
# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.1'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.125 0.125 0.375 1.000
Cu2     Cu   0.625 0.625 0.375 1.000
Cu3     Cu   0.875 0.625 0.125 1.000
Cu4     Cu   0.875 0.375 0.375 1.000
Cu5     Cu   0.625 0.375 0.125 1.000
Cu6     Cu   0.875 0.125 0.125 1.000
Cu7     Cu   0.625 0.125 0.375 1.000
Cu8     Cu   0.625 0.875 0.125 1.000
Cu9     Cu   0.875 0.875 0.375 1.000
Cu10    Cu   0.375 0.875 0.875 1.000
Cu11    Cu   0.125 0.875 0.625 1.000
Cu12    Cu   0.375 0.625 0.625 1.000
Cu13    Cu   0.125 0.625 0.875 1.000
Cu14    Cu   0.875 0.375 0.875 1.000
Cu15    Cu   0.625 0.375 0.625 1.000
Cu16    Cu   0.375 0.875 0.375 1.000
Cu17    Cu   0.125 0.875 0.125 1.000
Cu18    Cu   0.375 0.625 0.125 1.000
Cu19    Cu   0.125 0.625 0.375 1.000
Cu20    Cu   0.625 0.625 0.875 1.000
Cu21    Cu   0.875 0.625 0.625 1.000
Cu22    Cu   0.375 0.375 0.875 1.000
Cu23    Cu   0.125 0.375 0.625 1.000
Cu24    Cu   0.375 0.125 0.625 1.000
Cu25    Cu   0.125 0.125 0.875 1.000
Cu26    Cu   0.625 0.875 0.625 1.000
Cu27    Cu   0.875 0.875 0.875 1.000
Cu28    Cu   0.375 0.375 0.375 1.000
Cu29    Cu   0.125 0.375 0.125 1.000
Cu30    Cu   0.375 0.125 0.125 1.000
Cu31    Cu   0.625 0.125 0.875 1.000
Cu32    Cu   0.875 0.125 0.625 1.000
O33     O    0.75 0.75 0.25 1.000
O34     O    0.5 0.5 0 1.000
O35     O    0.5 0 0.5 1.000
O36     O    0 0.5 0.5 1.000
O37     O    0.5 0 0 1.000
O38     O    0.75 0.25 0.25 1.000
O39     O    0.75 0.75 0.75 1.000
O40     O    0.25 0.75 0.75 1.000
O41     O    0 0.5 0 1.000
O42     O    0.25 0.75 0.25 1.000
O43     O    0 0 0.5 1.000
O44     O    0.25 0.25 0.75 1.000
O45     O    0 0 0 1.000
O46     O    0.25 0.25 0.25 1.000
O47     O    0.75 0.25 0.75 1.000
O48     O    0.5 0.5 0.5 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.2'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12578 0.12608 0.37512 1.000
Cu2     Cu   0.62478 0.62551 0.37441 1.000
Cu3     Cu   0.87524 0.62506 0.12449 1.000
Cu4     Cu   0.87438 0.37458 0.3741 1.000
Cu5     Cu   0.62568 0.37469 0.12443 1.000
Cu6     Cu   0.87515 0.12532 0.12577 1.000
Cu7     Cu   0.62533 0.12441 0.37566 1.000
Cu8     Cu   0.6243 0.87524 0.12482 1.000
Cu9     Cu   0.87587 0.87502 0.37594 1.000
Cu10    Cu   0.37508 0.87462 0.87553 1.000
Cu11    Cu   0.12497 0.87376 0.62471 1.000
Cu12    Cu   0.37412 0.62536 0.62453 1.000
Cu13    Cu   0.12465 0.62496 0.8747 1.000
Cu14    Cu   0.87507 0.3749 0.87363 1.000
Cu15    Cu   0.62434 0.37501 0.6253 1.000
Cu16    Cu   0.37497 0.87499 0.37533 1.000
Cu17    Cu   0.1249 0.87473 0.12492 1.000
Cu18    Cu   0.37486 0.62446 0.12585 1.000
Cu19    Cu   0.12485 0.62522 0.37489 1.000
Cu20    Cu   0.62493 0.62467 0.87612 1.000
Cu21    Cu   0.87532 0.62525 0.6256 1.000
Cu22    Cu   0.37445 0.37583 0.8747 1.000
Cu23    Cu   0.12534 0.3745 0.62536 1.000
Cu24    Cu   0.3752 0.12461 0.62409 1.000
Cu25    Cu   0.12537 0.12499 0.87602 1.000
Cu26    Cu   0.6247 0.87633 0.6252 1.000
Cu27    Cu   0.87498 0.87493 0.87449 1.000
Cu28    Cu   0.37596 0.37498 0.37551 1.000
Cu29    Cu   0.1238 0.37542 0.12438 1.000
Cu30    Cu   0.37513 0.12437 0.12453 1.000
Cu31    Cu   0.62474 0.1249 0.87531 1.000
Cu32    Cu   0.87573 0.12607 0.62471 1.000
O33     O    0.74901 0.75008 0.25015 1.000
O34     O    0.50008 0.49942 0.00179 1.000
O35     O    0.49995 0.99993 0.49814 1.000
O36     O    0.99978 0.50054 0.49999 1.000
O37     O    0.49909 0.99906 0.0012 1.000
O38     O    0.74925 0.24952 0.24996 1.000
O39     O    0.74987 0.74969 0.75038 1.000
O40     O    0.25107 0.74917 0.74975 1.000
O41     O    0.00063 0.50128 0.99882 1.000
O42     O    0.25113 0.74906 0.25048 1.000
O43     O    0.00013 0.00038 0.49902 1.000
O44     O    0.25011 0.2493 0.75018 1.000
O45     O    0.99885 0.99915 0.00192 1.000
O46     O    0.25161 0.25031 0.24988 1.000
O47     O    0.74864 0.24977 0.74941 1.000
O48     O    0.50096 0.50026 0.49827 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.3'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12656 0.12715 0.37525 1.000
Cu2     Cu   0.62457 0.62602 0.37382 1.000
Cu3     Cu   0.87547 0.62511 0.12399 1.000
Cu4     Cu   0.87375 0.37417 0.37321 1.000
Cu5     Cu   0.62637 0.37438 0.12385 1.000
Cu6     Cu   0.87529 0.12563 0.12653 1.000
Cu7     Cu   0.62565 0.12383 0.37632 1.000
Cu8     Cu   0.62361 0.87547 0.12465 1.000
Cu9     Cu   0.87674 0.87505 0.37687 1.000
Cu10    Cu   0.37516 0.87424 0.87607 1.000
Cu11    Cu   0.12493 0.87251 0.62442 1.000
Cu12    Cu   0.37324 0.62572 0.62406 1.000
Cu13    Cu   0.12431 0.62492 0.87439 1.000
Cu14    Cu   0.87514 0.3748 0.87227 1.000
Cu15    Cu   0.62368 0.37502 0.62559 1.000
Cu16    Cu   0.37494 0.87498 0.37565 1.000
Cu17    Cu   0.1248 0.87445 0.12484 1.000
Cu18    Cu   0.37473 0.62392 0.12671 1.000
Cu19    Cu   0.12469 0.62544 0.37477 1.000
Cu20    Cu   0.62485 0.62433 0.87724 1.000
Cu21    Cu   0.87565 0.62551 0.62619 1.000
Cu22    Cu   0.3739 0.37666 0.8744 1.000
Cu23    Cu   0.12568 0.37401 0.62572 1.000
Cu24    Cu   0.37541 0.12422 0.62319 1.000
Cu25    Cu   0.12574 0.12498 0.87705 1.000
Cu26    Cu   0.6244 0.87767 0.62541 1.000
Cu27    Cu   0.87495 0.87485 0.87398 1.000
Cu28    Cu   0.37693 0.37496 0.37603 1.000
Cu29    Cu   0.12261 0.37584 0.12376 1.000
Cu30    Cu   0.37526 0.12374 0.12407 1.000
Cu31    Cu   0.62448 0.12481 0.87562 1.000
Cu32    Cu   0.87646 0.12714 0.62441 1.000
O33     O    0.74805 0.75016 0.2503 1.000
O34     O    0.50014 0.49885 0.00358 1.000
O35     O    0.49989 0.99985 0.49631 1.000
O36     O    0.99955 0.50108 0.49997 1.000
O37     O    0.49818 0.99812 0.00238 1.000
O38     O    0.74849 0.24905 0.24992 1.000
O39     O    0.74974 0.74939 0.75075 1.000
O40     O    0.25214 0.74835 0.7495 1.000
O41     O    0.00124 0.50254 0.99764 1.000
O42     O    0.25224 0.74814 0.25095 1.000
O43     O    0.00026 0.00077 0.49805 1.000
O44     O    0.25022 0.24861 0.75036 1.000
O45     O    0.99771 0.99831 0.00382 1.000
O46     O    0.25321 0.25063 0.24976 1.000
O47     O    0.74729 0.24953 0.74882 1.000
O48     O    0.50191 0.50052 0.49655 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.4'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12734 0.12823 0.37538 1.000
Cu2     Cu   0.62435 0.62653 0.37323 1.000
Cu3     Cu   0.8757 0.62517 0.12349 1.000
Cu4     Cu   0.87313 0.37375 0.37231 1.000
Cu5     Cu   0.62706 0.37407 0.12328 1.000
Cu6     Cu   0.87544 0.12595 0.1273 1.000
Cu7     Cu   0.62598 0.12325 0.37697 1.000
Cu8     Cu   0.62292 0.8757 0.12448 1.000
Cu9     Cu   0.8776 0.87506 0.3778 1.000
Cu10    Cu   0.37523 0.87386 0.8766 1.000
Cu11    Cu   0.12489 0.87127 0.62413 1.000
Cu12    Cu   0.37237 0.62607 0.62358 1.000
Cu13    Cu   0.12397 0.62489 0.87408 1.000
Cu14    Cu   0.87521 0.3747 0.87091 1.000
Cu15    Cu   0.62302 0.37503 0.62589 1.000
Cu16    Cu   0.37491 0.87497 0.37597 1.000
Cu17    Cu   0.12471 0.87417 0.12476 1.000
Cu18    Cu   0.37459 0.62338 0.12756 1.000
Cu19    Cu   0.12454 0.62566 0.37466 1.000
Cu20    Cu   0.62478 0.624 0.87836 1.000
Cu21    Cu   0.87597 0.62576 0.62679 1.000
Cu22    Cu   0.37335 0.37749 0.87411 1.000
Cu23    Cu   0.12601 0.37351 0.62608 1.000
Cu24    Cu   0.37561 0.12383 0.62228 1.000
Cu25    Cu   0.1261 0.12496 0.87807 1.000
Cu26    Cu   0.6241 0.87899 0.62561 1.000
Cu27    Cu   0.87493 0.87478 0.87347 1.000
Cu28    Cu   0.37789 0.37494 0.37654 1.000
Cu29    Cu   0.12142 0.37626 0.12315 1.000
Cu30    Cu   0.37539 0.12312 0.12361 1.000
Cu31    Cu   0.62422 0.12471 0.87594 1.000
Cu32    Cu   0.87719 0.1282 0.62412 1.000
O33     O    0.7471 0.75026 0.25044 1.000
O34     O    0.50021 0.49828 0.00533 1.000
O35     O    0.49984 0.99978 0.4945 1.000
O36     O    0.99933 0.50159 0.49996 1.000
O37     O    0.49729 0.99721 0.00353 1.000
O38     O    0.74774 0.24857 0.24988 1.000
O39     O    0.74959 0.74909 0.75111 1.000
O40     O    0.25318 0.74755 0.74927 1.000
O41     O    0.00183 0.50379 0.99647 1.000
O42     O    0.25334 0.74724 0.25142 1.000
O43     O    0.00042 0.00116 0.4971 1.000
O44     O    0.25034 0.2479 0.75054 1.000
O45     O    0.99657 0.99748 0.00569 1.000
O46     O    0.25478 0.25095 0.24962 1.000
O47     O    0.74596 0.24929 0.74824 1.000
O48     O    0.50285 0.50079 0.49488 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.5'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12811 0.1293 0.3755 1.000
Cu2     Cu   0.62413 0.62704 0.37265 1.000
Cu3     Cu   0.87593 0.62524 0.12299 1.000
Cu4     Cu   0.87252 0.37335 0.37143 1.000
Cu5     Cu   0.62774 0.37375 0.12271 1.000
Cu6     Cu   0.87559 0.12627 0.12807 1.000
Cu7     Cu   0.62632 0.12267 0.37763 1.000
Cu8     Cu   0.62223 0.87593 0.12431 1.000
Cu9     Cu   0.87845 0.87507 0.37872 1.000
Cu10    Cu   0.37531 0.87348 0.87713 1.000
Cu11    Cu   0.12486 0.87004 0.62384 1.000
Cu12    Cu   0.37151 0.62641 0.6231 1.000
Cu13    Cu   0.12363 0.62486 0.87376 1.000
Cu14    Cu   0.87528 0.3746 0.86955 1.000
Cu15    Cu   0.62235 0.37505 0.62617 1.000
Cu16    Cu   0.37487 0.87495 0.37629 1.000
Cu17    Cu   0.12462 0.87389 0.1247 1.000
Cu18    Cu   0.37446 0.62283 0.12841 1.000
Cu19    Cu   0.12438 0.62588 0.37454 1.000
Cu20    Cu   0.62471 0.62366 0.87949 1.000
Cu21    Cu   0.8763 0.62602 0.62738 1.000
Cu22    Cu   0.37281 0.37832 0.87381 1.000
Cu23    Cu   0.12635 0.37302 0.62643 1.000
Cu24    Cu   0.37581 0.12344 0.62137 1.000
Cu25    Cu   0.12646 0.12494 0.8791 1.000
Cu26    Cu   0.6238 0.88032 0.62582 1.000
Cu27    Cu   0.87491 0.87471 0.87297 1.000
Cu28    Cu   0.37884 0.37492 0.37704 1.000
Cu29    Cu   0.12024 0.37667 0.12254 1.000
Cu30    Cu   0.37551 0.1225 0.12315 1.000
Cu31    Cu   0.62395 0.1246 0.87626 1.000
Cu32    Cu   0.87792 0.12927 0.62382 1.000
O33     O    0.7462 0.75038 0.25057 1.000
O34     O    0.50025 0.49771 0.00705 1.000
O35     O    0.49978 0.99971 0.49273 1.000
O36     O    0.9991 0.50208 0.49994 1.000
O37     O    0.49642 0.99631 0.00464 1.000
O38     O    0.74699 0.24809 0.24984 1.000
O39     O    0.74942 0.74881 0.75147 1.000
O40     O    0.25419 0.74677 0.74906 1.000
O41     O    0.00238 0.50499 0.9953 1.000
O42     O    0.2544 0.74636 0.25188 1.000
O43     O    0.0006 0.00156 0.49619 1.000
O44     O    0.25048 0.2472 0.75072 1.000
O45     O    0.99546 0.99667 0.00751 1.000
O46     O    0.25633 0.2513 0.24947 1.000
O47     O    0.74465 0.24905 0.74768 1.000
O48     O    0.50378 0.50108 0.49326 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.6'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1289 0.13038 0.37562 1.000
Cu2     Cu   0.62392 0.62755 0.37206 1.000
Cu3     Cu   0.87615 0.62531 0.1225 1.000
Cu4     Cu   0.87191 0.37295 0.37054 1.000
Cu5     Cu   0.62843 0.37344 0.12215 1.000
Cu6     Cu   0.87573 0.12659 0.12884 1.000
Cu7     Cu   0.62666 0.1221 0.37827 1.000
Cu8     Cu   0.62155 0.87614 0.12415 1.000
Cu9     Cu   0.87929 0.87507 0.37963 1.000
Cu10    Cu   0.37538 0.8731 0.87765 1.000
Cu11    Cu   0.12482 0.8688 0.62354 1.000
Cu12    Cu   0.37067 0.62674 0.62259 1.000
Cu13    Cu   0.12331 0.62485 0.87343 1.000
Cu14    Cu   0.87535 0.37451 0.86819 1.000
Cu15    Cu   0.62168 0.37507 0.62646 1.000
Cu16    Cu   0.37483 0.87493 0.37661 1.000
Cu17    Cu   0.12454 0.87359 0.12464 1.000
Cu18    Cu   0.37433 0.62228 0.12926 1.000
Cu19    Cu   0.12423 0.6261 0.37443 1.000
Cu20    Cu   0.62464 0.62333 0.88061 1.000
Cu21    Cu   0.87662 0.62627 0.62797 1.000
Cu22    Cu   0.37226 0.37915 0.87352 1.000
Cu23    Cu   0.12667 0.37253 0.62677 1.000
Cu24    Cu   0.37601 0.12305 0.62047 1.000
Cu25    Cu   0.12681 0.12492 0.88014 1.000
Cu26    Cu   0.6235 0.88164 0.62603 1.000
Cu27    Cu   0.87489 0.87465 0.87246 1.000
Cu28    Cu   0.3798 0.37489 0.37755 1.000
Cu29    Cu   0.11906 0.37707 0.12194 1.000
Cu30    Cu   0.37563 0.12189 0.1227 1.000
Cu31    Cu   0.62368 0.12449 0.87658 1.000
Cu32    Cu   0.87865 0.13033 0.62353 1.000
O33     O    0.74536 0.75052 0.25069 1.000
O34     O    0.50028 0.49716 0.00872 1.000
O35     O    0.49973 0.99963 0.49103 1.000
O36     O    0.99887 0.50253 0.49991 1.000
O37     O    0.49558 0.99544 0.00569 1.000
O38     O    0.74624 0.24761 0.24981 1.000
O39     O    0.74922 0.74853 0.75182 1.000
O40     O    0.25516 0.74603 0.74889 1.000
O41     O    0.00287 0.50614 0.99415 1.000
O42     O    0.25542 0.74553 0.25233 1.000
O43     O    0.00082 0.00198 0.49533 1.000
O44     O    0.25062 0.2465 0.75089 1.000
O45     O    0.99436 0.99588 0.00928 1.000
O46     O    0.25784 0.25166 0.2493 1.000
O47     O    0.74336 0.2488 0.74712 1.000
O48     O    0.50468 0.50138 0.49172 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.7'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12968 0.13145 0.37574 1.000
Cu2     Cu   0.62371 0.62806 0.37146 1.000
Cu3     Cu   0.87637 0.62538 0.12201 1.000
Cu4     Cu   0.87132 0.37256 0.36967 1.000
Cu5     Cu   0.62913 0.37312 0.12158 1.000
Cu6     Cu   0.87587 0.12691 0.12961 1.000
Cu7     Cu   0.62701 0.12153 0.3789 1.000
Cu8     Cu   0.62088 0.87635 0.124 1.000
Cu9     Cu   0.88011 0.87506 0.38053 1.000
Cu10    Cu   0.37545 0.87271 0.87818 1.000
Cu11    Cu   0.12477 0.86757 0.62324 1.000
Cu12    Cu   0.36984 0.62705 0.62208 1.000
Cu13    Cu   0.123 0.62484 0.87309 1.000
Cu14    Cu   0.87543 0.37441 0.86683 1.000
Cu15    Cu   0.621 0.3751 0.62673 1.000
Cu16    Cu   0.37478 0.8749 0.37692 1.000
Cu17    Cu   0.12447 0.87329 0.12459 1.000
Cu18    Cu   0.37421 0.62173 0.1301 1.000
Cu19    Cu   0.12407 0.62632 0.37432 1.000
Cu20    Cu   0.62457 0.62299 0.88173 1.000
Cu21    Cu   0.87695 0.62653 0.62856 1.000
Cu22    Cu   0.37172 0.37999 0.87323 1.000
Cu23    Cu   0.12699 0.37205 0.62712 1.000
Cu24    Cu   0.37621 0.12266 0.61957 1.000
Cu25    Cu   0.12715 0.12488 0.88119 1.000
Cu26    Cu   0.62321 0.88296 0.62625 1.000
Cu27    Cu   0.87487 0.87458 0.87196 1.000
Cu28    Cu   0.38074 0.37486 0.37804 1.000
Cu29    Cu   0.1179 0.37746 0.12135 1.000
Cu30    Cu   0.37573 0.12128 0.12225 1.000
Cu31    Cu   0.6234 0.12438 0.87691 1.000
Cu32    Cu   0.87938 0.1314 0.62323 1.000
O33     O    0.74458 0.75069 0.25079 1.000
O34     O    0.50029 0.49663 0.01033 1.000
O35     O    0.49966 0.99955 0.4894 1.000
O36     O    0.99864 0.50294 0.49989 1.000
O37     O    0.49477 0.99459 0.00668 1.000
O38     O    0.7455 0.24712 0.24978 1.000
O39     O    0.74898 0.74827 0.75215 1.000
O40     O    0.25608 0.74533 0.74876 1.000
O41     O    0.0033 0.50724 0.99301 1.000
O42     O    0.25639 0.74475 0.25277 1.000
O43     O    0.00108 0.00242 0.49452 1.000
O44     O    0.25078 0.24578 0.75106 1.000
O45     O    0.99328 0.99513 0.01098 1.000
O46     O    0.25931 0.25204 0.2491 1.000
O47     O    0.74212 0.24855 0.74659 1.000
O48     O    0.50555 0.5017 0.49026 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.8'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13046 0.13253 0.37587 1.000
Cu2     Cu   0.6235 0.62857 0.37087 1.000
Cu3     Cu   0.87658 0.62546 0.12153 1.000
Cu4     Cu   0.87073 0.37217 0.3688 1.000
Cu5     Cu   0.62983 0.37279 0.12103 1.000
Cu6     Cu   0.87601 0.12723 0.13038 1.000
Cu7     Cu   0.62736 0.12098 0.37953 1.000
Cu8     Cu   0.62022 0.87655 0.12386 1.000
Cu9     Cu   0.88093 0.87503 0.38141 1.000
Cu10    Cu   0.37551 0.87231 0.87869 1.000
Cu11    Cu   0.12473 0.86634 0.62294 1.000
Cu12    Cu   0.36903 0.62734 0.62154 1.000
Cu13    Cu   0.12271 0.62485 0.87274 1.000
Cu14    Cu   0.8755 0.37433 0.86547 1.000
Cu15    Cu   0.62032 0.37514 0.627 1.000
Cu16    Cu   0.37473 0.87486 0.37722 1.000
Cu17    Cu   0.12441 0.87297 0.12455 1.000
Cu18    Cu   0.37409 0.62117 0.13094 1.000
Cu19    Cu   0.12391 0.62653 0.37421 1.000
Cu20    Cu   0.62449 0.62266 0.88285 1.000
Cu21    Cu   0.87727 0.62678 0.62916 1.000
Cu22    Cu   0.37118 0.38082 0.87294 1.000
Cu23    Cu   0.12731 0.37158 0.62745 1.000
Cu24    Cu   0.3764 0.12228 0.61867 1.000
Cu25    Cu   0.12749 0.12484 0.88225 1.000
Cu26    Cu   0.62293 0.88427 0.62647 1.000
Cu27    Cu   0.87485 0.87452 0.87147 1.000
Cu28    Cu   0.38169 0.37482 0.37853 1.000
Cu29    Cu   0.11674 0.37785 0.12077 1.000
Cu30    Cu   0.37583 0.12069 0.12182 1.000
Cu31    Cu   0.62312 0.12425 0.87724 1.000
Cu32    Cu   0.88011 0.13246 0.62293 1.000
O33     O    0.74388 0.75089 0.25087 1.000
O34     O    0.50027 0.49611 0.01187 1.000
O35     O    0.4996 0.99946 0.48786 1.000
O36     O    0.99841 0.5033 0.49985 1.000
O37     O    0.49399 0.99379 0.00757 1.000
O38     O    0.74476 0.24663 0.24976 1.000
O39     O    0.74871 0.74802 0.75246 1.000
O40     O    0.25694 0.74467 0.74868 1.000
O41     O    0.00364 0.50826 0.9919 1.000
O42     O    0.2573 0.74402 0.25321 1.000
O43     O    0.0014 0.00288 0.49379 1.000
O44     O    0.25096 0.24507 0.75122 1.000
O45     O    0.99223 0.9944 0.0126 1.000
O46     O    0.26073 0.25244 0.24888 1.000
O47     O    0.74091 0.24828 0.74607 1.000
O48     O    0.5064 0.50203 0.48891 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.9'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13125 0.13361 0.37599 1.000
Cu2     Cu   0.62329 0.62908 0.37028 1.000
Cu3     Cu   0.87678 0.62555 0.12106 1.000
Cu4     Cu   0.87015 0.3718 0.36794 1.000
Cu5     Cu   0.63053 0.37245 0.12047 1.000
Cu6     Cu   0.87615 0.12755 0.13115 1.000
Cu7     Cu   0.62773 0.12043 0.38015 1.000
Cu8     Cu   0.61957 0.87674 0.12373 1.000
Cu9     Cu   0.88172 0.87498 0.38228 1.000
Cu10    Cu   0.37557 0.87191 0.87921 1.000
Cu11    Cu   0.12468 0.86512 0.62263 1.000
Cu12    Cu   0.36825 0.62761 0.62098 1.000
Cu13    Cu   0.12244 0.62487 0.87237 1.000
Cu14    Cu   0.87558 0.37424 0.86412 1.000
Cu15    Cu   0.61962 0.37519 0.62726 1.000
Cu16    Cu   0.37466 0.87481 0.37751 1.000
Cu17    Cu   0.12436 0.87264 0.12452 1.000
Cu18    Cu   0.37398 0.6206 0.13178 1.000
Cu19    Cu   0.12375 0.62674 0.37411 1.000
Cu20    Cu   0.62442 0.62233 0.88398 1.000
Cu21    Cu   0.8776 0.62704 0.62975 1.000
Cu22    Cu   0.37065 0.38166 0.87266 1.000
Cu23    Cu   0.12762 0.3711 0.62778 1.000
Cu24    Cu   0.3766 0.12189 0.61777 1.000
Cu25    Cu   0.12781 0.12479 0.88331 1.000
Cu26    Cu   0.62265 0.88558 0.62669 1.000
Cu27    Cu   0.87484 0.87446 0.87098 1.000
Cu28    Cu   0.38263 0.37477 0.37902 1.000
Cu29    Cu   0.11559 0.37822 0.12019 1.000
Cu30    Cu   0.37591 0.1201 0.1214 1.000
Cu31    Cu   0.62282 0.12412 0.87758 1.000
Cu32    Cu   0.88084 0.13353 0.62263 1.000
O33     O    0.74327 0.75114 0.25092 1.000
O34     O    0.50021 0.4956 0.01334 1.000
O35     O    0.49952 0.99937 0.48642 1.000
O36     O    0.99817 0.50361 0.49981 1.000
O37     O    0.49326 0.99302 0.00837 1.000
O38     O    0.74402 0.24614 0.24974 1.000
O39     O    0.74839 0.74779 0.75276 1.000
O40     O    0.25773 0.74408 0.74865 1.000
O41     O    0.0039 0.5092 0.99082 1.000
O42     O    0.25814 0.74335 0.25364 1.000
O43     O    0.00178 0.00338 0.49312 1.000
O44     O    0.25116 0.24434 0.75138 1.000
O45     O    0.9912 0.9937 0.01414 1.000
O46     O    0.26209 0.25287 0.24862 1.000
O47     O    0.73976 0.248 0.74558 1.000
O48     O    0.50721 0.50239 0.48768 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.10'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13204 0.1347 0.3761 1.000
Cu2     Cu   0.62308 0.6296 0.36968 1.000
Cu3     Cu   0.87698 0.62564 0.12059 1.000
Cu4     Cu   0.86958 0.37144 0.36709 1.000
Cu5     Cu   0.63125 0.37211 0.11992 1.000
Cu6     Cu   0.87629 0.12788 0.13193 1.000
Cu7     Cu   0.62812 0.1199 0.38075 1.000
Cu8     Cu   0.61893 0.87691 0.12362 1.000
Cu9     Cu   0.8825 0.87492 0.38313 1.000
Cu10    Cu   0.37563 0.8715 0.87972 1.000
Cu11    Cu   0.12462 0.8639 0.62231 1.000
Cu12    Cu   0.36748 0.62786 0.62039 1.000
Cu13    Cu   0.12218 0.62492 0.87197 1.000
Cu14    Cu   0.87566 0.37416 0.86276 1.000
Cu15    Cu   0.61891 0.37524 0.62751 1.000
Cu16    Cu   0.37459 0.87475 0.37779 1.000
Cu17    Cu   0.12432 0.8723 0.12451 1.000
Cu18    Cu   0.37387 0.62002 0.13261 1.000
Cu19    Cu   0.12358 0.62696 0.37401 1.000
Cu20    Cu   0.62435 0.62199 0.88511 1.000
Cu21    Cu   0.87793 0.62729 0.63034 1.000
Cu22    Cu   0.37012 0.3825 0.87238 1.000
Cu23    Cu   0.12792 0.37064 0.6281 1.000
Cu24    Cu   0.37679 0.12151 0.61687 1.000
Cu25    Cu   0.12813 0.12473 0.88439 1.000
Cu26    Cu   0.62237 0.88689 0.62693 1.000
Cu27    Cu   0.87483 0.87441 0.8705 1.000
Cu28    Cu   0.38356 0.37472 0.37949 1.000
Cu29    Cu   0.11446 0.37859 0.11963 1.000
Cu30    Cu   0.37599 0.11953 0.12099 1.000
Cu31    Cu   0.62252 0.12398 0.87793 1.000
Cu32    Cu   0.88157 0.13459 0.62233 1.000
O33     O    0.74275 0.75144 0.25094 1.000
O34     O    0.50012 0.49512 0.01472 1.000
O35     O    0.49944 0.99928 0.48509 1.000
O36     O    0.99793 0.50385 0.49976 1.000
O37     O    0.49256 0.99229 0.00907 1.000
O38     O    0.74329 0.24563 0.24973 1.000
O39     O    0.74803 0.74758 0.75304 1.000
O40     O    0.25845 0.74355 0.7487 1.000
O41     O    0.00405 0.51005 0.98977 1.000
O42     O    0.25891 0.74276 0.25406 1.000
O43     O    0.00223 0.00391 0.49253 1.000
O44     O    0.25139 0.24361 0.75154 1.000
O45     O    0.9902 0.99304 0.01558 1.000
O46     O    0.2634 0.25332 0.24834 1.000
O47     O    0.73865 0.24771 0.74512 1.000
O48     O    0.508 0.50276 0.48657 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.11'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13284 0.13579 0.37622 1.000
Cu2     Cu   0.62287 0.63012 0.36908 1.000
Cu3     Cu   0.87716 0.62575 0.12013 1.000
Cu4     Cu   0.86902 0.37109 0.36625 1.000
Cu5     Cu   0.63197 0.37176 0.11937 1.000
Cu6     Cu   0.87643 0.1282 0.13272 1.000
Cu7     Cu   0.62852 0.11938 0.38134 1.000
Cu8     Cu   0.61831 0.87706 0.12352 1.000
Cu9     Cu   0.88326 0.87483 0.38397 1.000
Cu10    Cu   0.37568 0.87109 0.88023 1.000
Cu11    Cu   0.12456 0.86268 0.62199 1.000
Cu12    Cu   0.36674 0.62808 0.61977 1.000
Cu13    Cu   0.12195 0.62498 0.87155 1.000
Cu14    Cu   0.87575 0.37408 0.86139 1.000
Cu15    Cu   0.6182 0.37531 0.62775 1.000
Cu16    Cu   0.3745 0.87468 0.37806 1.000
Cu17    Cu   0.1243 0.87194 0.12452 1.000
Cu18    Cu   0.37378 0.61943 0.13344 1.000
Cu19    Cu   0.12341 0.62716 0.3739 1.000
Cu20    Cu   0.62428 0.62165 0.88625 1.000
Cu21    Cu   0.87826 0.62755 0.63093 1.000
Cu22    Cu   0.36959 0.38334 0.8721 1.000
Cu23    Cu   0.12821 0.37018 0.62841 1.000
Cu24    Cu   0.37697 0.12114 0.61597 1.000
Cu25    Cu   0.12844 0.12466 0.88549 1.000
Cu26    Cu   0.6221 0.88819 0.62717 1.000
Cu27    Cu   0.87483 0.87436 0.87002 1.000
Cu28    Cu   0.38449 0.37465 0.37996 1.000
Cu29    Cu   0.11333 0.37894 0.11907 1.000
Cu30    Cu   0.37604 0.11897 0.12059 1.000
Cu31    Cu   0.62221 0.12383 0.87829 1.000
Cu32    Cu   0.88231 0.13566 0.62203 1.000
O33     O    0.74234 0.75179 0.25093 1.000
O34     O    0.49999 0.49466 0.01601 1.000
O35     O    0.49936 0.99917 0.48387 1.000
O36     O    0.99769 0.50404 0.49971 1.000
O37     O    0.4919 0.99161 0.00965 1.000
O38     O    0.74256 0.24513 0.24973 1.000
O39     O    0.74761 0.74739 0.75331 1.000
O40     O    0.25908 0.74308 0.74882 1.000
O41     O    0.00409 0.5108 0.98875 1.000
O42     O    0.2596 0.74224 0.25448 1.000
O43     O    0.00275 0.00449 0.49203 1.000
O44     O    0.25164 0.24287 0.75169 1.000
O45     O    0.98922 0.99241 0.01693 1.000
O46     O    0.26465 0.2538 0.24802 1.000
O47     O    0.73759 0.24739 0.74468 1.000
O48     O    0.50874 0.50315 0.48561 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.12'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13365 0.13689 0.37633 1.000
Cu2     Cu   0.62267 0.63065 0.36847 1.000
Cu3     Cu   0.87734 0.62586 0.11967 1.000
Cu4     Cu   0.86847 0.37075 0.36541 1.000
Cu5     Cu   0.6327 0.3714 0.11882 1.000
Cu6     Cu   0.87656 0.12853 0.13351 1.000
Cu7     Cu   0.62894 0.11887 0.38193 1.000
Cu8     Cu   0.6177 0.8772 0.12344 1.000
Cu9     Cu   0.884 0.87473 0.38479 1.000
Cu10    Cu   0.37572 0.87066 0.88073 1.000
Cu11    Cu   0.1245 0.86146 0.62166 1.000
Cu12    Cu   0.36603 0.62827 0.61911 1.000
Cu13    Cu   0.12174 0.62507 0.87111 1.000
Cu14    Cu   0.87583 0.37401 0.86003 1.000
Cu15    Cu   0.61747 0.37538 0.62798 1.000
Cu16    Cu   0.3744 0.87458 0.37833 1.000
Cu17    Cu   0.12429 0.87156 0.12453 1.000
Cu18    Cu   0.37369 0.61883 0.13427 1.000
Cu19    Cu   0.12324 0.62737 0.3738 1.000
Cu20    Cu   0.62421 0.62131 0.88739 1.000
Cu21    Cu   0.87859 0.6278 0.63152 1.000
Cu22    Cu   0.36906 0.3842 0.87182 1.000
Cu23    Cu   0.12849 0.36972 0.62872 1.000
Cu24    Cu   0.37716 0.12076 0.61507 1.000
Cu25    Cu   0.12874 0.12458 0.8866 1.000
Cu26    Cu   0.62183 0.8895 0.62741 1.000
Cu27    Cu   0.87483 0.87432 0.86954 1.000
Cu28    Cu   0.38541 0.37457 0.38042 1.000
Cu29    Cu   0.11221 0.37928 0.11853 1.000
Cu30    Cu   0.37608 0.11843 0.12021 1.000
Cu31    Cu   0.62188 0.12367 0.87865 1.000
Cu32    Cu   0.88305 0.13673 0.62172 1.000
O33     O    0.74205 0.75219 0.25088 1.000
O34     O    0.49982 0.49422 0.0172 1.000
O35     O    0.49926 0.99906 0.48279 1.000
O36     O    0.99744 0.50416 0.49965 1.000
O37     O    0.49129 0.99097 0.0101 1.000
O38     O    0.74183 0.24461 0.24973 1.000
O39     O    0.74713 0.74722 0.75355 1.000
O40     O    0.25963 0.74269 0.74901 1.000
O41     O    0.004 0.51144 0.98778 1.000
O42     O    0.2602 0.7418 0.2549 1.000
O43     O    0.00335 0.0051 0.49162 1.000
O44     O    0.25192 0.24212 0.75184 1.000
O45     O    0.98827 0.99181 0.01817 1.000
O46     O    0.26584 0.25431 0.24767 1.000
O47     O    0.73659 0.24706 0.74427 1.000
O48     O    0.50946 0.50357 0.48479 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.13'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13447 0.138 0.37645 1.000
Cu2     Cu   0.62247 0.63119 0.36785 1.000
Cu3     Cu   0.8775 0.62599 0.11922 1.000
Cu4     Cu   0.86793 0.37042 0.36458 1.000
Cu5     Cu   0.63345 0.37103 0.11827 1.000
Cu6     Cu   0.8767 0.12887 0.1343 1.000
Cu7     Cu   0.62937 0.11837 0.3825 1.000
Cu8     Cu   0.6171 0.87732 0.12338 1.000
Cu9     Cu   0.88473 0.8746 0.38559 1.000
Cu10    Cu   0.37576 0.87022 0.88122 1.000
Cu11    Cu   0.12443 0.86023 0.62132 1.000
Cu12    Cu   0.36534 0.62844 0.61842 1.000
Cu13    Cu   0.12156 0.62518 0.87063 1.000
Cu14    Cu   0.87592 0.37393 0.85865 1.000
Cu15    Cu   0.61672 0.37548 0.6282 1.000
Cu16    Cu   0.37428 0.87448 0.37858 1.000
Cu17    Cu   0.1243 0.87117 0.12457 1.000
Cu18    Cu   0.3736 0.61821 0.1351 1.000
Cu19    Cu   0.12306 0.62758 0.37371 1.000
Cu20    Cu   0.62414 0.62097 0.88854 1.000
Cu21    Cu   0.87893 0.62806 0.63212 1.000
Cu22    Cu   0.36853 0.38506 0.87155 1.000
Cu23    Cu   0.12877 0.36927 0.62902 1.000
Cu24    Cu   0.37734 0.12038 0.61416 1.000
Cu25    Cu   0.12903 0.12449 0.88774 1.000
Cu26    Cu   0.62157 0.89081 0.62767 1.000
Cu27    Cu   0.87483 0.87428 0.86907 1.000
Cu28    Cu   0.38633 0.37448 0.38087 1.000
Cu29    Cu   0.1111 0.37962 0.11799 1.000
Cu30    Cu   0.37609 0.1179 0.11984 1.000
Cu31    Cu   0.62155 0.1235 0.87903 1.000
Cu32    Cu   0.88379 0.13781 0.6214 1.000
O33     O    0.74187 0.75265 0.25079 1.000
O34     O    0.49961 0.49381 0.01829 1.000
O35     O    0.49915 0.99894 0.48184 1.000
O36     O    0.99719 0.50421 0.49958 1.000
O37     O    0.49073 0.99037 0.01043 1.000
O38     O    0.74111 0.24409 0.24975 1.000
O39     O    0.7466 0.74707 0.75377 1.000
O40     O    0.2601 0.74239 0.7493 1.000
O41     O    0.00378 0.51197 0.98684 1.000
O42     O    0.26071 0.74145 0.25532 1.000
O43     O    0.00403 0.00577 0.49131 1.000
O44     O    0.25223 0.24135 0.75199 1.000
O45     O    0.98734 0.99124 0.01932 1.000
O46     O    0.26697 0.25485 0.24728 1.000
O47     O    0.73565 0.24671 0.74388 1.000
O48     O    0.51013 0.50401 0.48413 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.14'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1353 0.13913 0.37656 1.000
Cu2     Cu   0.62227 0.63173 0.36722 1.000
Cu3     Cu   0.87766 0.62613 0.11877 1.000
Cu4     Cu   0.86741 0.37011 0.36376 1.000
Cu5     Cu   0.6342 0.37065 0.11772 1.000
Cu6     Cu   0.87684 0.1292 0.13511 1.000
Cu7     Cu   0.62984 0.11788 0.38306 1.000
Cu8     Cu   0.61652 0.87742 0.12334 1.000
Cu9     Cu   0.88544 0.87445 0.38638 1.000
Cu10    Cu   0.37579 0.86977 0.88172 1.000
Cu11    Cu   0.12436 0.85901 0.62097 1.000
Cu12    Cu   0.36467 0.62858 0.6177 1.000
Cu13    Cu   0.12141 0.62532 0.87013 1.000
Cu14    Cu   0.87601 0.37387 0.85726 1.000
Cu15    Cu   0.61595 0.37558 0.62841 1.000
Cu16    Cu   0.37415 0.87435 0.37882 1.000
Cu17    Cu   0.12433 0.87075 0.12462 1.000
Cu18    Cu   0.37353 0.61758 0.13593 1.000
Cu19    Cu   0.12287 0.62778 0.37362 1.000
Cu20    Cu   0.62407 0.62063 0.88971 1.000
Cu21    Cu   0.87927 0.62832 0.63272 1.000
Cu22    Cu   0.368 0.38592 0.87128 1.000
Cu23    Cu   0.12904 0.36882 0.62931 1.000
Cu24    Cu   0.37751 0.12001 0.61325 1.000
Cu25    Cu   0.12931 0.12439 0.88889 1.000
Cu26    Cu   0.62131 0.89212 0.62794 1.000
Cu27    Cu   0.87483 0.87425 0.86861 1.000
Cu28    Cu   0.38725 0.37438 0.38131 1.000
Cu29    Cu   0.11 0.37994 0.11746 1.000
Cu30    Cu   0.37609 0.11739 0.11949 1.000
Cu31    Cu   0.6212 0.12331 0.87942 1.000
Cu32    Cu   0.88455 0.1389 0.62109 1.000
O33     O    0.74181 0.75318 0.25066 1.000
O34     O    0.49935 0.49341 0.01928 1.000
O35     O    0.49904 0.9988 0.48103 1.000
O36     O    0.99694 0.50418 0.4995 1.000
O37     O    0.49021 0.98982 0.01061 1.000
O38     O    0.74039 0.24355 0.24977 1.000
O39     O    0.746 0.74694 0.75398 1.000
O40     O    0.26047 0.74215 0.74966 1.000
O41     O    0.00343 0.51238 0.98595 1.000
O42     O    0.26113 0.74118 0.25573 1.000
O43     O    0.0048 0.00648 0.49108 1.000
O44     O    0.25257 0.24057 0.75213 1.000
O45     O    0.98644 0.9907 0.02035 1.000
O46     O    0.26803 0.25542 0.24686 1.000
O47     O    0.73477 0.24634 0.74353 1.000
O48     O    0.51076 0.50447 0.48364 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.15'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13614 0.14027 0.37667 1.000
Cu2     Cu   0.62207 0.63228 0.36659 1.000
Cu3     Cu   0.87781 0.62628 0.11833 1.000
Cu4     Cu   0.86689 0.3698 0.36294 1.000
Cu5     Cu   0.63498 0.37026 0.11717 1.000
Cu6     Cu   0.87698 0.12955 0.13592 1.000
Cu7     Cu   0.63032 0.11741 0.3836 1.000
Cu8     Cu   0.61595 0.87749 0.12331 1.000
Cu9     Cu   0.88613 0.87427 0.38716 1.000
Cu10    Cu   0.37581 0.8693 0.88221 1.000
Cu11    Cu   0.12428 0.85777 0.62062 1.000
Cu12    Cu   0.36403 0.62869 0.61693 1.000
Cu13    Cu   0.12128 0.62548 0.86959 1.000
Cu14    Cu   0.87611 0.3738 0.85586 1.000
Cu15    Cu   0.61516 0.3757 0.62861 1.000
Cu16    Cu   0.374 0.87421 0.37905 1.000
Cu17    Cu   0.12437 0.87031 0.12469 1.000
Cu18    Cu   0.37347 0.61693 0.13677 1.000
Cu19    Cu   0.12268 0.62799 0.37353 1.000
Cu20    Cu   0.62401 0.62028 0.89088 1.000
Cu21    Cu   0.87961 0.62858 0.63333 1.000
Cu22    Cu   0.36747 0.3868 0.87101 1.000
Cu23    Cu   0.1293 0.36838 0.62959 1.000
Cu24    Cu   0.37768 0.11964 0.61234 1.000
Cu25    Cu   0.12958 0.12428 0.89008 1.000
Cu26    Cu   0.62106 0.89343 0.62822 1.000
Cu27    Cu   0.87484 0.87422 0.86814 1.000
Cu28    Cu   0.38817 0.37427 0.38175 1.000
Cu29    Cu   0.10889 0.38025 0.11694 1.000
Cu30    Cu   0.37607 0.11689 0.11915 1.000
Cu31    Cu   0.62084 0.12312 0.87982 1.000
Cu32    Cu   0.8853 0.14 0.62077 1.000
O33     O    0.74188 0.75377 0.25048 1.000
O34     O    0.49904 0.49304 0.02016 1.000
O35     O    0.49891 0.99866 0.48036 1.000
O36     O    0.99668 0.50409 0.49941 1.000
O37     O    0.48975 0.98931 0.01064 1.000
O38     O    0.73966 0.24301 0.24981 1.000
O39     O    0.74534 0.74683 0.75417 1.000
O40     O    0.26076 0.74201 0.75012 1.000
O41     O    0.00293 0.51267 0.98509 1.000
O42     O    0.26144 0.741 0.25614 1.000
O43     O    0.00567 0.00725 0.49096 1.000
O44     O    0.25294 0.23977 0.75227 1.000
O45     O    0.98557 0.9902 0.02128 1.000
O46     O    0.26904 0.25602 0.24639 1.000
O47     O    0.73394 0.24594 0.74321 1.000
O48     O    0.51136 0.50495 0.48331 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.16'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.137 0.14142 0.37678 1.000
Cu2     Cu   0.62188 0.63285 0.36594 1.000
Cu3     Cu   0.87794 0.62644 0.1179 1.000
Cu4     Cu   0.86639 0.36952 0.36213 1.000
Cu5     Cu   0.63577 0.36985 0.11661 1.000
Cu6     Cu   0.87712 0.12989 0.13675 1.000
Cu7     Cu   0.63084 0.11695 0.38414 1.000
Cu8     Cu   0.6154 0.87755 0.12331 1.000
Cu9     Cu   0.88681 0.87407 0.38793 1.000
Cu10    Cu   0.37583 0.86882 0.8827 1.000
Cu11    Cu   0.12419 0.85653 0.62025 1.000
Cu12    Cu   0.3634 0.62877 0.61611 1.000
Cu13    Cu   0.12118 0.62567 0.86902 1.000
Cu14    Cu   0.8762 0.37374 0.85444 1.000
Cu15    Cu   0.61436 0.37583 0.6288 1.000
Cu16    Cu   0.37384 0.87405 0.37927 1.000
Cu17    Cu   0.12443 0.86985 0.12477 1.000
Cu18    Cu   0.37341 0.61626 0.13761 1.000
Cu19    Cu   0.12248 0.62819 0.37344 1.000
Cu20    Cu   0.62394 0.61993 0.89208 1.000
Cu21    Cu   0.87996 0.62884 0.63394 1.000
Cu22    Cu   0.36693 0.3877 0.87074 1.000
Cu23    Cu   0.12955 0.36794 0.62987 1.000
Cu24    Cu   0.37785 0.11927 0.61142 1.000
Cu25    Cu   0.12984 0.12415 0.89129 1.000
Cu26    Cu   0.62081 0.89476 0.62851 1.000
Cu27    Cu   0.87486 0.8742 0.86768 1.000
Cu28    Cu   0.38909 0.37414 0.38218 1.000
Cu29    Cu   0.10779 0.38055 0.11643 1.000
Cu30    Cu   0.37602 0.11641 0.11883 1.000
Cu31    Cu   0.62046 0.12291 0.88023 1.000
Cu32    Cu   0.88607 0.14111 0.62044 1.000
O33     O    0.74208 0.75443 0.25026 1.000
O34     O    0.49869 0.49269 0.02094 1.000
O35     O    0.49878 0.9985 0.47985 1.000
O36     O    0.99641 0.50392 0.49931 1.000
O37     O    0.48934 0.98886 0.01053 1.000
O38     O    0.73894 0.24245 0.24987 1.000
O39     O    0.74461 0.74675 0.75433 1.000
O40     O    0.26095 0.74194 0.75066 1.000
O41     O    0.00229 0.51284 0.98427 1.000
O42     O    0.26165 0.74092 0.25655 1.000
O43     O    0.00662 0.00807 0.49093 1.000
O44     O    0.25334 0.23896 0.75241 1.000
O45     O    0.98473 0.98972 0.0221 1.000
O46     O    0.26998 0.25665 0.24589 1.000
O47     O    0.73318 0.24552 0.74291 1.000
O48     O    0.51192 0.50546 0.48316 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.17'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13787 0.1426 0.37688 1.000
Cu2     Cu   0.62168 0.63342 0.36528 1.000
Cu3     Cu   0.87807 0.62661 0.11747 1.000
Cu4     Cu   0.86589 0.36924 0.36131 1.000
Cu5     Cu   0.63657 0.36943 0.11605 1.000
Cu6     Cu   0.87726 0.13024 0.13759 1.000
Cu7     Cu   0.63138 0.1165 0.38467 1.000
Cu8     Cu   0.61487 0.87758 0.12334 1.000
Cu9     Cu   0.88747 0.87385 0.38869 1.000
Cu10    Cu   0.37584 0.86832 0.88318 1.000
Cu11    Cu   0.1241 0.85528 0.61986 1.000
Cu12    Cu   0.3628 0.62882 0.61526 1.000
Cu13    Cu   0.1211 0.62588 0.86842 1.000
Cu14    Cu   0.8763 0.37368 0.853 1.000
Cu15    Cu   0.61353 0.37598 0.62898 1.000
Cu16    Cu   0.37365 0.87386 0.37948 1.000
Cu17    Cu   0.1245 0.86937 0.12487 1.000
Cu18    Cu   0.37337 0.61556 0.13845 1.000
Cu19    Cu   0.12227 0.62839 0.37336 1.000
Cu20    Cu   0.62387 0.61958 0.89328 1.000
Cu21    Cu   0.88032 0.62911 0.63455 1.000
Cu22    Cu   0.36639 0.3886 0.87047 1.000
Cu23    Cu   0.1298 0.36749 0.63014 1.000
Cu24    Cu   0.37801 0.1189 0.6105 1.000
Cu25    Cu   0.1301 0.12401 0.89253 1.000
Cu26    Cu   0.62057 0.89609 0.62881 1.000
Cu27    Cu   0.87488 0.87419 0.86722 1.000
Cu28    Cu   0.39001 0.37399 0.3826 1.000
Cu29    Cu   0.10669 0.38084 0.11592 1.000
Cu30    Cu   0.37594 0.11595 0.11853 1.000
Cu31    Cu   0.62007 0.12269 0.88066 1.000
Cu32    Cu   0.88685 0.14224 0.6201 1.000
O33     O    0.74242 0.75515 0.24999 1.000
O34     O    0.49829 0.49235 0.0216 1.000
O35     O    0.49864 0.99832 0.47949 1.000
O36     O    0.99614 0.50368 0.4992 1.000
O37     O    0.48898 0.98845 0.01026 1.000
O38     O    0.73822 0.24189 0.24993 1.000
O39     O    0.74381 0.74669 0.75448 1.000
O40     O    0.26107 0.74195 0.75128 1.000
O41     O    0.00149 0.51288 0.98349 1.000
O42     O    0.26176 0.74092 0.25695 1.000
O43     O    0.00767 0.00894 0.491 1.000
O44     O    0.25378 0.23812 0.75255 1.000
O45     O    0.98391 0.98927 0.02281 1.000
O46     O    0.27085 0.25731 0.24534 1.000
O47     O    0.73248 0.24508 0.74265 1.000
O48     O    0.51243 0.506 0.48318 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.18'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13876 0.14379 0.37699 1.000
Cu2     Cu   0.62149 0.63402 0.3646 1.000
Cu3     Cu   0.87818 0.62681 0.11705 1.000
Cu4     Cu   0.8654 0.36898 0.3605 1.000
Cu5     Cu   0.6374 0.369 0.11548 1.000
Cu6     Cu   0.87741 0.13059 0.13844 1.000
Cu7     Cu   0.63195 0.11606 0.38519 1.000
Cu8     Cu   0.61435 0.87759 0.12338 1.000
Cu9     Cu   0.88813 0.8736 0.38944 1.000
Cu10    Cu   0.37583 0.8678 0.88366 1.000
Cu11    Cu   0.124 0.85401 0.61947 1.000
Cu12    Cu   0.36222 0.62885 0.61435 1.000
Cu13    Cu   0.12105 0.62612 0.86778 1.000
Cu14    Cu   0.8764 0.37362 0.85153 1.000
Cu15    Cu   0.61267 0.37614 0.62915 1.000
Cu16    Cu   0.37344 0.87366 0.37968 1.000
Cu17    Cu   0.12459 0.86886 0.12499 1.000
Cu18    Cu   0.37333 0.61485 0.1393 1.000
Cu19    Cu   0.12205 0.62858 0.37329 1.000
Cu20    Cu   0.62381 0.61922 0.89451 1.000
Cu21    Cu   0.88068 0.62938 0.63517 1.000
Cu22    Cu   0.36585 0.38952 0.8702 1.000
Cu23    Cu   0.13004 0.36705 0.6304 1.000
Cu24    Cu   0.37817 0.11853 0.60957 1.000
Cu25    Cu   0.13035 0.12386 0.8938 1.000
Cu26    Cu   0.62033 0.89743 0.62914 1.000
Cu27    Cu   0.8749 0.87418 0.86676 1.000
Cu28    Cu   0.39093 0.37383 0.38301 1.000
Cu29    Cu   0.10559 0.38112 0.11542 1.000
Cu30    Cu   0.37585 0.11551 0.11825 1.000
Cu31    Cu   0.61966 0.12246 0.88109 1.000
Cu32    Cu   0.88764 0.14339 0.61976 1.000
O33     O    0.7429 0.75595 0.24968 1.000
O34     O    0.49784 0.49203 0.02215 1.000
O35     O    0.49849 0.99813 0.47928 1.000
O36     O    0.99587 0.50336 0.49908 1.000
O37     O    0.48869 0.9881 0.00983 1.000
O38     O    0.7375 0.24131 0.25002 1.000
O39     O    0.74293 0.74665 0.75462 1.000
O40     O    0.2611 0.74204 0.75198 1.000
O41     O    0.00055 0.5128 0.98273 1.000
O42     O    0.26175 0.74102 0.25735 1.000
O43     O    0.00882 0.00986 0.49116 1.000
O44     O    0.25425 0.23727 0.7527 1.000
O45     O    0.98312 0.98885 0.02341 1.000
O46     O    0.27166 0.25801 0.24476 1.000
O47     O    0.73184 0.2446 0.74241 1.000
O48     O    0.51291 0.50657 0.48338 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.19'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13968 0.14502 0.37709 1.000
Cu2     Cu   0.6213 0.63462 0.36391 1.000
Cu3     Cu   0.87828 0.62701 0.11663 1.000
Cu4     Cu   0.86493 0.36873 0.3597 1.000
Cu5     Cu   0.63824 0.36855 0.11491 1.000
Cu6     Cu   0.87756 0.13095 0.1393 1.000
Cu7     Cu   0.63255 0.11563 0.38571 1.000
Cu8     Cu   0.61385 0.87758 0.12346 1.000
Cu9     Cu   0.88877 0.87333 0.39018 1.000
Cu10    Cu   0.37582 0.86726 0.88414 1.000
Cu11    Cu   0.12389 0.85273 0.61906 1.000
Cu12    Cu   0.36166 0.62885 0.6134 1.000
Cu13    Cu   0.12103 0.62639 0.86711 1.000
Cu14    Cu   0.87651 0.37357 0.85005 1.000
Cu15    Cu   0.61179 0.37632 0.62931 1.000
Cu16    Cu   0.37322 0.87343 0.37986 1.000
Cu17    Cu   0.1247 0.86833 0.12513 1.000
Cu18    Cu   0.3733 0.61411 0.14016 1.000
Cu19    Cu   0.12182 0.62878 0.37322 1.000
Cu20    Cu   0.62374 0.61886 0.89576 1.000
Cu21    Cu   0.88105 0.62966 0.6358 1.000
Cu22    Cu   0.36529 0.39045 0.86993 1.000
Cu23    Cu   0.13027 0.36661 0.63066 1.000
Cu24    Cu   0.37832 0.11817 0.60863 1.000
Cu25    Cu   0.13059 0.1237 0.89511 1.000
Cu26    Cu   0.6201 0.89879 0.62947 1.000
Cu27    Cu   0.87492 0.87418 0.8663 1.000
Cu28    Cu   0.39186 0.37365 0.38342 1.000
Cu29    Cu   0.10449 0.38139 0.11492 1.000
Cu30    Cu   0.37572 0.11509 0.11798 1.000
Cu31    Cu   0.61924 0.12221 0.88155 1.000
Cu32    Cu   0.88845 0.14455 0.61941 1.000
O33     O    0.74351 0.75681 0.24933 1.000
O34     O    0.49735 0.49171 0.02258 1.000
O35     O    0.49833 0.99792 0.47922 1.000
O36     O    0.99559 0.50296 0.49896 1.000
O37     O    0.48845 0.98781 0.00925 1.000
O38     O    0.73678 0.24073 0.25011 1.000
O39     O    0.74199 0.74663 0.75473 1.000
O40     O    0.26106 0.7422 0.75274 1.000
O41     O    0.99946 0.5126 0.98198 1.000
O42     O    0.26164 0.7412 0.25773 1.000
O43     O    0.01006 0.01083 0.49142 1.000
O44     O    0.25475 0.23639 0.75284 1.000
O45     O    0.98237 0.98845 0.0239 1.000
O46     O    0.27241 0.25874 0.24413 1.000
O47     O    0.73126 0.2441 0.74221 1.000
O48     O    0.51334 0.50717 0.48376 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.20'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14062 0.14627 0.37719 1.000
Cu2     Cu   0.62112 0.63524 0.3632 1.000
Cu3     Cu   0.87836 0.62724 0.11621 1.000
Cu4     Cu   0.86446 0.3685 0.35889 1.000
Cu5     Cu   0.6391 0.3681 0.11432 1.000
Cu6     Cu   0.87772 0.13131 0.14018 1.000
Cu7     Cu   0.63319 0.11521 0.38622 1.000
Cu8     Cu   0.61336 0.87754 0.12355 1.000
Cu9     Cu   0.88941 0.87303 0.39092 1.000
Cu10    Cu   0.37579 0.86669 0.88462 1.000
Cu11    Cu   0.12377 0.85144 0.61863 1.000
Cu12    Cu   0.36111 0.62882 0.61241 1.000
Cu13    Cu   0.12102 0.62668 0.8664 1.000
Cu14    Cu   0.87661 0.37352 0.84853 1.000
Cu15    Cu   0.61089 0.37651 0.62947 1.000
Cu16    Cu   0.37297 0.87317 0.38004 1.000
Cu17    Cu   0.12482 0.86777 0.12528 1.000
Cu18    Cu   0.37327 0.61335 0.14104 1.000
Cu19    Cu   0.12158 0.62897 0.37315 1.000
Cu20    Cu   0.62368 0.6185 0.89704 1.000
Cu21    Cu   0.88143 0.62994 0.63644 1.000
Cu22    Cu   0.36474 0.39141 0.86966 1.000
Cu23    Cu   0.1305 0.36617 0.63091 1.000
Cu24    Cu   0.37846 0.1178 0.60769 1.000
Cu25    Cu   0.13082 0.12352 0.89645 1.000
Cu26    Cu   0.61987 0.90016 0.62983 1.000
Cu27    Cu   0.87495 0.87418 0.86585 1.000
Cu28    Cu   0.39279 0.37345 0.38382 1.000
Cu29    Cu   0.10338 0.38165 0.11443 1.000
Cu30    Cu   0.37556 0.11469 0.11774 1.000
Cu31    Cu   0.6188 0.12195 0.88201 1.000
Cu32    Cu   0.88926 0.14573 0.61906 1.000
O33     O    0.74427 0.75773 0.24893 1.000
O34     O    0.49682 0.4914 0.02291 1.000
O35     O    0.49817 0.9977 0.4793 1.000
O36     O    0.9953 0.50249 0.49882 1.000
O37     O    0.48828 0.98758 0.00851 1.000
O38     O    0.73605 0.24014 0.25023 1.000
O39     O    0.74097 0.74664 0.75483 1.000
O40     O    0.26095 0.74243 0.75356 1.000
O41     O    0.99824 0.51228 0.98124 1.000
O42     O    0.26141 0.74147 0.2581 1.000
O43     O    0.01139 0.01184 0.49177 1.000
O44     O    0.25529 0.2355 0.75299 1.000
O45     O    0.98165 0.98808 0.02428 1.000
O46     O    0.27309 0.25951 0.24345 1.000
O47     O    0.73075 0.24358 0.74203 1.000
O48     O    0.51372 0.5078 0.48432 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.21'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14158 0.14754 0.37729 1.000
Cu2     Cu   0.62094 0.63589 0.36247 1.000
Cu3     Cu   0.87844 0.62748 0.1158 1.000
Cu4     Cu   0.86401 0.36829 0.35809 1.000
Cu5     Cu   0.63998 0.36763 0.11372 1.000
Cu6     Cu   0.87789 0.13168 0.14107 1.000
Cu7     Cu   0.63386 0.1148 0.38672 1.000
Cu8     Cu   0.61289 0.87748 0.12368 1.000
Cu9     Cu   0.89004 0.87272 0.39166 1.000
Cu10    Cu   0.37576 0.8661 0.88509 1.000
Cu11    Cu   0.12364 0.85013 0.61819 1.000
Cu12    Cu   0.36058 0.62877 0.61137 1.000
Cu13    Cu   0.12104 0.62698 0.86567 1.000
Cu14    Cu   0.87672 0.37346 0.84698 1.000
Cu15    Cu   0.60996 0.37672 0.62962 1.000
Cu16    Cu   0.3727 0.8729 0.38021 1.000
Cu17    Cu   0.12496 0.86719 0.12546 1.000
Cu18    Cu   0.37325 0.61257 0.14193 1.000
Cu19    Cu   0.12132 0.62915 0.3731 1.000
Cu20    Cu   0.62362 0.61813 0.89833 1.000
Cu21    Cu   0.88181 0.63022 0.63709 1.000
Cu22    Cu   0.36417 0.39237 0.86938 1.000
Cu23    Cu   0.13072 0.36573 0.63116 1.000
Cu24    Cu   0.37859 0.11745 0.60674 1.000
Cu25    Cu   0.13105 0.12333 0.89783 1.000
Cu26    Cu   0.61965 0.90154 0.63021 1.000
Cu27    Cu   0.87498 0.87418 0.86539 1.000
Cu28    Cu   0.39372 0.37324 0.38421 1.000
Cu29    Cu   0.10228 0.3819 0.11395 1.000
Cu30    Cu   0.37538 0.11431 0.11751 1.000
Cu31    Cu   0.61835 0.12168 0.88249 1.000
Cu32    Cu   0.8901 0.14694 0.61869 1.000
O33     O    0.74516 0.75872 0.24849 1.000
O34     O    0.49626 0.49109 0.02312 1.000
O35     O    0.49801 0.99746 0.47953 1.000
O36     O    0.995 0.50195 0.49867 1.000
O37     O    0.48818 0.98741 0.00763 1.000
O38     O    0.73533 0.23955 0.25036 1.000
O39     O    0.73989 0.74668 0.75492 1.000
O40     O    0.26078 0.74273 0.75443 1.000
O41     O    0.99688 0.51186 0.9805 1.000
O42     O    0.26107 0.74182 0.25844 1.000
O43     O    0.01281 0.01288 0.49221 1.000
O44     O    0.25586 0.23458 0.75314 1.000
O45     O    0.98098 0.98774 0.02456 1.000
O46     O    0.27371 0.26032 0.24274 1.000
O47     O    0.73028 0.24303 0.74187 1.000
O48     O    0.51407 0.50848 0.48505 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.22'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14256 0.14884 0.37738 1.000
Cu2     Cu   0.62076 0.63654 0.36172 1.000
Cu3     Cu   0.8785 0.62774 0.11539 1.000
Cu4     Cu   0.86357 0.36809 0.35729 1.000
Cu5     Cu   0.64087 0.36715 0.1131 1.000
Cu6     Cu   0.87807 0.13204 0.14198 1.000
Cu7     Cu   0.63455 0.11439 0.38722 1.000
Cu8     Cu   0.61243 0.87739 0.12382 1.000
Cu9     Cu   0.89067 0.87239 0.3924 1.000
Cu10    Cu   0.37571 0.86548 0.88556 1.000
Cu11    Cu   0.12351 0.84881 0.61773 1.000
Cu12    Cu   0.36006 0.6287 0.61029 1.000
Cu13    Cu   0.12106 0.62731 0.86491 1.000
Cu14    Cu   0.87683 0.37341 0.84541 1.000
Cu15    Cu   0.60901 0.37694 0.62977 1.000
Cu16    Cu   0.37241 0.8726 0.38037 1.000
Cu17    Cu   0.12511 0.86659 0.12564 1.000
Cu18    Cu   0.37324 0.61176 0.14283 1.000
Cu19    Cu   0.12105 0.62934 0.37305 1.000
Cu20    Cu   0.62356 0.61776 0.89964 1.000
Cu21    Cu   0.88221 0.63051 0.63774 1.000
Cu22    Cu   0.36359 0.39336 0.8691 1.000
Cu23    Cu   0.13093 0.36529 0.6314 1.000
Cu24    Cu   0.37871 0.1171 0.60578 1.000
Cu25    Cu   0.13127 0.12312 0.89924 1.000
Cu26    Cu   0.61944 0.90293 0.63061 1.000
Cu27    Cu   0.87501 0.8742 0.86493 1.000
Cu28    Cu   0.39467 0.373 0.3846 1.000
Cu29    Cu   0.10116 0.38213 0.11347 1.000
Cu30    Cu   0.37517 0.11395 0.1173 1.000
Cu31    Cu   0.61788 0.12139 0.88298 1.000
Cu32    Cu   0.89094 0.14817 0.61832 1.000
O33     O    0.74618 0.75976 0.24803 1.000
O34     O    0.49566 0.49077 0.02322 1.000
O35     O    0.49785 0.9972 0.47988 1.000
O36     O    0.9947 0.50133 0.49851 1.000
O37     O    0.48816 0.9873 0.0066 1.000
O38     O    0.73461 0.23895 0.25051 1.000
O39     O    0.73873 0.74674 0.75499 1.000
O40     O    0.26055 0.74308 0.75533 1.000
O41     O    0.99539 0.51134 0.97975 1.000
O42     O    0.26063 0.74225 0.25875 1.000
O43     O    0.01431 0.01396 0.49273 1.000
O44     O    0.25645 0.23365 0.75329 1.000
O45     O    0.98034 0.98742 0.02473 1.000
O46     O    0.27426 0.26116 0.24198 1.000
O47     O    0.72987 0.24246 0.74173 1.000
O48     O    0.51436 0.5092 0.48595 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.23'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14357 0.15017 0.37748 1.000
Cu2     Cu   0.62059 0.63722 0.36096 1.000
Cu3     Cu   0.87854 0.62803 0.11499 1.000
Cu4     Cu   0.86314 0.36791 0.35649 1.000
Cu5     Cu   0.64178 0.36666 0.11247 1.000
Cu6     Cu   0.87826 0.13241 0.14289 1.000
Cu7     Cu   0.63528 0.11399 0.38772 1.000
Cu8     Cu   0.61199 0.87728 0.124 1.000
Cu9     Cu   0.89129 0.87203 0.39313 1.000
Cu10    Cu   0.37564 0.86484 0.88602 1.000
Cu11    Cu   0.12336 0.84747 0.61726 1.000
Cu12    Cu   0.35955 0.62861 0.60917 1.000
Cu13    Cu   0.1211 0.62765 0.86412 1.000
Cu14    Cu   0.87693 0.37337 0.8438 1.000
Cu15    Cu   0.60804 0.37716 0.62991 1.000
Cu16    Cu   0.3721 0.87228 0.38052 1.000
Cu17    Cu   0.12527 0.86596 0.12585 1.000
Cu18    Cu   0.37323 0.61093 0.14375 1.000
Cu19    Cu   0.12076 0.62951 0.37302 1.000
Cu20    Cu   0.6235 0.61739 0.90098 1.000
Cu21    Cu   0.88261 0.6308 0.63841 1.000
Cu22    Cu   0.36301 0.39435 0.86881 1.000
Cu23    Cu   0.13114 0.36484 0.63164 1.000
Cu24    Cu   0.37882 0.11676 0.60483 1.000
Cu25    Cu   0.13149 0.12291 0.9007 1.000
Cu26    Cu   0.61924 0.90434 0.63104 1.000
Cu27    Cu   0.87504 0.87421 0.86447 1.000
Cu28    Cu   0.39561 0.37275 0.38498 1.000
Cu29    Cu   0.10005 0.38235 0.11301 1.000
Cu30    Cu   0.37492 0.11361 0.11712 1.000
Cu31    Cu   0.6174 0.1211 0.88348 1.000
Cu32    Cu   0.8918 0.14942 0.61795 1.000
O33     O    0.74734 0.76086 0.24753 1.000
O34     O    0.49503 0.49043 0.02321 1.000
O35     O    0.4977 0.99691 0.48037 1.000
O36     O    0.9944 0.50064 0.49834 1.000
O37     O    0.48821 0.98726 0.00544 1.000
O38     O    0.7339 0.23835 0.25067 1.000
O39     O    0.73751 0.74682 0.75505 1.000
O40     O    0.26029 0.74348 0.75625 1.000
O41     O    0.99379 0.51072 0.97897 1.000
O42     O    0.26008 0.74275 0.25903 1.000
O43     O    0.01589 0.01506 0.49333 1.000
O44     O    0.25708 0.2327 0.75345 1.000
O45     O    0.97976 0.98713 0.02481 1.000
O46     O    0.27474 0.26204 0.24118 1.000
O47     O    0.72952 0.24187 0.74162 1.000
O48     O    0.51461 0.50997 0.487 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.24'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1446 0.15153 0.37757 1.000
Cu2     Cu   0.62042 0.63791 0.36017 1.000
Cu3     Cu   0.87857 0.62833 0.1146 1.000
Cu4     Cu   0.86272 0.36774 0.3557 1.000
Cu5     Cu   0.6427 0.36616 0.11182 1.000
Cu6     Cu   0.87846 0.13277 0.14382 1.000
Cu7     Cu   0.63603 0.1136 0.38821 1.000
Cu8     Cu   0.61157 0.87715 0.1242 1.000
Cu9     Cu   0.89191 0.87167 0.39387 1.000
Cu10    Cu   0.37557 0.86417 0.88648 1.000
Cu11    Cu   0.12321 0.84612 0.61677 1.000
Cu12    Cu   0.35906 0.6285 0.60801 1.000
Cu13    Cu   0.12115 0.628 0.86332 1.000
Cu14    Cu   0.87704 0.37332 0.84217 1.000
Cu15    Cu   0.60705 0.3774 0.63005 1.000
Cu16    Cu   0.37178 0.87193 0.38066 1.000
Cu17    Cu   0.12544 0.86532 0.12606 1.000
Cu18    Cu   0.37322 0.61009 0.14469 1.000
Cu19    Cu   0.12046 0.62968 0.37299 1.000
Cu20    Cu   0.62345 0.61702 0.90233 1.000
Cu21    Cu   0.88301 0.6311 0.63907 1.000
Cu22    Cu   0.36242 0.39536 0.86853 1.000
Cu23    Cu   0.13135 0.3644 0.63187 1.000
Cu24    Cu   0.37891 0.11643 0.60387 1.000
Cu25    Cu   0.1317 0.12268 0.90218 1.000
Cu26    Cu   0.61905 0.90575 0.63149 1.000
Cu27    Cu   0.87508 0.87423 0.86401 1.000
Cu28    Cu   0.39657 0.37249 0.38535 1.000
Cu29    Cu   0.09894 0.38256 0.11255 1.000
Cu30    Cu   0.37465 0.11329 0.11695 1.000
Cu31    Cu   0.61691 0.12079 0.884 1.000
Cu32    Cu   0.89267 0.15068 0.61756 1.000
O33     O    0.74863 0.76199 0.24701 1.000
O34     O    0.49438 0.49008 0.0231 1.000
O35     O    0.49757 0.99661 0.48095 1.000
O36     O    0.99409 0.49988 0.49816 1.000
O37     O    0.48833 0.9873 0.00417 1.000
O38     O    0.73318 0.23776 0.25085 1.000
O39     O    0.73623 0.74693 0.7551 1.000
O40     O    0.25999 0.74393 0.75717 1.000
O41     O    0.99208 0.51002 0.97816 1.000
O42     O    0.25942 0.74331 0.25927 1.000
O43     O    0.01754 0.01617 0.49401 1.000
O44     O    0.25773 0.23174 0.75362 1.000
O45     O    0.97923 0.98686 0.02478 1.000
O46     O    0.27517 0.26296 0.24034 1.000
O47     O    0.72922 0.24126 0.74152 1.000
O48     O    0.51481 0.51079 0.4882 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.25'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14565 0.15291 0.37766 1.000
Cu2     Cu   0.62025 0.63862 0.35937 1.000
Cu3     Cu   0.87858 0.62864 0.11421 1.000
Cu4     Cu   0.86232 0.3676 0.35492 1.000
Cu5     Cu   0.64363 0.36566 0.11116 1.000
Cu6     Cu   0.87867 0.13313 0.14475 1.000
Cu7     Cu   0.63681 0.1132 0.38871 1.000
Cu8     Cu   0.61116 0.87699 0.12442 1.000
Cu9     Cu   0.89253 0.87129 0.3946 1.000
Cu10    Cu   0.37548 0.86348 0.88694 1.000
Cu11    Cu   0.12304 0.84476 0.61626 1.000
Cu12    Cu   0.35857 0.62837 0.60682 1.000
Cu13    Cu   0.1212 0.62836 0.86249 1.000
Cu14    Cu   0.87714 0.37327 0.84051 1.000
Cu15    Cu   0.60604 0.37765 0.6302 1.000
Cu16    Cu   0.37143 0.87157 0.3808 1.000
Cu17    Cu   0.12562 0.86466 0.12629 1.000
Cu18    Cu   0.37321 0.60923 0.14564 1.000
Cu19    Cu   0.12013 0.62984 0.37297 1.000
Cu20    Cu   0.6234 0.61665 0.9037 1.000
Cu21    Cu   0.88343 0.6314 0.63975 1.000
Cu22    Cu   0.36181 0.39639 0.86823 1.000
Cu23    Cu   0.13155 0.36395 0.63209 1.000
Cu24    Cu   0.37898 0.11611 0.60292 1.000
Cu25    Cu   0.13191 0.12244 0.9037 1.000
Cu26    Cu   0.61886 0.90716 0.63196 1.000
Cu27    Cu   0.87511 0.87425 0.86355 1.000
Cu28    Cu   0.39752 0.3722 0.38571 1.000
Cu29    Cu   0.09782 0.38276 0.11209 1.000
Cu30    Cu   0.37436 0.11299 0.1168 1.000
Cu31    Cu   0.61641 0.12048 0.88451 1.000
Cu32    Cu   0.89356 0.15197 0.61717 1.000
O33     O    0.75003 0.76317 0.24647 1.000
O34     O    0.49372 0.48971 0.02289 1.000
O35     O    0.49745 0.99629 0.48163 1.000
O36     O    0.99377 0.49906 0.49797 1.000
O37     O    0.48854 0.9874 0.00279 1.000
O38     O    0.73247 0.23717 0.25104 1.000
O39     O    0.73489 0.74706 0.75513 1.000
O40     O    0.25967 0.74441 0.75806 1.000
O41     O    0.99029 0.50924 0.97731 1.000
O42     O    0.25867 0.74392 0.25945 1.000
O43     O    0.01925 0.01729 0.49475 1.000
O44     O    0.25839 0.23077 0.7538 1.000
O45     O    0.97875 0.98662 0.02467 1.000
O46     O    0.27552 0.26391 0.23947 1.000
O47     O    0.72896 0.24064 0.74144 1.000
O48     O    0.51497 0.51165 0.48953 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.26'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14672 0.15431 0.37774 1.000
Cu2     Cu   0.62009 0.63935 0.35855 1.000
Cu3     Cu   0.87858 0.62898 0.11383 1.000
Cu4     Cu   0.86194 0.36747 0.35414 1.000
Cu5     Cu   0.64457 0.36515 0.11048 1.000
Cu6     Cu   0.87889 0.13348 0.14569 1.000
Cu7     Cu   0.63762 0.11281 0.3892 1.000
Cu8     Cu   0.61077 0.87681 0.12467 1.000
Cu9     Cu   0.89315 0.87089 0.39534 1.000
Cu10    Cu   0.37538 0.86277 0.88738 1.000
Cu11    Cu   0.12287 0.8434 0.61573 1.000
Cu12    Cu   0.35808 0.62823 0.6056 1.000
Cu13    Cu   0.12125 0.62872 0.86166 1.000
Cu14    Cu   0.87724 0.37322 0.83883 1.000
Cu15    Cu   0.60501 0.37789 0.63034 1.000
Cu16    Cu   0.37107 0.87119 0.38093 1.000
Cu17    Cu   0.12581 0.86398 0.12653 1.000
Cu18    Cu   0.37321 0.60835 0.14661 1.000
Cu19    Cu   0.1198 0.63 0.37297 1.000
Cu20    Cu   0.62336 0.61628 0.90508 1.000
Cu21    Cu   0.88384 0.63171 0.64043 1.000
Cu22    Cu   0.3612 0.39741 0.86793 1.000
Cu23    Cu   0.13174 0.3635 0.63231 1.000
Cu24    Cu   0.37904 0.11581 0.60198 1.000
Cu25    Cu   0.13211 0.12219 0.90524 1.000
Cu26    Cu   0.6187 0.90858 0.63246 1.000
Cu27    Cu   0.87515 0.87428 0.86309 1.000
Cu28    Cu   0.39848 0.37191 0.38607 1.000
Cu29    Cu   0.09672 0.38294 0.11165 1.000
Cu30    Cu   0.37403 0.11272 0.11667 1.000
Cu31    Cu   0.6159 0.12016 0.88503 1.000
Cu32    Cu   0.89445 0.15327 0.61677 1.000
O33     O    0.75154 0.76437 0.24592 1.000
O34     O    0.49304 0.48931 0.02258 1.000
O35     O    0.49735 0.99593 0.48239 1.000
O36     O    0.99345 0.49818 0.49777 1.000
O37     O    0.48881 0.98757 0.00134 1.000
O38     O    0.73178 0.2366 0.25125 1.000
O39     O    0.73351 0.74722 0.75516 1.000
O40     O    0.25934 0.74493 0.75892 1.000
O41     O    0.98842 0.50841 0.97642 1.000
O42     O    0.25783 0.74457 0.25958 1.000
O43     O    0.02102 0.01841 0.49556 1.000
O44     O    0.25908 0.22979 0.75399 1.000
O45     O    0.97834 0.98641 0.02447 1.000
O46     O    0.27581 0.2649 0.23856 1.000
O47     O    0.72875 0.24001 0.74137 1.000
O48     O    0.51507 0.51258 0.49097 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.27'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14781 0.15573 0.37782 1.000
Cu2     Cu   0.61994 0.64008 0.35771 1.000
Cu3     Cu   0.87856 0.62934 0.11346 1.000
Cu4     Cu   0.86157 0.36736 0.35338 1.000
Cu5     Cu   0.64551 0.36465 0.10979 1.000
Cu6     Cu   0.87914 0.13383 0.14662 1.000
Cu7     Cu   0.63844 0.11242 0.3897 1.000
Cu8     Cu   0.61039 0.87662 0.12493 1.000
Cu9     Cu   0.89377 0.8705 0.39608 1.000
Cu10    Cu   0.37526 0.86203 0.88782 1.000
Cu11    Cu   0.12268 0.84203 0.6152 1.000
Cu12    Cu   0.35761 0.62807 0.60436 1.000
Cu13    Cu   0.1213 0.62907 0.86083 1.000
Cu14    Cu   0.87734 0.37317 0.83713 1.000
Cu15    Cu   0.60398 0.37814 0.63049 1.000
Cu16    Cu   0.3707 0.8708 0.38105 1.000
Cu17    Cu   0.126 0.86329 0.12678 1.000
Cu18    Cu   0.3732 0.60747 0.1476 1.000
Cu19    Cu   0.11944 0.63014 0.37298 1.000
Cu20    Cu   0.62332 0.61592 0.90646 1.000
Cu21    Cu   0.88426 0.63202 0.64111 1.000
Cu22    Cu   0.36058 0.39845 0.86763 1.000
Cu23    Cu   0.13192 0.36305 0.63253 1.000
Cu24    Cu   0.37907 0.11553 0.60105 1.000
Cu25    Cu   0.13231 0.12192 0.90681 1.000
Cu26    Cu   0.61855 0.90999 0.63299 1.000
Cu27    Cu   0.87518 0.87431 0.86263 1.000
Cu28    Cu   0.39944 0.37159 0.38641 1.000
Cu29    Cu   0.09561 0.3831 0.11122 1.000
Cu30    Cu   0.37368 0.11246 0.11656 1.000
Cu31    Cu   0.61538 0.11984 0.88555 1.000
Cu32    Cu   0.89535 0.15458 0.61637 1.000
O33     O    0.75315 0.76559 0.24537 1.000
O34     O    0.49236 0.48889 0.02219 1.000
O35     O    0.49728 0.99556 0.4832 1.000
O36     O    0.99313 0.49725 0.49756 1.000
O37     O    0.48917 0.98781 0.99982 1.000
O38     O    0.73109 0.23605 0.25146 1.000
O39     O    0.73209 0.74741 0.75518 1.000
O40     O    0.259 0.74546 0.75972 1.000
O41     O    0.9865 0.50753 0.97548 1.000
O42     O    0.2569 0.74525 0.25965 1.000
O43     O    0.02283 0.01952 0.49641 1.000
O44     O    0.25977 0.22882 0.75419 1.000
O45     O    0.978 0.98623 0.02418 1.000
O46     O    0.27604 0.26592 0.23762 1.000
O47     O    0.72858 0.23938 0.74132 1.000
O48     O    0.51512 0.51356 0.4925 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.28'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14891 0.15716 0.3779 1.000
Cu2     Cu   0.6198 0.64083 0.35687 1.000
Cu3     Cu   0.87853 0.62971 0.1131 1.000
Cu4     Cu   0.86122 0.36728 0.35263 1.000
Cu5     Cu   0.64645 0.36414 0.10907 1.000
Cu6     Cu   0.87939 0.13416 0.14756 1.000
Cu7     Cu   0.63927 0.11203 0.3902 1.000
Cu8     Cu   0.61003 0.8764 0.12522 1.000
Cu9     Cu   0.89439 0.87009 0.39681 1.000
Cu10    Cu   0.37513 0.86128 0.88826 1.000
Cu11    Cu   0.12249 0.84066 0.61464 1.000
Cu12    Cu   0.35714 0.62791 0.6031 1.000
Cu13    Cu   0.12133 0.62942 0.85999 1.000
Cu14    Cu   0.87743 0.37311 0.83541 1.000
Cu15    Cu   0.60295 0.3784 0.63065 1.000
Cu16    Cu   0.37032 0.87039 0.38117 1.000
Cu17    Cu   0.12619 0.86259 0.12704 1.000
Cu18    Cu   0.3732 0.60657 0.1486 1.000
Cu19    Cu   0.11906 0.63027 0.37301 1.000
Cu20    Cu   0.62329 0.61557 0.90785 1.000
Cu21    Cu   0.88468 0.63233 0.64179 1.000
Cu22    Cu   0.35996 0.39948 0.86731 1.000
Cu23    Cu   0.1321 0.3626 0.63273 1.000
Cu24    Cu   0.37908 0.11527 0.60014 1.000
Cu25    Cu   0.1325 0.12165 0.9084 1.000
Cu26    Cu   0.61841 0.91138 0.63354 1.000
Cu27    Cu   0.8752 0.87434 0.86217 1.000
Cu28    Cu   0.40039 0.37127 0.38675 1.000
Cu29    Cu   0.09452 0.38325 0.11081 1.000
Cu30    Cu   0.37331 0.11223 0.11646 1.000
Cu31    Cu   0.61487 0.11952 0.88607 1.000
Cu32    Cu   0.89626 0.1559 0.61597 1.000
O33     O    0.75484 0.76681 0.24482 1.000
O34     O    0.49168 0.48843 0.02173 1.000
O35     O    0.49723 0.99515 0.48404 1.000
O36     O    0.99281 0.49628 0.49735 1.000
O37     O    0.48959 0.98811 0.99826 1.000
O38     O    0.73041 0.23552 0.25168 1.000
O39     O    0.73064 0.74761 0.7552 1.000
O40     O    0.25868 0.74602 0.76045 1.000
O41     O    0.98455 0.50662 0.97448 1.000
O42     O    0.25591 0.74595 0.25965 1.000
O43     O    0.02467 0.0206 0.49732 1.000
O44     O    0.26048 0.22786 0.7544 1.000
O45     O    0.97772 0.98608 0.02383 1.000
O46     O    0.27621 0.26697 0.23665 1.000
O47     O    0.72844 0.23875 0.74126 1.000
O48     O    0.51513 0.51459 0.49409 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.29'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15002 0.1586 0.37797 1.000
Cu2     Cu   0.61966 0.64159 0.35602 1.000
Cu3     Cu   0.87848 0.6301 0.11274 1.000
Cu4     Cu   0.86089 0.36722 0.35189 1.000
Cu5     Cu   0.64739 0.36364 0.10835 1.000
Cu6     Cu   0.87967 0.13448 0.14848 1.000
Cu7     Cu   0.64012 0.11163 0.3907 1.000
Cu8     Cu   0.60968 0.87617 0.12552 1.000
Cu9     Cu   0.89501 0.86969 0.39754 1.000
Cu10    Cu   0.37499 0.86051 0.88868 1.000
Cu11    Cu   0.12228 0.8393 0.61408 1.000
Cu12    Cu   0.35667 0.62774 0.60184 1.000
Cu13    Cu   0.12135 0.62975 0.85916 1.000
Cu14    Cu   0.87752 0.37306 0.83369 1.000
Cu15    Cu   0.60191 0.37864 0.63081 1.000
Cu16    Cu   0.36993 0.86997 0.38129 1.000
Cu17    Cu   0.12638 0.8619 0.12729 1.000
Cu18    Cu   0.37319 0.60568 0.1496 1.000
Cu19    Cu   0.11867 0.63039 0.37305 1.000
Cu20    Cu   0.62327 0.61522 0.90923 1.000
Cu21    Cu   0.88511 0.63264 0.64246 1.000
Cu22    Cu   0.35932 0.40051 0.867 1.000
Cu23    Cu   0.13228 0.36216 0.63293 1.000
Cu24    Cu   0.37906 0.11504 0.59925 1.000
Cu25    Cu   0.13268 0.12137 0.90999 1.000
Cu26    Cu   0.6183 0.91277 0.63413 1.000
Cu27    Cu   0.87523 0.87437 0.86172 1.000
Cu28    Cu   0.40135 0.37094 0.38707 1.000
Cu29    Cu   0.09345 0.38338 0.1104 1.000
Cu30    Cu   0.37291 0.11201 0.11638 1.000
Cu31    Cu   0.61436 0.1192 0.88658 1.000
Cu32    Cu   0.89716 0.15722 0.61556 1.000
O33     O    0.75659 0.76803 0.24428 1.000
O34     O    0.49101 0.48794 0.0212 1.000
O35     O    0.49722 0.99471 0.48489 1.000
O36     O    0.99249 0.49527 0.49713 1.000
O37     O    0.49007 0.98847 0.9967 1.000
O38     O    0.72975 0.23502 0.2519 1.000
O39     O    0.72917 0.74784 0.75521 1.000
O40     O    0.25836 0.74658 0.76108 1.000
O41     O    0.98257 0.50568 0.97343 1.000
O42     O    0.25486 0.74665 0.25959 1.000
O43     O    0.02653 0.02166 0.49825 1.000
O44     O    0.26118 0.22691 0.75462 1.000
O45     O    0.97753 0.98596 0.02341 1.000
O46     O    0.27632 0.26805 0.23567 1.000
O47     O    0.72834 0.23813 0.74122 1.000
O48     O    0.5151 0.51568 0.49573 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.30'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15114 0.16005 0.37804 1.000
Cu2     Cu   0.61953 0.64235 0.35516 1.000
Cu3     Cu   0.87842 0.6305 0.1124 1.000
Cu4     Cu   0.86059 0.36718 0.35118 1.000
Cu5     Cu   0.64831 0.36315 0.10761 1.000
Cu6     Cu   0.87995 0.13479 0.14939 1.000
Cu7     Cu   0.64097 0.11124 0.39121 1.000
Cu8     Cu   0.60935 0.87592 0.12584 1.000
Cu9     Cu   0.89563 0.86929 0.39827 1.000
Cu10    Cu   0.37484 0.85973 0.8891 1.000
Cu11    Cu   0.12207 0.83795 0.6135 1.000
Cu12    Cu   0.3562 0.62757 0.60057 1.000
Cu13    Cu   0.12136 0.63007 0.85834 1.000
Cu14    Cu   0.8776 0.373 0.83196 1.000
Cu15    Cu   0.60089 0.37888 0.63098 1.000
Cu16    Cu   0.36953 0.86955 0.3814 1.000
Cu17    Cu   0.12656 0.8612 0.12755 1.000
Cu18    Cu   0.37318 0.60478 0.15062 1.000
Cu19    Cu   0.11826 0.6305 0.37311 1.000
Cu20    Cu   0.62325 0.61489 0.91061 1.000
Cu21    Cu   0.88553 0.63296 0.64313 1.000
Cu22    Cu   0.35869 0.40153 0.86667 1.000
Cu23    Cu   0.13245 0.36172 0.63313 1.000
Cu24    Cu   0.37902 0.11483 0.5984 1.000
Cu25    Cu   0.13286 0.12109 0.91159 1.000
Cu26    Cu   0.6182 0.91413 0.63474 1.000
Cu27    Cu   0.87525 0.8744 0.86127 1.000
Cu28    Cu   0.40229 0.3706 0.38738 1.000
Cu29    Cu   0.09238 0.3835 0.11001 1.000
Cu30    Cu   0.3725 0.11181 0.11632 1.000
Cu31    Cu   0.61386 0.11889 0.88708 1.000
Cu32    Cu   0.89807 0.15854 0.61515 1.000
O33     O    0.75841 0.76925 0.24376 1.000
O34     O    0.49035 0.48741 0.02062 1.000
O35     O    0.49725 0.99424 0.48573 1.000
O36     O    0.99217 0.49423 0.4969 1.000
O37     O    0.4906 0.98887 0.99515 1.000
O38     O    0.72911 0.23456 0.25213 1.000
O39     O    0.7277 0.74809 0.75522 1.000
O40     O    0.25807 0.74715 0.76161 1.000
O41     O    0.9806 0.50475 0.97234 1.000
O42     O    0.25376 0.74734 0.25946 1.000
O43     O    0.0284 0.02268 0.49922 1.000
O44     O    0.26187 0.22598 0.75486 1.000
O45     O    0.97741 0.98587 0.02294 1.000
O46     O    0.27637 0.26915 0.23467 1.000
O47     O    0.72826 0.23752 0.74117 1.000
O48     O    0.51503 0.51682 0.49739 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.31'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15225 0.16149 0.3781 1.000
Cu2     Cu   0.61941 0.64311 0.3543 1.000
Cu3     Cu   0.87834 0.63091 0.11207 1.000
Cu4     Cu   0.86031 0.36716 0.35049 1.000
Cu5     Cu   0.64922 0.36267 0.10686 1.000
Cu6     Cu   0.88026 0.13507 0.15029 1.000
Cu7     Cu   0.64182 0.11084 0.39171 1.000
Cu8     Cu   0.60904 0.87566 0.12617 1.000
Cu9     Cu   0.89625 0.86889 0.399 1.000
Cu10    Cu   0.37468 0.85894 0.88951 1.000
Cu11    Cu   0.12185 0.83661 0.61292 1.000
Cu12    Cu   0.35574 0.6274 0.59931 1.000
Cu13    Cu   0.12134 0.63037 0.85754 1.000
Cu14    Cu   0.87766 0.37294 0.83023 1.000
Cu15    Cu   0.59987 0.37911 0.63116 1.000
Cu16    Cu   0.36913 0.86912 0.38151 1.000
Cu17    Cu   0.12674 0.86051 0.12781 1.000
Cu18    Cu   0.37316 0.60389 0.15164 1.000
Cu19    Cu   0.11784 0.63059 0.37318 1.000
Cu20    Cu   0.62324 0.61457 0.91197 1.000
Cu21    Cu   0.88594 0.63327 0.64379 1.000
Cu22    Cu   0.35805 0.40254 0.86634 1.000
Cu23    Cu   0.13261 0.36128 0.63332 1.000
Cu24    Cu   0.37894 0.11466 0.59757 1.000
Cu25    Cu   0.13303 0.1208 0.91319 1.000
Cu26    Cu   0.61813 0.91546 0.63538 1.000
Cu27    Cu   0.87526 0.87442 0.86082 1.000
Cu28    Cu   0.40322 0.37025 0.38769 1.000
Cu29    Cu   0.09134 0.3836 0.10964 1.000
Cu30    Cu   0.37207 0.11164 0.11627 1.000
Cu31    Cu   0.61338 0.1186 0.88756 1.000
Cu32    Cu   0.89897 0.15986 0.61475 1.000
O33     O    0.76026 0.77044 0.24326 1.000
O34     O    0.4897 0.48685 0.01999 1.000
O35     O    0.49731 0.99373 0.48653 1.000
O36     O    0.99186 0.49318 0.49667 1.000
O37     O    0.49117 0.98931 0.99365 1.000
O38     O    0.72849 0.23414 0.25235 1.000
O39     O    0.72624 0.74836 0.75523 1.000
O40     O    0.25781 0.74772 0.76202 1.000
O41     O    0.97864 0.50382 0.9712 1.000
O42     O    0.25262 0.748 0.25927 1.000
O43     O    0.03026 0.02366 0.5002 1.000
O44     O    0.26255 0.22509 0.75511 1.000
O45     O    0.97737 0.98581 0.02242 1.000
O46     O    0.27636 0.27027 0.23366 1.000
O47     O    0.7282 0.23692 0.74111 1.000
O48     O    0.51492 0.518 0.49904 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.32'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15337 0.16292 0.37817 1.000
Cu2     Cu   0.6193 0.64388 0.35344 1.000
Cu3     Cu   0.87825 0.63134 0.11174 1.000
Cu4     Cu   0.86005 0.36716 0.34982 1.000
Cu5     Cu   0.65011 0.3622 0.1061 1.000
Cu6     Cu   0.88058 0.13534 0.15116 1.000
Cu7     Cu   0.64267 0.11044 0.39222 1.000
Cu8     Cu   0.60874 0.8754 0.12651 1.000
Cu9     Cu   0.89687 0.8685 0.39972 1.000
Cu10    Cu   0.37451 0.85814 0.88991 1.000
Cu11    Cu   0.12162 0.8353 0.61233 1.000
Cu12    Cu   0.35528 0.62723 0.59807 1.000
Cu13    Cu   0.1213 0.63064 0.85676 1.000
Cu14    Cu   0.87772 0.37287 0.82851 1.000
Cu15    Cu   0.59887 0.37932 0.63136 1.000
Cu16    Cu   0.36874 0.86868 0.38161 1.000
Cu17    Cu   0.1269 0.85983 0.12805 1.000
Cu18    Cu   0.37315 0.60301 0.15267 1.000
Cu19    Cu   0.1174 0.63066 0.37327 1.000
Cu20    Cu   0.62324 0.61427 0.91331 1.000
Cu21    Cu   0.88635 0.63358 0.64445 1.000
Cu22    Cu   0.3574 0.40353 0.86601 1.000
Cu23    Cu   0.13277 0.36085 0.6335 1.000
Cu24    Cu   0.37884 0.11452 0.59678 1.000
Cu25    Cu   0.1332 0.1205 0.91479 1.000
Cu26    Cu   0.61809 0.91675 0.63604 1.000
Cu27    Cu   0.87527 0.87445 0.86037 1.000
Cu28    Cu   0.40415 0.36991 0.38797 1.000
Cu29    Cu   0.09032 0.38368 0.10928 1.000
Cu30    Cu   0.37163 0.11148 0.11623 1.000
Cu31    Cu   0.61291 0.11832 0.88801 1.000
Cu32    Cu   0.89986 0.16116 0.61435 1.000
O33     O    0.76213 0.7716 0.24279 1.000
O34     O    0.48908 0.48625 0.01934 1.000
O35     O    0.49741 0.99319 0.48728 1.000
O36     O    0.99156 0.49211 0.49643 1.000
O37     O    0.49176 0.98976 0.99221 1.000
O38     O    0.72789 0.23376 0.25256 1.000
O39     O    0.7248 0.74864 0.75525 1.000
O40     O    0.25759 0.74828 0.76229 1.000
O41     O    0.97672 0.50291 0.97003 1.000
O42     O    0.25148 0.74863 0.25902 1.000
O43     O    0.03212 0.02459 0.5012 1.000
O44     O    0.26322 0.22422 0.75537 1.000
O45     O    0.97741 0.98578 0.02186 1.000
O46     O    0.2763 0.27141 0.23265 1.000
O47     O    0.72816 0.23634 0.74106 1.000
O48     O    0.51479 0.51922 0.50065 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.33'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15448 0.16434 0.37822 1.000
Cu2     Cu   0.6192 0.64464 0.35259 1.000
Cu3     Cu   0.87815 0.63177 0.11143 1.000
Cu4     Cu   0.85981 0.36719 0.34918 1.000
Cu5     Cu   0.65099 0.36174 0.10534 1.000
Cu6     Cu   0.88092 0.13559 0.15202 1.000
Cu7     Cu   0.64351 0.11004 0.39274 1.000
Cu8     Cu   0.60846 0.87512 0.12686 1.000
Cu9     Cu   0.89748 0.86812 0.40043 1.000
Cu10    Cu   0.37434 0.85734 0.8903 1.000
Cu11    Cu   0.12138 0.83401 0.61174 1.000
Cu12    Cu   0.35482 0.62706 0.59683 1.000
Cu13    Cu   0.12123 0.63089 0.856 1.000
Cu14    Cu   0.87777 0.3728 0.82679 1.000
Cu15    Cu   0.59789 0.37952 0.63156 1.000
Cu16    Cu   0.36834 0.86825 0.38172 1.000
Cu17    Cu   0.12705 0.85917 0.12829 1.000
Cu18    Cu   0.37313 0.60214 0.15369 1.000
Cu19    Cu   0.11695 0.63072 0.37338 1.000
Cu20    Cu   0.62325 0.61399 0.91463 1.000
Cu21    Cu   0.88675 0.63389 0.64509 1.000
Cu22    Cu   0.35676 0.4045 0.86567 1.000
Cu23    Cu   0.13292 0.36042 0.63367 1.000
Cu24    Cu   0.3787 0.11441 0.59603 1.000
Cu25    Cu   0.13336 0.12021 0.91637 1.000
Cu26    Cu   0.61807 0.91801 0.63674 1.000
Cu27    Cu   0.87527 0.87447 0.85994 1.000
Cu28    Cu   0.40505 0.36956 0.38825 1.000
Cu29    Cu   0.08933 0.38375 0.10894 1.000
Cu30    Cu   0.37118 0.11134 0.11621 1.000
Cu31    Cu   0.61247 0.11807 0.88844 1.000
Cu32    Cu   0.90074 0.16244 0.61395 1.000
O33     O    0.76401 0.77273 0.24235 1.000
O34     O    0.48848 0.48563 0.01867 1.000
O35     O    0.49755 0.99261 0.48794 1.000
O36     O    0.99126 0.49104 0.49619 1.000
O37     O    0.49235 0.99021 0.99087 1.000
O38     O    0.72732 0.23343 0.25276 1.000
O39     O    0.72338 0.74894 0.75528 1.000
O40     O    0.2574 0.74883 0.76242 1.000
O41     O    0.97485 0.50203 0.96883 1.000
O42     O    0.25033 0.7492 0.25872 1.000
O43     O    0.03396 0.02547 0.50219 1.000
O44     O    0.26386 0.2234 0.75565 1.000
O45     O    0.97753 0.98579 0.02127 1.000
O46     O    0.2762 0.27256 0.23164 1.000
O47     O    0.72813 0.23578 0.74099 1.000
O48     O    0.51465 0.52048 0.5022 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.34'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15558 0.16575 0.37828 1.000
Cu2     Cu   0.6191 0.6454 0.35174 1.000
Cu3     Cu   0.87804 0.6322 0.11113 1.000
Cu4     Cu   0.8596 0.36724 0.34857 1.000
Cu5     Cu   0.65184 0.3613 0.10456 1.000
Cu6     Cu   0.88127 0.13581 0.15284 1.000
Cu7     Cu   0.64433 0.10963 0.39325 1.000
Cu8     Cu   0.6082 0.87483 0.12722 1.000
Cu9     Cu   0.8981 0.86776 0.40114 1.000
Cu10    Cu   0.37416 0.85655 0.89068 1.000
Cu11    Cu   0.12114 0.83274 0.61114 1.000
Cu12    Cu   0.35435 0.62691 0.59563 1.000
Cu13    Cu   0.12114 0.63111 0.85527 1.000
Cu14    Cu   0.87781 0.37273 0.82509 1.000
Cu15    Cu   0.59694 0.3797 0.63178 1.000
Cu16    Cu   0.36795 0.86781 0.38182 1.000
Cu17    Cu   0.12718 0.85852 0.12852 1.000
Cu18    Cu   0.3731 0.60128 0.15471 1.000
Cu19    Cu   0.11648 0.63076 0.3735 1.000
Cu20    Cu   0.62327 0.61373 0.91592 1.000
Cu21    Cu   0.88715 0.63419 0.64572 1.000
Cu22    Cu   0.35611 0.40544 0.86532 1.000
Cu23    Cu   0.13307 0.36 0.63383 1.000
Cu24    Cu   0.37853 0.11434 0.59532 1.000
Cu25    Cu   0.13352 0.11991 0.91793 1.000
Cu26    Cu   0.61808 0.91923 0.63746 1.000
Cu27    Cu   0.87526 0.87449 0.85951 1.000
Cu28    Cu   0.40595 0.36921 0.38851 1.000
Cu29    Cu   0.08836 0.3838 0.10861 1.000
Cu30    Cu   0.37072 0.11122 0.1162 1.000
Cu31    Cu   0.61206 0.11784 0.88884 1.000
Cu32    Cu   0.90161 0.1637 0.61355 1.000
O33     O    0.76589 0.77382 0.24194 1.000
O34     O    0.48791 0.48498 0.018 1.000
O35     O    0.49772 0.992 0.48852 1.000
O36     O    0.99097 0.48997 0.49595 1.000
O37     O    0.49293 0.99065 0.98965 1.000
O38     O    0.72677 0.23314 0.25294 1.000
O39     O    0.722 0.74925 0.75531 1.000
O40     O    0.25725 0.74936 0.76241 1.000
O41     O    0.97305 0.5012 0.96762 1.000
O42     O    0.24919 0.74971 0.25837 1.000
O43     O    0.03577 0.0263 0.50319 1.000
O44     O    0.26447 0.22262 0.75595 1.000
O45     O    0.97772 0.98583 0.02067 1.000
O46     O    0.27605 0.27371 0.23063 1.000
O47     O    0.72811 0.23525 0.74091 1.000
O48     O    0.51449 0.52177 0.50368 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.35'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15666 0.16714 0.37833 1.000
Cu2     Cu   0.61902 0.64616 0.35091 1.000
Cu3     Cu   0.87792 0.63264 0.11083 1.000
Cu4     Cu   0.85942 0.36731 0.34798 1.000
Cu5     Cu   0.65266 0.36088 0.10378 1.000
Cu6     Cu   0.88164 0.13601 0.15365 1.000
Cu7     Cu   0.64515 0.10922 0.39378 1.000
Cu8     Cu   0.60795 0.87455 0.12758 1.000
Cu9     Cu   0.89871 0.86741 0.40184 1.000
Cu10    Cu   0.37399 0.85576 0.89106 1.000
Cu11    Cu   0.12088 0.83151 0.61054 1.000
Cu12    Cu   0.35388 0.62676 0.59445 1.000
Cu13    Cu   0.12101 0.63129 0.85457 1.000
Cu14    Cu   0.87783 0.37265 0.82341 1.000
Cu15    Cu   0.59601 0.37986 0.63201 1.000
Cu16    Cu   0.36756 0.86738 0.38192 1.000
Cu17    Cu   0.12729 0.8579 0.12872 1.000
Cu18    Cu   0.37307 0.60044 0.15572 1.000
Cu19    Cu   0.116 0.63078 0.37364 1.000
Cu20    Cu   0.62329 0.61348 0.91718 1.000
Cu21    Cu   0.88753 0.6345 0.64633 1.000
Cu22    Cu   0.35547 0.40636 0.86497 1.000
Cu23    Cu   0.13322 0.35958 0.63399 1.000
Cu24    Cu   0.37833 0.1143 0.59465 1.000
Cu25    Cu   0.13367 0.11961 0.91947 1.000
Cu26    Cu   0.61811 0.92041 0.6382 1.000
Cu27    Cu   0.87524 0.87451 0.85908 1.000
Cu28    Cu   0.40682 0.36886 0.38877 1.000
Cu29    Cu   0.08743 0.38384 0.1083 1.000
Cu30    Cu   0.37026 0.11111 0.11619 1.000
Cu31    Cu   0.61169 0.11764 0.88921 1.000
Cu32    Cu   0.90247 0.16495 0.61316 1.000
O33     O    0.76775 0.77487 0.24158 1.000
O34     O    0.48737 0.4843 0.01734 1.000
O35     O    0.49792 0.99136 0.489 1.000
O36     O    0.99068 0.48891 0.49571 1.000
O37     O    0.49347 0.99104 0.98856 1.000
O38     O    0.72625 0.23291 0.25311 1.000
O39     O    0.72066 0.74957 0.75536 1.000
O40     O    0.25714 0.74986 0.76225 1.000
O41     O    0.97132 0.50043 0.9664 1.000
O42     O    0.24808 0.75014 0.25799 1.000
O43     O    0.03756 0.02707 0.50417 1.000
O44     O    0.26505 0.22188 0.75626 1.000
O45     O    0.97799 0.98589 0.02005 1.000
O46     O    0.27586 0.27488 0.22963 1.000
O47     O    0.72808 0.23474 0.74082 1.000
O48     O    0.51433 0.52307 0.50506 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.36'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15774 0.16851 0.37838 1.000
Cu2     Cu   0.61895 0.64691 0.35008 1.000
Cu3     Cu   0.87779 0.63308 0.11055 1.000
Cu4     Cu   0.85926 0.3674 0.34742 1.000
Cu5     Cu   0.65346 0.36047 0.103 1.000
Cu6     Cu   0.88202 0.13619 0.15442 1.000
Cu7     Cu   0.64595 0.1088 0.3943 1.000
Cu8     Cu   0.60771 0.87425 0.12795 1.000
Cu9     Cu   0.89931 0.86707 0.40253 1.000
Cu10    Cu   0.37381 0.85498 0.89144 1.000
Cu11    Cu   0.12063 0.8303 0.60993 1.000
Cu12    Cu   0.3534 0.62662 0.5933 1.000
Cu13    Cu   0.12086 0.63145 0.8539 1.000
Cu14    Cu   0.87784 0.37256 0.82175 1.000
Cu15    Cu   0.59511 0.38001 0.63226 1.000
Cu16    Cu   0.36718 0.86696 0.38203 1.000
Cu17    Cu   0.12737 0.85731 0.12891 1.000
Cu18    Cu   0.37305 0.59961 0.15672 1.000
Cu19    Cu   0.11551 0.63079 0.37379 1.000
Cu20    Cu   0.62333 0.61326 0.9184 1.000
Cu21    Cu   0.88791 0.6348 0.64693 1.000
Cu22    Cu   0.35482 0.40725 0.8646 1.000
Cu23    Cu   0.13336 0.35918 0.63415 1.000
Cu24    Cu   0.3781 0.1143 0.59403 1.000
Cu25    Cu   0.13382 0.11932 0.92098 1.000
Cu26    Cu   0.61818 0.92153 0.63897 1.000
Cu27    Cu   0.87522 0.87452 0.85866 1.000
Cu28    Cu   0.40768 0.36852 0.389 1.000
Cu29    Cu   0.08652 0.38387 0.108 1.000
Cu30    Cu   0.36979 0.11102 0.1162 1.000
Cu31    Cu   0.61135 0.11748 0.88953 1.000
Cu32    Cu   0.90331 0.16616 0.61278 1.000
O33     O    0.76958 0.77587 0.24126 1.000
O34     O    0.48686 0.48359 0.0167 1.000
O35     O    0.49814 0.99069 0.48936 1.000
O36     O    0.99042 0.48788 0.49547 1.000
O37     O    0.49395 0.99138 0.98764 1.000
O38     O    0.72576 0.23274 0.25326 1.000
O39     O    0.71938 0.7499 0.75542 1.000
O40     O    0.25707 0.75035 0.76194 1.000
O41     O    0.96967 0.49972 0.96518 1.000
O42     O    0.24702 0.75049 0.25759 1.000
O43     O    0.0393 0.02778 0.50514 1.000
O44     O    0.2656 0.22121 0.75658 1.000
O45     O    0.97834 0.98598 0.01944 1.000
O46     O    0.27564 0.27605 0.22864 1.000
O47     O    0.72805 0.23426 0.74071 1.000
O48     O    0.51419 0.52439 0.50633 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.37'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15879 0.16985 0.37842 1.000
Cu2     Cu   0.61888 0.64765 0.34926 1.000
Cu3     Cu   0.87766 0.63351 0.11026 1.000
Cu4     Cu   0.85912 0.36752 0.3469 1.000
Cu5     Cu   0.65423 0.36009 0.10221 1.000
Cu6     Cu   0.88242 0.13634 0.15516 1.000
Cu7     Cu   0.64673 0.10838 0.39483 1.000
Cu8     Cu   0.60749 0.87396 0.12831 1.000
Cu9     Cu   0.89992 0.86675 0.40321 1.000
Cu10    Cu   0.37364 0.85421 0.89181 1.000
Cu11    Cu   0.12036 0.82913 0.60932 1.000
Cu12    Cu   0.35292 0.6265 0.59218 1.000
Cu13    Cu   0.12067 0.63157 0.85326 1.000
Cu14    Cu   0.87784 0.37246 0.8201 1.000
Cu15    Cu   0.59424 0.38013 0.63252 1.000
Cu16    Cu   0.36681 0.86653 0.38212 1.000
Cu17    Cu   0.12743 0.85675 0.12907 1.000
Cu18    Cu   0.37301 0.5988 0.15772 1.000
Cu19    Cu   0.11501 0.63078 0.37396 1.000
Cu20    Cu   0.62338 0.61307 0.91959 1.000
Cu21    Cu   0.88827 0.63509 0.64751 1.000
Cu22    Cu   0.35417 0.40811 0.86423 1.000
Cu23    Cu   0.13349 0.35878 0.63429 1.000
Cu24    Cu   0.37784 0.11434 0.59345 1.000
Cu25    Cu   0.13397 0.11903 0.92247 1.000
Cu26    Cu   0.61827 0.92261 0.63977 1.000
Cu27    Cu   0.87518 0.87453 0.85825 1.000
Cu28    Cu   0.40851 0.36818 0.38923 1.000
Cu29    Cu   0.08563 0.38388 0.10772 1.000
Cu30    Cu   0.36932 0.11094 0.11621 1.000
Cu31    Cu   0.61105 0.11735 0.88981 1.000
Cu32    Cu   0.90414 0.16735 0.6124 1.000
O33     O    0.77137 0.77682 0.24098 1.000
O34     O    0.48638 0.48287 0.01608 1.000
O35     O    0.4984 0.98998 0.4896 1.000
O36     O    0.99016 0.48686 0.49523 1.000
O37     O    0.49437 0.99165 0.98688 1.000
O38     O    0.7253 0.23262 0.25338 1.000
O39     O    0.71816 0.75023 0.7555 1.000
O40     O    0.25704 0.7508 0.76148 1.000
O41     O    0.96812 0.49908 0.96398 1.000
O42     O    0.246 0.75074 0.25717 1.000
O43     O    0.041 0.02844 0.50608 1.000
O44     O    0.26611 0.22058 0.75692 1.000
O45     O    0.97875 0.98609 0.01882 1.000
O46     O    0.27538 0.27722 0.22767 1.000
O47     O    0.72802 0.23381 0.74057 1.000
O48     O    0.51407 0.52571 0.50747 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.38'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15983 0.17117 0.37847 1.000
Cu2     Cu   0.61883 0.64838 0.34845 1.000
Cu3     Cu   0.87752 0.63395 0.10999 1.000
Cu4     Cu   0.859 0.36765 0.3464 1.000
Cu5     Cu   0.65498 0.35972 0.10141 1.000
Cu6     Cu   0.88283 0.13647 0.15587 1.000
Cu7     Cu   0.6475 0.10795 0.39537 1.000
Cu8     Cu   0.60729 0.87366 0.12868 1.000
Cu9     Cu   0.90052 0.86644 0.40389 1.000
Cu10    Cu   0.37347 0.85345 0.89218 1.000
Cu11    Cu   0.12009 0.82799 0.60871 1.000
Cu12    Cu   0.35242 0.62639 0.5911 1.000
Cu13    Cu   0.12046 0.63166 0.85265 1.000
Cu14    Cu   0.87782 0.37236 0.81847 1.000
Cu15    Cu   0.5934 0.38023 0.63279 1.000
Cu16    Cu   0.36645 0.86612 0.38222 1.000
Cu17    Cu   0.12746 0.85621 0.12921 1.000
Cu18    Cu   0.37298 0.598 0.15871 1.000
Cu19    Cu   0.1145 0.63074 0.37414 1.000
Cu20    Cu   0.62343 0.61289 0.92075 1.000
Cu21    Cu   0.88862 0.63539 0.64807 1.000
Cu22    Cu   0.35352 0.40894 0.86386 1.000
Cu23    Cu   0.13363 0.35838 0.63443 1.000
Cu24    Cu   0.37755 0.11441 0.59291 1.000
Cu25    Cu   0.13411 0.11874 0.92393 1.000
Cu26    Cu   0.61839 0.92365 0.6406 1.000
Cu27    Cu   0.87514 0.87453 0.85785 1.000
Cu28    Cu   0.40933 0.36785 0.38945 1.000
Cu29    Cu   0.08478 0.38388 0.10745 1.000
Cu30    Cu   0.36885 0.11088 0.11624 1.000
Cu31    Cu   0.6108 0.11727 0.89005 1.000
Cu32    Cu   0.90495 0.16851 0.61202 1.000
O33     O    0.77312 0.77773 0.24074 1.000
O34     O    0.48594 0.48213 0.0155 1.000
O35     O    0.49866 0.98925 0.48972 1.000
O36     O    0.98991 0.48587 0.49499 1.000
O37     O    0.4947 0.99183 0.98631 1.000
O38     O    0.72486 0.23254 0.25348 1.000
O39     O    0.717 0.75057 0.7556 1.000
O40     O    0.25705 0.75121 0.76088 1.000
O41     O    0.96667 0.49852 0.96279 1.000
O42     O    0.24506 0.75089 0.25676 1.000
O43     O    0.04267 0.02905 0.50701 1.000
O44     O    0.26658 0.22001 0.75728 1.000
O45     O    0.97922 0.98623 0.01822 1.000
O46     O    0.27509 0.27839 0.22671 1.000
O47     O    0.72797 0.23339 0.74042 1.000
O48     O    0.51398 0.52702 0.50848 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.39'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16086 0.17247 0.37851 1.000
Cu2     Cu   0.61878 0.64911 0.34766 1.000
Cu3     Cu   0.87737 0.63438 0.10972 1.000
Cu4     Cu   0.85892 0.3678 0.34593 1.000
Cu5     Cu   0.6557 0.35937 0.10061 1.000
Cu6     Cu   0.88326 0.13657 0.15655 1.000
Cu7     Cu   0.64825 0.10752 0.39591 1.000
Cu8     Cu   0.60709 0.87335 0.12905 1.000
Cu9     Cu   0.90113 0.86615 0.40457 1.000
Cu10    Cu   0.37331 0.8527 0.89255 1.000
Cu11    Cu   0.1198 0.82688 0.6081 1.000
Cu12    Cu   0.3519 0.6263 0.59005 1.000
Cu13    Cu   0.12022 0.63172 0.85206 1.000
Cu14    Cu   0.87779 0.37226 0.81687 1.000
Cu15    Cu   0.59259 0.38031 0.63308 1.000
Cu16    Cu   0.36609 0.8657 0.38232 1.000
Cu17    Cu   0.12746 0.85571 0.12932 1.000
Cu18    Cu   0.37294 0.59722 0.15968 1.000
Cu19    Cu   0.11397 0.6307 0.37434 1.000
Cu20    Cu   0.6235 0.61274 0.92187 1.000
Cu21    Cu   0.88896 0.63568 0.64862 1.000
Cu22    Cu   0.35287 0.40974 0.86347 1.000
Cu23    Cu   0.13376 0.358 0.63457 1.000
Cu24    Cu   0.37724 0.11451 0.59241 1.000
Cu25    Cu   0.13426 0.11845 0.92536 1.000
Cu26    Cu   0.61854 0.92463 0.64145 1.000
Cu27    Cu   0.87509 0.87453 0.85745 1.000
Cu28    Cu   0.41013 0.36752 0.38965 1.000
Cu29    Cu   0.08395 0.38387 0.1072 1.000
Cu30    Cu   0.36837 0.11084 0.11626 1.000
Cu31    Cu   0.6106 0.11723 0.89025 1.000
Cu32    Cu   0.90574 0.16965 0.61165 1.000
O33     O    0.77481 0.77859 0.24054 1.000
O34     O    0.48553 0.48137 0.01497 1.000
O35     O    0.49895 0.9885 0.48972 1.000
O36     O    0.98968 0.48491 0.49475 1.000
O37     O    0.49494 0.99191 0.98592 1.000
O38     O    0.72445 0.23252 0.25356 1.000
O39     O    0.7159 0.75091 0.75572 1.000
O40     O    0.2571 0.75159 0.76014 1.000
O41     O    0.96531 0.49805 0.96164 1.000
O42     O    0.24419 0.75093 0.25636 1.000
O43     O    0.04429 0.02961 0.50791 1.000
O44     O    0.26701 0.2195 0.75765 1.000
O45     O    0.97975 0.98638 0.01763 1.000
O46     O    0.27478 0.27957 0.22576 1.000
O47     O    0.72791 0.233 0.74025 1.000
O48     O    0.51394 0.52832 0.50935 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.40'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16187 0.17375 0.37855 1.000
Cu2     Cu   0.61875 0.64983 0.34687 1.000
Cu3     Cu   0.87722 0.63481 0.10945 1.000
Cu4     Cu   0.85885 0.36797 0.34549 1.000
Cu5     Cu   0.65639 0.35904 0.0998 1.000
Cu6     Cu   0.8837 0.13665 0.1572 1.000
Cu7     Cu   0.64899 0.10707 0.39645 1.000
Cu8     Cu   0.60691 0.87305 0.12943 1.000
Cu9     Cu   0.90173 0.86588 0.40523 1.000
Cu10    Cu   0.37315 0.85196 0.89292 1.000
Cu11    Cu   0.11952 0.8258 0.60748 1.000
Cu12    Cu   0.35137 0.62622 0.58904 1.000
Cu13    Cu   0.11995 0.63175 0.85151 1.000
Cu14    Cu   0.87774 0.37214 0.81528 1.000
Cu15    Cu   0.5918 0.38037 0.63338 1.000
Cu16    Cu   0.36574 0.86529 0.38241 1.000
Cu17    Cu   0.12742 0.85525 0.1294 1.000
Cu18    Cu   0.37291 0.59645 0.16064 1.000
Cu19    Cu   0.11344 0.63063 0.37455 1.000
Cu20    Cu   0.62358 0.61261 0.92297 1.000
Cu21    Cu   0.88929 0.63596 0.64915 1.000
Cu22    Cu   0.35221 0.41051 0.86307 1.000
Cu23    Cu   0.13389 0.35762 0.63469 1.000
Cu24    Cu   0.37689 0.11464 0.59196 1.000
Cu25    Cu   0.13441 0.11817 0.92676 1.000
Cu26    Cu   0.61872 0.92558 0.64232 1.000
Cu27    Cu   0.87503 0.87452 0.85706 1.000
Cu28    Cu   0.41091 0.3672 0.38985 1.000
Cu29    Cu   0.08315 0.38384 0.10695 1.000
Cu30    Cu   0.36789 0.1108 0.1163 1.000
Cu31    Cu   0.61045 0.11724 0.8904 1.000
Cu32    Cu   0.90652 0.17075 0.61129 1.000
O33     O    0.77645 0.77941 0.24039 1.000
O34     O    0.48515 0.4806 0.01449 1.000
O35     O    0.49924 0.98773 0.48961 1.000
O36     O    0.98946 0.48398 0.49452 1.000
O37     O    0.49507 0.99188 0.98574 1.000
O38     O    0.72406 0.23255 0.25362 1.000
O39     O    0.71487 0.75125 0.75586 1.000
O40     O    0.25717 0.75193 0.75927 1.000
O41     O    0.96406 0.49766 0.96052 1.000
O42     O    0.24341 0.75085 0.25598 1.000
O43     O    0.04587 0.03012 0.50878 1.000
O44     O    0.26739 0.21906 0.75804 1.000
O45     O    0.98033 0.98655 0.01706 1.000
O46     O    0.27444 0.28074 0.22483 1.000
O47     O    0.72783 0.23264 0.74005 1.000
O48     O    0.51396 0.5296 0.51007 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.41'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16286 0.175 0.37859 1.000
Cu2     Cu   0.61872 0.65055 0.3461 1.000
Cu3     Cu   0.87707 0.63524 0.10918 1.000
Cu4     Cu   0.8588 0.36817 0.34507 1.000
Cu5     Cu   0.65706 0.35873 0.09899 1.000
Cu6     Cu   0.88416 0.1367 0.15783 1.000
Cu7     Cu   0.64971 0.10663 0.39701 1.000
Cu8     Cu   0.60675 0.87274 0.1298 1.000
Cu9     Cu   0.90234 0.86563 0.4059 1.000
Cu10    Cu   0.37299 0.85123 0.89329 1.000
Cu11    Cu   0.11922 0.82476 0.60686 1.000
Cu12    Cu   0.35082 0.62617 0.58806 1.000
Cu13    Cu   0.11965 0.63174 0.85099 1.000
Cu14    Cu   0.87768 0.37202 0.8137 1.000
Cu15    Cu   0.59105 0.38041 0.63369 1.000
Cu16    Cu   0.36539 0.86489 0.3825 1.000
Cu17    Cu   0.12735 0.85483 0.12944 1.000
Cu18    Cu   0.37287 0.5957 0.1616 1.000
Cu19    Cu   0.11289 0.63054 0.37478 1.000
Cu20    Cu   0.62367 0.61251 0.92403 1.000
Cu21    Cu   0.8896 0.63625 0.64967 1.000
Cu22    Cu   0.35155 0.41125 0.86266 1.000
Cu23    Cu   0.13402 0.35724 0.63482 1.000
Cu24    Cu   0.37652 0.11481 0.59154 1.000
Cu25    Cu   0.13455 0.1179 0.92813 1.000
Cu26    Cu   0.61893 0.92648 0.64323 1.000
Cu27    Cu   0.87496 0.87451 0.85667 1.000
Cu28    Cu   0.41168 0.36688 0.39003 1.000
Cu29    Cu   0.08236 0.38381 0.10672 1.000
Cu30    Cu   0.36742 0.11079 0.11633 1.000
Cu31    Cu   0.61034 0.11729 0.8905 1.000
Cu32    Cu   0.90729 0.17183 0.61092 1.000
O33     O    0.77803 0.78019 0.24028 1.000
O34     O    0.48481 0.47982 0.01406 1.000
O35     O    0.49953 0.98695 0.48938 1.000
O36     O    0.98925 0.48308 0.49429 1.000
O37     O    0.49509 0.99174 0.98576 1.000
O38     O    0.7237 0.23263 0.25366 1.000
O39     O    0.71391 0.75159 0.75603 1.000
O40     O    0.25728 0.75223 0.75827 1.000
O41     O    0.96292 0.49736 0.95945 1.000
O42     O    0.24272 0.75064 0.25563 1.000
O43     O    0.04741 0.03059 0.50962 1.000
O44     O    0.26774 0.21867 0.75845 1.000
O45     O    0.98096 0.98673 0.01652 1.000
O46     O    0.27409 0.28192 0.22392 1.000
O47     O    0.72772 0.2323 0.73982 1.000
O48     O    0.51404 0.53086 0.51065 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.42'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16385 0.17624 0.37863 1.000
Cu2     Cu   0.6187 0.65126 0.34533 1.000
Cu3     Cu   0.87691 0.63566 0.10892 1.000
Cu4     Cu   0.85878 0.36838 0.34468 1.000
Cu5     Cu   0.6577 0.35844 0.09817 1.000
Cu6     Cu   0.88464 0.13673 0.15842 1.000
Cu7     Cu   0.65041 0.10617 0.39757 1.000
Cu8     Cu   0.6066 0.87243 0.13018 1.000
Cu9     Cu   0.90295 0.86539 0.40656 1.000
Cu10    Cu   0.37285 0.85051 0.89366 1.000
Cu11    Cu   0.11891 0.82374 0.60623 1.000
Cu12    Cu   0.35025 0.62613 0.58712 1.000
Cu13    Cu   0.11932 0.63171 0.85049 1.000
Cu14    Cu   0.87761 0.3719 0.81214 1.000
Cu15    Cu   0.59032 0.38043 0.63402 1.000
Cu16    Cu   0.36506 0.86448 0.38259 1.000
Cu17    Cu   0.12724 0.85444 0.12945 1.000
Cu18    Cu   0.37283 0.59495 0.16254 1.000
Cu19    Cu   0.11233 0.63044 0.37502 1.000
Cu20    Cu   0.62376 0.61243 0.92506 1.000
Cu21    Cu   0.88991 0.63653 0.65017 1.000
Cu22    Cu   0.35088 0.41196 0.86224 1.000
Cu23    Cu   0.13415 0.35687 0.63494 1.000
Cu24    Cu   0.37613 0.115 0.59115 1.000
Cu25    Cu   0.1347 0.11763 0.92947 1.000
Cu26    Cu   0.61917 0.92735 0.64416 1.000
Cu27    Cu   0.87488 0.8745 0.85629 1.000
Cu28    Cu   0.41244 0.36657 0.39021 1.000
Cu29    Cu   0.0816 0.38377 0.1065 1.000
Cu30    Cu   0.36694 0.11078 0.11638 1.000
Cu31    Cu   0.61028 0.11739 0.89056 1.000
Cu32    Cu   0.90804 0.17288 0.61056 1.000
O33     O    0.77954 0.78093 0.24021 1.000
O34     O    0.4845 0.47903 0.01369 1.000
O35     O    0.49983 0.98615 0.48904 1.000
O36     O    0.98906 0.48222 0.49406 1.000
O37     O    0.495 0.99148 0.98598 1.000
O38     O    0.72337 0.23275 0.25367 1.000
O39     O    0.71303 0.75192 0.75623 1.000
O40     O    0.25742 0.75248 0.75715 1.000
O41     O    0.96188 0.49714 0.95842 1.000
O42     O    0.24213 0.75031 0.25533 1.000
O43     O    0.0489 0.03102 0.51044 1.000
O44     O    0.26803 0.21833 0.75887 1.000
O45     O    0.98163 0.98691 0.016 1.000
O46     O    0.27371 0.2831 0.22302 1.000
O47     O    0.72759 0.23199 0.73956 1.000
O48     O    0.5142 0.53208 0.51107 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.43'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16482 0.17745 0.37868 1.000
Cu2     Cu   0.61869 0.65197 0.34456 1.000
Cu3     Cu   0.87675 0.63608 0.10865 1.000
Cu4     Cu   0.85878 0.36861 0.34432 1.000
Cu5     Cu   0.65832 0.35816 0.09733 1.000
Cu6     Cu   0.88513 0.13673 0.15899 1.000
Cu7     Cu   0.65111 0.10571 0.39813 1.000
Cu8     Cu   0.60646 0.87211 0.13056 1.000
Cu9     Cu   0.90356 0.86517 0.40723 1.000
Cu10    Cu   0.3727 0.8498 0.89403 1.000
Cu11    Cu   0.1186 0.82274 0.60559 1.000
Cu12    Cu   0.34965 0.62611 0.5862 1.000
Cu13    Cu   0.11897 0.63165 0.85001 1.000
Cu14    Cu   0.87752 0.37176 0.81058 1.000
Cu15    Cu   0.58961 0.38042 0.63436 1.000
Cu16    Cu   0.36472 0.86408 0.38267 1.000
Cu17    Cu   0.1271 0.85409 0.12942 1.000
Cu18    Cu   0.37279 0.59421 0.16348 1.000
Cu19    Cu   0.11176 0.63031 0.37528 1.000
Cu20    Cu   0.62387 0.61237 0.92606 1.000
Cu21    Cu   0.8902 0.63681 0.65066 1.000
Cu22    Cu   0.35021 0.41265 0.8618 1.000
Cu23    Cu   0.13428 0.35651 0.63506 1.000
Cu24    Cu   0.37572 0.11522 0.59079 1.000
Cu25    Cu   0.13486 0.11737 0.93078 1.000
Cu26    Cu   0.61943 0.92817 0.64513 1.000
Cu27    Cu   0.87478 0.87448 0.85592 1.000
Cu28    Cu   0.41318 0.36627 0.39037 1.000
Cu29    Cu   0.08086 0.38372 0.10628 1.000
Cu30    Cu   0.36645 0.11079 0.11643 1.000
Cu31    Cu   0.61027 0.11753 0.89057 1.000
Cu32    Cu   0.90879 0.17391 0.61019 1.000
O33     O    0.781 0.78163 0.24018 1.000
O34     O    0.48423 0.47823 0.01338 1.000
O35     O    0.50012 0.98535 0.4886 1.000
O36     O    0.98888 0.4814 0.49383 1.000
O37     O    0.4948 0.99111 0.98639 1.000
O38     O    0.72306 0.2329 0.25367 1.000
O39     O    0.71221 0.75225 0.75645 1.000
O40     O    0.25759 0.75268 0.75592 1.000
O41     O    0.96094 0.49703 0.95743 1.000
O42     O    0.24165 0.74985 0.25508 1.000
O43     O    0.05037 0.03141 0.51122 1.000
O44     O    0.26829 0.21806 0.75932 1.000
O45     O    0.98233 0.9871 0.01552 1.000
O46     O    0.27332 0.28428 0.22214 1.000
O47     O    0.72744 0.2317 0.73927 1.000
O48     O    0.51444 0.53326 0.51134 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.44'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16578 0.17866 0.37872 1.000
Cu2     Cu   0.61868 0.65268 0.34381 1.000
Cu3     Cu   0.87658 0.6365 0.10838 1.000
Cu4     Cu   0.85879 0.36886 0.34397 1.000
Cu5     Cu   0.65892 0.35789 0.09649 1.000
Cu6     Cu   0.88564 0.13672 0.15954 1.000
Cu7     Cu   0.6518 0.10524 0.39871 1.000
Cu8     Cu   0.60633 0.87179 0.13095 1.000
Cu9     Cu   0.90418 0.86497 0.4079 1.000
Cu10    Cu   0.37256 0.8491 0.89441 1.000
Cu11    Cu   0.11827 0.82177 0.60494 1.000
Cu12    Cu   0.34903 0.62611 0.58532 1.000
Cu13    Cu   0.11859 0.63157 0.84955 1.000
Cu14    Cu   0.87742 0.37162 0.80904 1.000
Cu15    Cu   0.58892 0.38041 0.63472 1.000
Cu16    Cu   0.36439 0.86368 0.38276 1.000
Cu17    Cu   0.12692 0.85377 0.12936 1.000
Cu18    Cu   0.37275 0.59348 0.16441 1.000
Cu19    Cu   0.11117 0.63017 0.37555 1.000
Cu20    Cu   0.62399 0.61233 0.92704 1.000
Cu21    Cu   0.89048 0.63709 0.65114 1.000
Cu22    Cu   0.34952 0.41332 0.86135 1.000
Cu23    Cu   0.13441 0.35614 0.63517 1.000
Cu24    Cu   0.37528 0.11547 0.59047 1.000
Cu25    Cu   0.13502 0.11711 0.93208 1.000
Cu26    Cu   0.61972 0.92897 0.64612 1.000
Cu27    Cu   0.87468 0.87445 0.85554 1.000
Cu28    Cu   0.41391 0.36597 0.39053 1.000
Cu29    Cu   0.08013 0.38366 0.10607 1.000
Cu30    Cu   0.36597 0.11081 0.11649 1.000
Cu31    Cu   0.6103 0.11771 0.89054 1.000
Cu32    Cu   0.90952 0.17491 0.60983 1.000
O33     O    0.78238 0.7823 0.24019 1.000
O34     O    0.48399 0.47743 0.01314 1.000
O35     O    0.50041 0.98454 0.48808 1.000
O36     O    0.98871 0.48061 0.49361 1.000
O37     O    0.49449 0.99063 0.987 1.000
O38     O    0.72277 0.2331 0.25365 1.000
O39     O    0.71147 0.75258 0.75671 1.000
O40     O    0.25778 0.75284 0.75459 1.000
O41     O    0.96011 0.497 0.9565 1.000
O42     O    0.24126 0.74926 0.25488 1.000
O43     O    0.0518 0.03176 0.51197 1.000
O44     O    0.2685 0.21785 0.75979 1.000
O45     O    0.98306 0.98729 0.01506 1.000
O46     O    0.27291 0.28547 0.22127 1.000
O47     O    0.72726 0.23143 0.73894 1.000
O48     O    0.51477 0.53441 0.51146 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.45'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16673 0.17985 0.37876 1.000
Cu2     Cu   0.61869 0.65338 0.34305 1.000
Cu3     Cu   0.87642 0.63691 0.1081 1.000
Cu4     Cu   0.85883 0.36912 0.34365 1.000
Cu5     Cu   0.6595 0.35764 0.09563 1.000
Cu6     Cu   0.88617 0.13668 0.16007 1.000
Cu7     Cu   0.65248 0.10476 0.39929 1.000
Cu8     Cu   0.60622 0.87146 0.13134 1.000
Cu9     Cu   0.90481 0.86478 0.40856 1.000
Cu10    Cu   0.37242 0.84839 0.89478 1.000
Cu11    Cu   0.11792 0.82083 0.60428 1.000
Cu12    Cu   0.34837 0.62612 0.58446 1.000
Cu13    Cu   0.11818 0.63146 0.84912 1.000
Cu14    Cu   0.8773 0.37148 0.80749 1.000
Cu15    Cu   0.58825 0.38037 0.63509 1.000
Cu16    Cu   0.36406 0.86327 0.38283 1.000
Cu17    Cu   0.1267 0.85349 0.12926 1.000
Cu18    Cu   0.37271 0.59275 0.16533 1.000
Cu19    Cu   0.11056 0.63001 0.37583 1.000
Cu20    Cu   0.62411 0.61232 0.928 1.000
Cu21    Cu   0.89075 0.63737 0.65161 1.000
Cu22    Cu   0.34882 0.41396 0.86088 1.000
Cu23    Cu   0.13455 0.35578 0.63528 1.000
Cu24    Cu   0.37483 0.11574 0.59017 1.000
Cu25    Cu   0.13519 0.11687 0.93335 1.000
Cu26    Cu   0.62003 0.92973 0.64714 1.000
Cu27    Cu   0.87457 0.87442 0.85517 1.000
Cu28    Cu   0.41463 0.36567 0.39068 1.000
Cu29    Cu   0.07942 0.38359 0.10587 1.000
Cu30    Cu   0.36548 0.11084 0.11655 1.000
Cu31    Cu   0.61038 0.11793 0.89047 1.000
Cu32    Cu   0.91025 0.17589 0.60946 1.000
O33     O    0.7837 0.78294 0.24023 1.000
O34     O    0.48378 0.47662 0.01296 1.000
O35     O    0.5007 0.98373 0.48749 1.000
O36     O    0.98856 0.47986 0.4934 1.000
O37     O    0.49409 0.99006 0.9878 1.000
O38     O    0.7225 0.23332 0.25361 1.000
O39     O    0.71079 0.7529 0.757 1.000
O40     O    0.258 0.75294 0.75317 1.000
O41     O    0.95938 0.49707 0.95562 1.000
O42     O    0.24098 0.74854 0.25473 1.000
O43     O    0.05319 0.03209 0.5127 1.000
O44     O    0.26866 0.2177 0.76027 1.000
O45     O    0.98381 0.98747 0.01465 1.000
O46     O    0.27249 0.28666 0.22041 1.000
O47     O    0.72704 0.23118 0.73858 1.000
O48     O    0.5152 0.53551 0.51142 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.46'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16768 0.18102 0.3788 1.000
Cu2     Cu   0.61871 0.65409 0.3423 1.000
Cu3     Cu   0.87625 0.63731 0.10782 1.000
Cu4     Cu   0.85889 0.36941 0.34335 1.000
Cu5     Cu   0.66006 0.35741 0.09475 1.000
Cu6     Cu   0.88672 0.13661 0.16057 1.000
Cu7     Cu   0.65315 0.10427 0.39988 1.000
Cu8     Cu   0.60612 0.87113 0.13175 1.000
Cu9     Cu   0.90545 0.86461 0.40924 1.000
Cu10    Cu   0.37228 0.84769 0.89516 1.000
Cu11    Cu   0.11757 0.81991 0.60361 1.000
Cu12    Cu   0.34769 0.62616 0.58363 1.000
Cu13    Cu   0.11776 0.63133 0.8487 1.000
Cu14    Cu   0.87717 0.37133 0.80595 1.000
Cu15    Cu   0.5876 0.38032 0.63547 1.000
Cu16    Cu   0.36373 0.86286 0.3829 1.000
Cu17    Cu   0.12644 0.85325 0.12912 1.000
Cu18    Cu   0.37268 0.59203 0.16625 1.000
Cu19    Cu   0.10994 0.62982 0.37613 1.000
Cu20    Cu   0.62425 0.61233 0.92894 1.000
Cu21    Cu   0.89102 0.63765 0.65207 1.000
Cu22    Cu   0.34811 0.41458 0.8604 1.000
Cu23    Cu   0.13469 0.35543 0.63539 1.000
Cu24    Cu   0.37436 0.11604 0.58989 1.000
Cu25    Cu   0.13537 0.11663 0.9346 1.000
Cu26    Cu   0.62037 0.93047 0.6482 1.000
Cu27    Cu   0.87445 0.87439 0.85481 1.000
Cu28    Cu   0.41535 0.36538 0.39083 1.000
Cu29    Cu   0.07872 0.38351 0.10567 1.000
Cu30    Cu   0.36498 0.11089 0.11662 1.000
Cu31    Cu   0.61049 0.11819 0.89036 1.000
Cu32    Cu   0.91098 0.17685 0.60908 1.000
O33     O    0.78494 0.78355 0.24032 1.000
O34     O    0.48361 0.4758 0.01285 1.000
O35     O    0.50097 0.98291 0.48683 1.000
O36     O    0.98842 0.47915 0.49319 1.000
O37     O    0.49359 0.9894 0.98877 1.000
O38     O    0.72225 0.23358 0.25356 1.000
O39     O    0.7102 0.75321 0.75733 1.000
O40     O    0.25825 0.753 0.75167 1.000
O41     O    0.95875 0.49722 0.95479 1.000
O42     O    0.2408 0.74769 0.25464 1.000
O43     O    0.05456 0.03238 0.51339 1.000
O44     O    0.26878 0.21761 0.76078 1.000
O45     O    0.98457 0.98763 0.01428 1.000
O46     O    0.27205 0.28786 0.21956 1.000
O47     O    0.7268 0.23095 0.73818 1.000
O48     O    0.51572 0.53657 0.51125 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.47'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16862 0.18219 0.37885 1.000
Cu2     Cu   0.61873 0.65481 0.34155 1.000
Cu3     Cu   0.87608 0.63772 0.10753 1.000
Cu4     Cu   0.85896 0.36972 0.34307 1.000
Cu5     Cu   0.66061 0.35719 0.09386 1.000
Cu6     Cu   0.88728 0.13653 0.16106 1.000
Cu7     Cu   0.65383 0.10377 0.40048 1.000
Cu8     Cu   0.60603 0.87078 0.13215 1.000
Cu9     Cu   0.90609 0.86446 0.40992 1.000
Cu10    Cu   0.37214 0.84699 0.89554 1.000
Cu11    Cu   0.1172 0.819 0.60293 1.000
Cu12    Cu   0.34698 0.62621 0.58282 1.000
Cu13    Cu   0.1173 0.63117 0.84829 1.000
Cu14    Cu   0.87702 0.37118 0.80441 1.000
Cu15    Cu   0.58697 0.38025 0.63586 1.000
Cu16    Cu   0.3634 0.86245 0.38297 1.000
Cu17    Cu   0.12615 0.85304 0.12895 1.000
Cu18    Cu   0.37264 0.5913 0.16717 1.000
Cu19    Cu   0.1093 0.62962 0.37645 1.000
Cu20    Cu   0.62439 0.61236 0.92986 1.000
Cu21    Cu   0.89127 0.63793 0.65251 1.000
Cu22    Cu   0.34739 0.41518 0.8599 1.000
Cu23    Cu   0.13483 0.35507 0.63549 1.000
Cu24    Cu   0.37387 0.11635 0.58964 1.000
Cu25    Cu   0.13556 0.1164 0.93583 1.000
Cu26    Cu   0.62073 0.93119 0.64928 1.000
Cu27    Cu   0.87432 0.87435 0.85444 1.000
Cu28    Cu   0.41606 0.36509 0.39097 1.000
Cu29    Cu   0.07803 0.38343 0.10548 1.000
Cu30    Cu   0.36448 0.11095 0.1167 1.000
Cu31    Cu   0.61064 0.11849 0.89022 1.000
Cu32    Cu   0.9117 0.17779 0.6087 1.000
O33     O    0.78612 0.78413 0.24045 1.000
O34     O    0.48347 0.47498 0.01281 1.000
O35     O    0.50124 0.98211 0.48612 1.000
O36     O    0.98829 0.47848 0.49299 1.000
O37     O    0.49302 0.98867 0.98992 1.000
O38     O    0.72203 0.23386 0.25349 1.000
O39     O    0.70967 0.75351 0.7577 1.000
O40     O    0.25853 0.753 0.7501 1.000
O41     O    0.95821 0.49747 0.95401 1.000
O42     O    0.24071 0.7467 0.2546 1.000
O43     O    0.0559 0.03266 0.51405 1.000
O44     O    0.26885 0.21757 0.76131 1.000
O45     O    0.98533 0.98778 0.01394 1.000
O46     O    0.2716 0.28906 0.21871 1.000
O47     O    0.72652 0.23074 0.73774 1.000
O48     O    0.51635 0.53758 0.51093 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.48'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16956 0.18336 0.37889 1.000
Cu2     Cu   0.61877 0.65552 0.3408 1.000
Cu3     Cu   0.87591 0.63812 0.10724 1.000
Cu4     Cu   0.85906 0.37004 0.34281 1.000
Cu5     Cu   0.66114 0.35698 0.09294 1.000
Cu6     Cu   0.88787 0.13642 0.16152 1.000
Cu7     Cu   0.6545 0.10327 0.40109 1.000
Cu8     Cu   0.60596 0.87043 0.13257 1.000
Cu9     Cu   0.90675 0.86432 0.41061 1.000
Cu10    Cu   0.372 0.84628 0.89592 1.000
Cu11    Cu   0.11681 0.81811 0.60222 1.000
Cu12    Cu   0.34624 0.62627 0.58202 1.000
Cu13    Cu   0.11683 0.631 0.84789 1.000
Cu14    Cu   0.87686 0.37103 0.80287 1.000
Cu15    Cu   0.58634 0.38017 0.63627 1.000
Cu16    Cu   0.36307 0.86204 0.38303 1.000
Cu17    Cu   0.12582 0.85287 0.12874 1.000
Cu18    Cu   0.37261 0.59056 0.16808 1.000
Cu19    Cu   0.10864 0.62939 0.37678 1.000
Cu20    Cu   0.62454 0.61242 0.93076 1.000
Cu21    Cu   0.89151 0.63821 0.65295 1.000
Cu22    Cu   0.34665 0.41576 0.85938 1.000
Cu23    Cu   0.13498 0.35472 0.63559 1.000
Cu24    Cu   0.37336 0.11669 0.58941 1.000
Cu25    Cu   0.13576 0.11618 0.93704 1.000
Cu26    Cu   0.62111 0.93188 0.6504 1.000
Cu27    Cu   0.87418 0.87431 0.85408 1.000
Cu28    Cu   0.41677 0.36481 0.3911 1.000
Cu29    Cu   0.07735 0.38334 0.10529 1.000
Cu30    Cu   0.36397 0.11104 0.11678 1.000
Cu31    Cu   0.61082 0.11882 0.89004 1.000
Cu32    Cu   0.91242 0.17871 0.60831 1.000
O33     O    0.78722 0.7847 0.24061 1.000
O34     O    0.48335 0.47416 0.01283 1.000
O35     O    0.5015 0.98131 0.48537 1.000
O36     O    0.98818 0.47784 0.49279 1.000
O37     O    0.49238 0.98789 0.99122 1.000
O38     O    0.72182 0.23416 0.25342 1.000
O39     O    0.70921 0.7538 0.7581 1.000
O40     O    0.25883 0.75295 0.74848 1.000
O41     O    0.95777 0.4978 0.95328 1.000
O42     O    0.24072 0.7456 0.25462 1.000
O43     O    0.05721 0.03291 0.51469 1.000
O44     O    0.26888 0.21759 0.76187 1.000
O45     O    0.98609 0.9879 0.01365 1.000
O46     O    0.27115 0.29027 0.21788 1.000
O47     O    0.7262 0.23055 0.73726 1.000
O48     O    0.51707 0.53854 0.51047 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.49'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17049 0.18452 0.37894 1.000
Cu2     Cu   0.61881 0.65625 0.34004 1.000
Cu3     Cu   0.87573 0.63852 0.10693 1.000
Cu4     Cu   0.85917 0.37039 0.34257 1.000
Cu5     Cu   0.66166 0.35678 0.092 1.000
Cu6     Cu   0.88847 0.13629 0.16197 1.000
Cu7     Cu   0.65518 0.10275 0.40172 1.000
Cu8     Cu   0.60591 0.87007 0.13301 1.000
Cu9     Cu   0.90743 0.8642 0.41132 1.000
Cu10    Cu   0.37185 0.84556 0.89631 1.000
Cu11    Cu   0.11641 0.81724 0.6015 1.000
Cu12    Cu   0.34547 0.62635 0.58125 1.000
Cu13    Cu   0.11633 0.6308 0.84751 1.000
Cu14    Cu   0.87669 0.37087 0.80132 1.000
Cu15    Cu   0.58573 0.38007 0.63669 1.000
Cu16    Cu   0.36274 0.86162 0.38309 1.000
Cu17    Cu   0.12545 0.85272 0.12849 1.000
Cu18    Cu   0.37258 0.58982 0.169 1.000
Cu19    Cu   0.10796 0.62914 0.37713 1.000
Cu20    Cu   0.6247 0.61249 0.93166 1.000
Cu21    Cu   0.89174 0.63849 0.65338 1.000
Cu22    Cu   0.34589 0.41633 0.85884 1.000
Cu23    Cu   0.13513 0.35436 0.6357 1.000
Cu24    Cu   0.37283 0.11704 0.5892 1.000
Cu25    Cu   0.13599 0.11598 0.93823 1.000
Cu26    Cu   0.62152 0.93256 0.65155 1.000
Cu27    Cu   0.87403 0.87426 0.85372 1.000
Cu28    Cu   0.41747 0.36453 0.39123 1.000
Cu29    Cu   0.07667 0.38324 0.1051 1.000
Cu30    Cu   0.36344 0.11113 0.11687 1.000
Cu31    Cu   0.61103 0.11917 0.88984 1.000
Cu32    Cu   0.91314 0.17962 0.60791 1.000
O33     O    0.78826 0.78524 0.24081 1.000
O34     O    0.48327 0.47334 0.01292 1.000
O35     O    0.50175 0.98051 0.48459 1.000
O36     O    0.98808 0.47724 0.49261 1.000
O37     O    0.49169 0.98706 0.99266 1.000
O38     O    0.72164 0.23448 0.25334 1.000
O39     O    0.70883 0.75408 0.75855 1.000
O40     O    0.25915 0.75284 0.74681 1.000
O41     O    0.95743 0.49821 0.95259 1.000
O42     O    0.2408 0.74438 0.25468 1.000
O43     O    0.0585 0.03314 0.51529 1.000
O44     O    0.26887 0.21767 0.76245 1.000
O45     O    0.98683 0.988 0.01341 1.000
O46     O    0.27068 0.2915 0.21705 1.000
O47     O    0.72585 0.23036 0.73673 1.000
O48     O    0.51789 0.53946 0.50987 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.50'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17143 0.18568 0.37899 1.000
Cu2     Cu   0.61887 0.65698 0.33928 1.000
Cu3     Cu   0.87555 0.63892 0.10662 1.000
Cu4     Cu   0.85931 0.37076 0.34235 1.000
Cu5     Cu   0.66216 0.3566 0.09104 1.000
Cu6     Cu   0.8891 0.13613 0.16241 1.000
Cu7     Cu   0.65586 0.10223 0.40235 1.000
Cu8     Cu   0.60587 0.86969 0.13345 1.000
Cu9     Cu   0.90812 0.86409 0.41203 1.000
Cu10    Cu   0.3717 0.84483 0.89669 1.000
Cu11    Cu   0.11598 0.81639 0.60076 1.000
Cu12    Cu   0.34468 0.62643 0.58048 1.000
Cu13    Cu   0.11581 0.63058 0.84713 1.000
Cu14    Cu   0.87651 0.37072 0.79977 1.000
Cu15    Cu   0.58512 0.37997 0.63712 1.000
Cu16    Cu   0.3624 0.86119 0.38314 1.000
Cu17    Cu   0.12505 0.8526 0.12821 1.000
Cu18    Cu   0.37256 0.58907 0.16991 1.000
Cu19    Cu   0.10726 0.62887 0.37749 1.000
Cu20    Cu   0.62487 0.61259 0.93254 1.000
Cu21    Cu   0.89197 0.63878 0.65381 1.000
Cu22    Cu   0.34512 0.41688 0.85829 1.000
Cu23    Cu   0.13529 0.35401 0.6358 1.000
Cu24    Cu   0.37229 0.11742 0.589 1.000
Cu25    Cu   0.13622 0.11579 0.93941 1.000
Cu26    Cu   0.62194 0.93322 0.65273 1.000
Cu27    Cu   0.87387 0.87421 0.85336 1.000
Cu28    Cu   0.41818 0.36425 0.39135 1.000
Cu29    Cu   0.076 0.38313 0.10491 1.000
Cu30    Cu   0.36291 0.11125 0.11698 1.000
Cu31    Cu   0.61127 0.11955 0.8896 1.000
Cu32    Cu   0.91386 0.1805 0.60749 1.000
O33     O    0.78922 0.78576 0.24104 1.000
O34     O    0.48322 0.47251 0.01307 1.000
O35     O    0.502 0.97973 0.48381 1.000
O36     O    0.98799 0.47668 0.49244 1.000
O37     O    0.49095 0.9862 0.99424 1.000
O38     O    0.72148 0.23482 0.25326 1.000
O39     O    0.70852 0.75434 0.75904 1.000
O40     O    0.25951 0.75269 0.74511 1.000
O41     O    0.95717 0.4987 0.95195 1.000
O42     O    0.24096 0.74305 0.25479 1.000
O43     O    0.05977 0.03337 0.51586 1.000
O44     O    0.2688 0.2178 0.76305 1.000
O45     O    0.98755 0.98805 0.01321 1.000
O46     O    0.2702 0.29273 0.21622 1.000
O47     O    0.72546 0.23019 0.73616 1.000
O48     O    0.5188 0.54033 0.50915 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.51'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17237 0.18684 0.37904 1.000
Cu2     Cu   0.61894 0.65772 0.33851 1.000
Cu3     Cu   0.87537 0.63932 0.10629 1.000
Cu4     Cu   0.85946 0.37115 0.34214 1.000
Cu5     Cu   0.66266 0.35642 0.09005 1.000
Cu6     Cu   0.88975 0.13595 0.16283 1.000
Cu7     Cu   0.65655 0.10169 0.40299 1.000
Cu8     Cu   0.60585 0.86931 0.13391 1.000
Cu9     Cu   0.90882 0.86401 0.41276 1.000
Cu10    Cu   0.37155 0.84409 0.89707 1.000
Cu11    Cu   0.11554 0.81555 0.6 1.000
Cu12    Cu   0.34385 0.62653 0.57973 1.000
Cu13    Cu   0.11528 0.63035 0.84677 1.000
Cu14    Cu   0.87631 0.37057 0.79822 1.000
Cu15    Cu   0.58452 0.37985 0.63756 1.000
Cu16    Cu   0.36206 0.86075 0.38318 1.000
Cu17    Cu   0.12462 0.85251 0.12791 1.000
Cu18    Cu   0.37254 0.5883 0.17082 1.000
Cu19    Cu   0.10653 0.62857 0.37787 1.000
Cu20    Cu   0.62505 0.61271 0.93342 1.000
Cu21    Cu   0.89218 0.63907 0.65423 1.000
Cu22    Cu   0.34432 0.41742 0.85771 1.000
Cu23    Cu   0.13546 0.35366 0.63589 1.000
Cu24    Cu   0.37174 0.11781 0.58882 1.000
Cu25    Cu   0.13648 0.11561 0.94058 1.000
Cu26    Cu   0.62239 0.93386 0.65395 1.000
Cu27    Cu   0.8737 0.87416 0.853 1.000
Cu28    Cu   0.41888 0.36397 0.39147 1.000
Cu29    Cu   0.07533 0.38302 0.10473 1.000
Cu30    Cu   0.36237 0.11138 0.11709 1.000
Cu31    Cu   0.61153 0.11995 0.88935 1.000
Cu32    Cu   0.91458 0.18137 0.60707 1.000
O33     O    0.79011 0.78626 0.24132 1.000
O34     O    0.48319 0.47169 0.01327 1.000
O35     O    0.50224 0.97897 0.48302 1.000
O36     O    0.98792 0.47617 0.49228 1.000
O37     O    0.49018 0.98533 0.99595 1.000
O38     O    0.72134 0.23516 0.25318 1.000
O39     O    0.70829 0.75458 0.75957 1.000
O40     O    0.25989 0.75248 0.7434 1.000
O41     O    0.95699 0.49927 0.95135 1.000
O42     O    0.24117 0.74161 0.25493 1.000
O43     O    0.06102 0.03357 0.51641 1.000
O44     O    0.2687 0.21799 0.76368 1.000
O45     O    0.98824 0.98807 0.01306 1.000
O46     O    0.26972 0.29397 0.2154 1.000
O47     O    0.72503 0.23003 0.73553 1.000
O48     O    0.51979 0.54115 0.5083 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.52'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17332 0.188 0.37909 1.000
Cu2     Cu   0.61901 0.65847 0.33774 1.000
Cu3     Cu   0.87519 0.63971 0.10595 1.000
Cu4     Cu   0.85963 0.37155 0.34195 1.000
Cu5     Cu   0.66315 0.35625 0.08904 1.000
Cu6     Cu   0.89042 0.13576 0.16323 1.000
Cu7     Cu   0.65725 0.10115 0.40364 1.000
Cu8     Cu   0.60585 0.86891 0.13438 1.000
Cu9     Cu   0.90954 0.86394 0.41349 1.000
Cu10    Cu   0.37139 0.84333 0.89745 1.000
Cu11    Cu   0.11507 0.81472 0.59922 1.000
Cu12    Cu   0.343 0.62664 0.57898 1.000
Cu13    Cu   0.11472 0.63009 0.8464 1.000
Cu14    Cu   0.8761 0.37042 0.79665 1.000
Cu15    Cu   0.58393 0.37972 0.63802 1.000
Cu16    Cu   0.36171 0.8603 0.38322 1.000
Cu17    Cu   0.12416 0.85244 0.12757 1.000
Cu18    Cu   0.37253 0.58752 0.17174 1.000
Cu19    Cu   0.10578 0.62825 0.37827 1.000
Cu20    Cu   0.62523 0.61286 0.93429 1.000
Cu21    Cu   0.89238 0.63936 0.65464 1.000
Cu22    Cu   0.34351 0.41795 0.85711 1.000
Cu23    Cu   0.13564 0.3533 0.63599 1.000
Cu24    Cu   0.37117 0.11822 0.58866 1.000
Cu25    Cu   0.13676 0.11545 0.94173 1.000
Cu26    Cu   0.62286 0.9345 0.6552 1.000
Cu27    Cu   0.87352 0.87411 0.85264 1.000
Cu28    Cu   0.41959 0.3637 0.39158 1.000
Cu29    Cu   0.07466 0.3829 0.10454 1.000
Cu30    Cu   0.36182 0.11153 0.11722 1.000
Cu31    Cu   0.61181 0.12037 0.88907 1.000
Cu32    Cu   0.91531 0.18222 0.60662 1.000
O33     O    0.79092 0.78675 0.24163 1.000
O34     O    0.48319 0.47086 0.01354 1.000
O35     O    0.50248 0.97822 0.48225 1.000
O36     O    0.98786 0.47569 0.49214 1.000
O37     O    0.48938 0.98445 0.99776 1.000
O38     O    0.72123 0.23552 0.2531 1.000
O39     O    0.70812 0.75481 0.76015 1.000
O40     O    0.2603 0.75221 0.74168 1.000
O41     O    0.9569 0.49991 0.95079 1.000
O42     O    0.24144 0.74008 0.2551 1.000
O43     O    0.06225 0.03377 0.51692 1.000
O44     O    0.26854 0.21824 0.76433 1.000
O45     O    0.98888 0.98803 0.01296 1.000
O46     O    0.26923 0.29522 0.21458 1.000
O47     O    0.72457 0.22988 0.73485 1.000
O48     O    0.52087 0.54192 0.50733 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.53'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17427 0.18917 0.37915 1.000
Cu2     Cu   0.6191 0.65923 0.33695 1.000
Cu3     Cu   0.875 0.64011 0.1056 1.000
Cu4     Cu   0.85981 0.37198 0.34178 1.000
Cu5     Cu   0.66362 0.3561 0.08799 1.000
Cu6     Cu   0.89112 0.13553 0.16363 1.000
Cu7     Cu   0.65796 0.1006 0.4043 1.000
Cu8     Cu   0.60586 0.86849 0.13488 1.000
Cu9     Cu   0.91028 0.86388 0.41425 1.000
Cu10    Cu   0.37121 0.84255 0.89783 1.000
Cu11    Cu   0.11458 0.81391 0.59841 1.000
Cu12    Cu   0.34213 0.62674 0.57823 1.000
Cu13    Cu   0.11414 0.62982 0.84604 1.000
Cu14    Cu   0.87588 0.37028 0.79508 1.000
Cu15    Cu   0.58334 0.37958 0.63848 1.000
Cu16    Cu   0.36136 0.85983 0.38325 1.000
Cu17    Cu   0.12367 0.85239 0.1272 1.000
Cu18    Cu   0.37252 0.58672 0.17265 1.000
Cu19    Cu   0.105 0.6279 0.37868 1.000
Cu20    Cu   0.62543 0.61302 0.93515 1.000
Cu21    Cu   0.89258 0.63966 0.65505 1.000
Cu22    Cu   0.34268 0.41847 0.85649 1.000
Cu23    Cu   0.13582 0.35295 0.63609 1.000
Cu24    Cu   0.37058 0.11865 0.58851 1.000
Cu25    Cu   0.13707 0.11531 0.94287 1.000
Cu26    Cu   0.62334 0.93512 0.65648 1.000
Cu27    Cu   0.87333 0.87406 0.85229 1.000
Cu28    Cu   0.42031 0.36342 0.39169 1.000
Cu29    Cu   0.07399 0.38277 0.10435 1.000
Cu30    Cu   0.36125 0.11171 0.11736 1.000
Cu31    Cu   0.61211 0.1208 0.88878 1.000
Cu32    Cu   0.91604 0.18305 0.60616 1.000
O33     O    0.79166 0.78721 0.24197 1.000
O34     O    0.48321 0.47004 0.01386 1.000
O35     O    0.50271 0.97749 0.4815 1.000
O36     O    0.98781 0.47525 0.49201 1.000
O37     O    0.48857 0.98359 0.99967 1.000
O38     O    0.72115 0.23587 0.25302 1.000
O39     O    0.70803 0.75502 0.76078 1.000
O40     O    0.26074 0.7519 0.73998 1.000
O41     O    0.95689 0.50062 0.95027 1.000
O42     O    0.24174 0.73847 0.25529 1.000
O43     O    0.06347 0.03397 0.5174 1.000
O44     O    0.26834 0.21853 0.765 1.000
O45     O    0.98947 0.98795 0.01291 1.000
O46     O    0.26873 0.29648 0.21376 1.000
O47     O    0.72407 0.22974 0.73412 1.000
O48     O    0.52201 0.54264 0.50625 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.54'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17522 0.19034 0.37921 1.000
Cu2     Cu   0.61921 0.66 0.33616 1.000
Cu3     Cu   0.87481 0.64051 0.10524 1.000
Cu4     Cu   0.86002 0.37243 0.34161 1.000
Cu5     Cu   0.66409 0.35595 0.08692 1.000
Cu6     Cu   0.89183 0.13529 0.16401 1.000
Cu7     Cu   0.65869 0.10004 0.40498 1.000
Cu8     Cu   0.6059 0.86806 0.13539 1.000
Cu9     Cu   0.91104 0.86385 0.41502 1.000
Cu10    Cu   0.37103 0.84176 0.89821 1.000
Cu11    Cu   0.11408 0.81311 0.59758 1.000
Cu12    Cu   0.34125 0.62685 0.57749 1.000
Cu13    Cu   0.11355 0.62954 0.84568 1.000
Cu14    Cu   0.87564 0.37015 0.7935 1.000
Cu15    Cu   0.58275 0.37944 0.63896 1.000
Cu16    Cu   0.36099 0.85936 0.38327 1.000
Cu17    Cu   0.12315 0.85235 0.12682 1.000
Cu18    Cu   0.37252 0.5859 0.17357 1.000
Cu19    Cu   0.1042 0.62753 0.37911 1.000
Cu20    Cu   0.62562 0.61321 0.93601 1.000
Cu21    Cu   0.89276 0.63996 0.65545 1.000
Cu22    Cu   0.34183 0.41899 0.85586 1.000
Cu23    Cu   0.13602 0.3526 0.63619 1.000
Cu24    Cu   0.36999 0.11909 0.58837 1.000
Cu25    Cu   0.1374 0.11518 0.94399 1.000
Cu26    Cu   0.62384 0.93574 0.65779 1.000
Cu27    Cu   0.87313 0.874 0.85194 1.000
Cu28    Cu   0.42103 0.36315 0.3918 1.000
Cu29    Cu   0.07332 0.38264 0.10416 1.000
Cu30    Cu   0.36066 0.11191 0.11752 1.000
Cu31    Cu   0.61242 0.12124 0.88847 1.000
Cu32    Cu   0.91678 0.18386 0.60568 1.000
O33     O    0.79232 0.78767 0.24235 1.000
O34     O    0.48325 0.46923 0.01422 1.000
O35     O    0.50294 0.97679 0.4808 1.000
O36     O    0.98777 0.47485 0.49192 1.000
O37     O    0.48775 0.98275 0.00167 1.000
O38     O    0.72109 0.23623 0.25295 1.000
O39     O    0.70801 0.7552 0.76145 1.000
O40     O    0.2612 0.75154 0.73831 1.000
O41     O    0.95695 0.50138 0.94977 1.000
O42     O    0.24206 0.73679 0.25549 1.000
O43     O    0.06466 0.03415 0.51785 1.000
O44     O    0.26809 0.21888 0.7657 1.000
O45     O    0.98999 0.9878 0.01291 1.000
O46     O    0.26822 0.29775 0.21295 1.000
O47     O    0.72353 0.2296 0.73334 1.000
O48     O    0.52322 0.54331 0.50507 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.55'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17618 0.19151 0.37927 1.000
Cu2     Cu   0.61932 0.66079 0.33536 1.000
Cu3     Cu   0.87462 0.64092 0.10487 1.000
Cu4     Cu   0.86024 0.3729 0.34147 1.000
Cu5     Cu   0.66456 0.3558 0.08582 1.000
Cu6     Cu   0.89257 0.13502 0.16438 1.000
Cu7     Cu   0.65943 0.09947 0.40566 1.000
Cu8     Cu   0.60596 0.86761 0.13592 1.000
Cu9     Cu   0.91181 0.86383 0.4158 1.000
Cu10    Cu   0.37084 0.84095 0.89858 1.000
Cu11    Cu   0.11354 0.81232 0.59673 1.000
Cu12    Cu   0.34034 0.62696 0.57674 1.000
Cu13    Cu   0.11294 0.62924 0.84532 1.000
Cu14    Cu   0.8754 0.37003 0.79192 1.000
Cu15    Cu   0.58216 0.37929 0.63944 1.000
Cu16    Cu   0.36062 0.85888 0.38328 1.000
Cu17    Cu   0.12261 0.85233 0.12641 1.000
Cu18    Cu   0.37253 0.58506 0.17448 1.000
Cu19    Cu   0.10337 0.62713 0.37955 1.000
Cu20    Cu   0.62583 0.61342 0.93686 1.000
Cu21    Cu   0.89293 0.64027 0.65585 1.000
Cu22    Cu   0.34096 0.41949 0.8552 1.000
Cu23    Cu   0.13622 0.35224 0.63628 1.000
Cu24    Cu   0.36938 0.11955 0.58825 1.000
Cu25    Cu   0.13776 0.11508 0.9451 1.000
Cu26    Cu   0.62435 0.93635 0.65914 1.000
Cu27    Cu   0.87292 0.87394 0.85159 1.000
Cu28    Cu   0.42175 0.36289 0.3919 1.000
Cu29    Cu   0.07265 0.3825 0.10397 1.000
Cu30    Cu   0.36006 0.11213 0.11769 1.000
Cu31    Cu   0.61274 0.1217 0.88814 1.000
Cu32    Cu   0.91752 0.18465 0.60517 1.000
O33     O    0.7929 0.78811 0.24277 1.000
O34     O    0.48331 0.46842 0.01464 1.000
O35     O    0.50317 0.97611 0.48015 1.000
O36     O    0.98774 0.47449 0.49184 1.000
O37     O    0.48693 0.98194 0.00374 1.000
O38     O    0.72106 0.23658 0.25288 1.000
O39     O    0.70805 0.75535 0.76218 1.000
O40     O    0.26169 0.75114 0.73668 1.000
O41     O    0.95708 0.5022 0.94931 1.000
O42     O    0.24239 0.73506 0.25571 1.000
O43     O    0.06584 0.03434 0.51827 1.000
O44     O    0.2678 0.21928 0.76642 1.000
O45     O    0.99044 0.9876 0.01296 1.000
O46     O    0.26771 0.29902 0.21214 1.000
O47     O    0.72295 0.22946 0.73249 1.000
O48     O    0.52447 0.54393 0.50378 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.56'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17714 0.19269 0.37933 1.000
Cu2     Cu   0.61945 0.66159 0.33456 1.000
Cu3     Cu   0.87442 0.64132 0.10449 1.000
Cu4     Cu   0.86048 0.37339 0.34134 1.000
Cu5     Cu   0.66502 0.35567 0.08468 1.000
Cu6     Cu   0.89333 0.13474 0.16474 1.000
Cu7     Cu   0.66018 0.0989 0.40635 1.000
Cu8     Cu   0.60605 0.86715 0.13647 1.000
Cu9     Cu   0.91261 0.86384 0.4166 1.000
Cu10    Cu   0.37064 0.84011 0.89894 1.000
Cu11    Cu   0.11299 0.81155 0.59585 1.000
Cu12    Cu   0.33943 0.62706 0.57598 1.000
Cu13    Cu   0.11232 0.62893 0.84496 1.000
Cu14    Cu   0.87514 0.36992 0.79033 1.000
Cu15    Cu   0.58157 0.37914 0.63993 1.000
Cu16    Cu   0.36025 0.85838 0.38328 1.000
Cu17    Cu   0.12206 0.85232 0.12598 1.000
Cu18    Cu   0.37256 0.58419 0.1754 1.000
Cu19    Cu   0.10251 0.6267 0.38001 1.000
Cu20    Cu   0.62604 0.61365 0.93772 1.000
Cu21    Cu   0.89309 0.64058 0.65624 1.000
Cu22    Cu   0.34007 0.41999 0.85453 1.000
Cu23    Cu   0.13644 0.35189 0.63637 1.000
Cu24    Cu   0.36876 0.12002 0.58814 1.000
Cu25    Cu   0.13814 0.115 0.94619 1.000
Cu26    Cu   0.62488 0.93696 0.66052 1.000
Cu27    Cu   0.87271 0.87389 0.85124 1.000
Cu28    Cu   0.42248 0.36262 0.392 1.000
Cu29    Cu   0.07197 0.38236 0.10377 1.000
Cu30    Cu   0.35945 0.11238 0.11787 1.000
Cu31    Cu   0.61308 0.12216 0.88781 1.000
Cu32    Cu   0.91827 0.18542 0.60465 1.000
O33     O    0.79341 0.78853 0.24321 1.000
O34     O    0.48339 0.46763 0.01509 1.000
O35     O    0.50339 0.97546 0.47955 1.000
O36     O    0.98773 0.47417 0.4918 1.000
O37     O    0.48611 0.98116 0.00586 1.000
O38     O    0.72106 0.23693 0.25282 1.000
O39     O    0.70817 0.75548 0.76294 1.000
O40     O    0.26219 0.7507 0.73512 1.000
O41     O    0.95728 0.50307 0.94887 1.000
O42     O    0.24272 0.73328 0.25593 1.000
O43     O    0.067 0.03452 0.51865 1.000
O44     O    0.26746 0.21972 0.76717 1.000
O45     O    0.9908 0.98733 0.01305 1.000
O46     O    0.26719 0.3003 0.21133 1.000
O47     O    0.72235 0.22933 0.73159 1.000
O48     O    0.52576 0.5445 0.50241 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.57'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17811 0.19387 0.3794 1.000
Cu2     Cu   0.6196 0.66239 0.33374 1.000
Cu3     Cu   0.87422 0.64173 0.10409 1.000
Cu4     Cu   0.86074 0.3739 0.34122 1.000
Cu5     Cu   0.66547 0.35554 0.08352 1.000
Cu6     Cu   0.89412 0.13443 0.1651 1.000
Cu7     Cu   0.66095 0.09832 0.40705 1.000
Cu8     Cu   0.60616 0.86666 0.13704 1.000
Cu9     Cu   0.91341 0.86386 0.41741 1.000
Cu10    Cu   0.37043 0.83926 0.8993 1.000
Cu11    Cu   0.11241 0.81079 0.59495 1.000
Cu12    Cu   0.3385 0.62715 0.57521 1.000
Cu13    Cu   0.11169 0.62861 0.8446 1.000
Cu14    Cu   0.87487 0.36982 0.78874 1.000
Cu15    Cu   0.58098 0.37899 0.64043 1.000
Cu16    Cu   0.35986 0.85787 0.38328 1.000
Cu17    Cu   0.12148 0.85232 0.12553 1.000
Cu18    Cu   0.37259 0.58329 0.17631 1.000
Cu19    Cu   0.10163 0.62624 0.38048 1.000
Cu20    Cu   0.62625 0.6139 0.93857 1.000
Cu21    Cu   0.89323 0.6409 0.65663 1.000
Cu22    Cu   0.33916 0.42049 0.85383 1.000
Cu23    Cu   0.13667 0.35155 0.63647 1.000
Cu24    Cu   0.36812 0.12051 0.58804 1.000
Cu25    Cu   0.13855 0.11494 0.94727 1.000
Cu26    Cu   0.62543 0.93756 0.66192 1.000
Cu27    Cu   0.87249 0.87383 0.8509 1.000
Cu28    Cu   0.42322 0.36236 0.3921 1.000
Cu29    Cu   0.0713 0.38221 0.10357 1.000
Cu30    Cu   0.35882 0.11266 0.11808 1.000
Cu31    Cu   0.61342 0.12263 0.88747 1.000
Cu32    Cu   0.91903 0.18617 0.6041 1.000
O33     O    0.79385 0.78893 0.24369 1.000
O34     O    0.48348 0.46685 0.01557 1.000
O35     O    0.50361 0.97485 0.47904 1.000
O36     O    0.98772 0.4739 0.49179 1.000
O37     O    0.48529 0.98043 0.00802 1.000
O38     O    0.7211 0.23726 0.25277 1.000
O39     O    0.70835 0.75557 0.76376 1.000
O40     O    0.26271 0.75023 0.73363 1.000
O41     O    0.95754 0.50397 0.94846 1.000
O42     O    0.24302 0.73147 0.25615 1.000
O43     O    0.06815 0.03471 0.519 1.000
O44     O    0.26707 0.22021 0.76793 1.000
O45     O    0.99108 0.987 0.01319 1.000
O46     O    0.26667 0.30158 0.21053 1.000
O47     O    0.72171 0.22921 0.73064 1.000
O48     O    0.52709 0.54502 0.50096 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.58'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17909 0.19506 0.37946 1.000
Cu2     Cu   0.61976 0.66322 0.33291 1.000
Cu3     Cu   0.87402 0.64214 0.10369 1.000
Cu4     Cu   0.86101 0.37443 0.34111 1.000
Cu5     Cu   0.66592 0.35541 0.08233 1.000
Cu6     Cu   0.89492 0.1341 0.16544 1.000
Cu7     Cu   0.66173 0.09773 0.40776 1.000
Cu8     Cu   0.6063 0.86616 0.13764 1.000
Cu9     Cu   0.91424 0.8639 0.41823 1.000
Cu10    Cu   0.3702 0.83838 0.89966 1.000
Cu11    Cu   0.11182 0.81005 0.59403 1.000
Cu12    Cu   0.33757 0.62723 0.57444 1.000
Cu13    Cu   0.11104 0.62828 0.84423 1.000
Cu14    Cu   0.87459 0.36974 0.78715 1.000
Cu15    Cu   0.58039 0.37883 0.64094 1.000
Cu16    Cu   0.35946 0.85734 0.38326 1.000
Cu17    Cu   0.12089 0.85232 0.12507 1.000
Cu18    Cu   0.37264 0.58236 0.17721 1.000
Cu19    Cu   0.10072 0.62576 0.38097 1.000
Cu20    Cu   0.62647 0.61417 0.93942 1.000
Cu21    Cu   0.89337 0.64122 0.657 1.000
Cu22    Cu   0.33824 0.42098 0.85313 1.000
Cu23    Cu   0.13691 0.3512 0.63656 1.000
Cu24    Cu   0.36748 0.121 0.58795 1.000
Cu25    Cu   0.13899 0.11491 0.94833 1.000
Cu26    Cu   0.62599 0.93816 0.66336 1.000
Cu27    Cu   0.87226 0.87378 0.85056 1.000
Cu28    Cu   0.42397 0.3621 0.39219 1.000
Cu29    Cu   0.07062 0.38205 0.10337 1.000
Cu30    Cu   0.35817 0.11296 0.1183 1.000
Cu31    Cu   0.61376 0.12311 0.88712 1.000
Cu32    Cu   0.9198 0.18689 0.60352 1.000
O33     O    0.7942 0.78932 0.2442 1.000
O34     O    0.48358 0.46608 0.01608 1.000
O35     O    0.50383 0.97427 0.4786 1.000
O36     O    0.98772 0.47366 0.49182 1.000
O37     O    0.48448 0.97975 0.01022 1.000
O38     O    0.72117 0.23759 0.25272 1.000
O39     O    0.70859 0.75563 0.76461 1.000
O40     O    0.26324 0.74972 0.73224 1.000
O41     O    0.95785 0.50491 0.94807 1.000
O42     O    0.24328 0.72964 0.25637 1.000
O43     O    0.06927 0.0349 0.51931 1.000
O44     O    0.26664 0.22073 0.76871 1.000
O45     O    0.99125 0.9866 0.01337 1.000
O46     O    0.26615 0.30286 0.20973 1.000
O47     O    0.72105 0.22908 0.72963 1.000
O48     O    0.52842 0.54548 0.49944 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.59'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18006 0.19626 0.37953 1.000
Cu2     Cu   0.61993 0.66405 0.33208 1.000
Cu3     Cu   0.87382 0.64255 0.10327 1.000
Cu4     Cu   0.8613 0.37497 0.34102 1.000
Cu5     Cu   0.66637 0.35529 0.08111 1.000
Cu6     Cu   0.89574 0.13375 0.16577 1.000
Cu7     Cu   0.66254 0.09714 0.40847 1.000
Cu8     Cu   0.60646 0.86565 0.13825 1.000
Cu9     Cu   0.91508 0.86397 0.41906 1.000
Cu10    Cu   0.36997 0.83748 0.90001 1.000
Cu11    Cu   0.11121 0.80932 0.59309 1.000
Cu12    Cu   0.33664 0.6273 0.57365 1.000
Cu13    Cu   0.1104 0.62794 0.84386 1.000
Cu14    Cu   0.8743 0.36968 0.78557 1.000
Cu15    Cu   0.5798 0.37867 0.64145 1.000
Cu16    Cu   0.35906 0.85681 0.38324 1.000
Cu17    Cu   0.12029 0.85233 0.1246 1.000
Cu18    Cu   0.37271 0.5814 0.17811 1.000
Cu19    Cu   0.09979 0.62525 0.38146 1.000
Cu20    Cu   0.62669 0.61446 0.94026 1.000
Cu21    Cu   0.89348 0.64154 0.65738 1.000
Cu22    Cu   0.33731 0.42146 0.85241 1.000
Cu23    Cu   0.13716 0.35086 0.63665 1.000
Cu24    Cu   0.36683 0.12151 0.58787 1.000
Cu25    Cu   0.13946 0.1149 0.94938 1.000
Cu26    Cu   0.62655 0.93875 0.66481 1.000
Cu27    Cu   0.87203 0.87372 0.85024 1.000
Cu28    Cu   0.42472 0.36184 0.39228 1.000
Cu29    Cu   0.06993 0.38189 0.10317 1.000
Cu30    Cu   0.3575 0.1133 0.11855 1.000
Cu31    Cu   0.61411 0.12358 0.88677 1.000
Cu32    Cu   0.92056 0.18759 0.60292 1.000
O33     O    0.79448 0.7897 0.24474 1.000
O34     O    0.48369 0.46534 0.01661 1.000
O35     O    0.50405 0.97373 0.47826 1.000
O36     O    0.98772 0.47345 0.49189 1.000
O37     O    0.48368 0.97912 0.01242 1.000
O38     O    0.72128 0.2379 0.25269 1.000
O39     O    0.70889 0.75564 0.76551 1.000
O40     O    0.26378 0.7492 0.73097 1.000
O41     O    0.9582 0.50586 0.9477 1.000
O42     O    0.2435 0.72782 0.25658 1.000
O43     O    0.07038 0.03509 0.51959 1.000
O44     O    0.26617 0.22129 0.76951 1.000
O45     O    0.99133 0.98615 0.01359 1.000
O46     O    0.26562 0.30413 0.20894 1.000
O47     O    0.72036 0.22895 0.72856 1.000
O48     O    0.52977 0.54588 0.49785 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.60'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18105 0.19746 0.3796 1.000
Cu2     Cu   0.62012 0.66488 0.33124 1.000
Cu3     Cu   0.87361 0.64297 0.10284 1.000
Cu4     Cu   0.8616 0.37553 0.34094 1.000
Cu5     Cu   0.66681 0.35518 0.07987 1.000
Cu6     Cu   0.89658 0.13338 0.16609 1.000
Cu7     Cu   0.66336 0.09655 0.40918 1.000
Cu8     Cu   0.60665 0.86511 0.13889 1.000
Cu9     Cu   0.91593 0.86405 0.41991 1.000
Cu10    Cu   0.36972 0.83657 0.90035 1.000
Cu11    Cu   0.11057 0.80861 0.59213 1.000
Cu12    Cu   0.33572 0.62735 0.57284 1.000
Cu13    Cu   0.10974 0.6276 0.84348 1.000
Cu14    Cu   0.874 0.36964 0.78399 1.000
Cu15    Cu   0.5792 0.37852 0.64196 1.000
Cu16    Cu   0.35865 0.85626 0.3832 1.000
Cu17    Cu   0.11967 0.85233 0.12413 1.000
Cu18    Cu   0.37279 0.58041 0.179 1.000
Cu19    Cu   0.09884 0.62472 0.38197 1.000
Cu20    Cu   0.62691 0.61478 0.9411 1.000
Cu21    Cu   0.89359 0.64186 0.65774 1.000
Cu22    Cu   0.33636 0.42195 0.85167 1.000
Cu23    Cu   0.13742 0.35053 0.63674 1.000
Cu24    Cu   0.36617 0.12203 0.58781 1.000
Cu25    Cu   0.13995 0.11491 0.9504 1.000
Cu26    Cu   0.62713 0.93934 0.6663 1.000
Cu27    Cu   0.87179 0.87368 0.84991 1.000
Cu28    Cu   0.42548 0.36159 0.39237 1.000
Cu29    Cu   0.06925 0.38172 0.10296 1.000
Cu30    Cu   0.35683 0.11366 0.11881 1.000
Cu31    Cu   0.61446 0.12406 0.88642 1.000
Cu32    Cu   0.92134 0.18826 0.60228 1.000
O33     O    0.79469 0.79005 0.24531 1.000
O34     O    0.48381 0.46462 0.01715 1.000
O35     O    0.50426 0.97323 0.47801 1.000
O36     O    0.98773 0.47329 0.49201 1.000
O37     O    0.48289 0.97855 0.01462 1.000
O38     O    0.72143 0.2382 0.25267 1.000
O39     O    0.70925 0.75562 0.76645 1.000
O40     O    0.26431 0.74867 0.72982 1.000
O41     O    0.9586 0.50683 0.94735 1.000
O42     O    0.24364 0.72602 0.25677 1.000
O43     O    0.07147 0.03529 0.51983 1.000
O44     O    0.26565 0.22187 0.77033 1.000
O45     O    0.99129 0.98564 0.01383 1.000
O46     O    0.2651 0.3054 0.20816 1.000
O47     O    0.71966 0.22882 0.72743 1.000
O48     O    0.5311 0.54621 0.49622 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.61'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18203 0.19865 0.37967 1.000
Cu2     Cu   0.62033 0.66573 0.33039 1.000
Cu3     Cu   0.8734 0.64339 0.10241 1.000
Cu4     Cu   0.86192 0.37611 0.34087 1.000
Cu5     Cu   0.66725 0.35506 0.0786 1.000
Cu6     Cu   0.89744 0.13299 0.16641 1.000
Cu7     Cu   0.66419 0.09596 0.4099 1.000
Cu8     Cu   0.60687 0.86457 0.13955 1.000
Cu9     Cu   0.91679 0.86416 0.42075 1.000
Cu10    Cu   0.36947 0.83563 0.90069 1.000
Cu11    Cu   0.10993 0.80791 0.59116 1.000
Cu12    Cu   0.33481 0.62737 0.57201 1.000
Cu13    Cu   0.10909 0.62725 0.8431 1.000
Cu14    Cu   0.87369 0.36962 0.78241 1.000
Cu15    Cu   0.5786 0.37837 0.64247 1.000
Cu16    Cu   0.35823 0.8557 0.38316 1.000
Cu17    Cu   0.11906 0.85233 0.12365 1.000
Cu18    Cu   0.37289 0.57938 0.17988 1.000
Cu19    Cu   0.09787 0.62416 0.38248 1.000
Cu20    Cu   0.62713 0.6151 0.94194 1.000
Cu21    Cu   0.89367 0.64219 0.6581 1.000
Cu22    Cu   0.3354 0.42243 0.85093 1.000
Cu23    Cu   0.1377 0.3502 0.63683 1.000
Cu24    Cu   0.36551 0.12256 0.58775 1.000
Cu25    Cu   0.14047 0.11495 0.95141 1.000
Cu26    Cu   0.62772 0.93992 0.6678 1.000
Cu27    Cu   0.87156 0.87363 0.8496 1.000
Cu28    Cu   0.42624 0.36134 0.39246 1.000
Cu29    Cu   0.06856 0.38155 0.10275 1.000
Cu30    Cu   0.35613 0.11406 0.1191 1.000
Cu31    Cu   0.61481 0.12453 0.88608 1.000
Cu32    Cu   0.92212 0.18889 0.60162 1.000
O33     O    0.79483 0.79039 0.2459 1.000
O34     O    0.48393 0.46394 0.01771 1.000
O35     O    0.50446 0.97276 0.47787 1.000
O36     O    0.98774 0.47315 0.49219 1.000
O37     O    0.48211 0.97803 0.0168 1.000
O38     O    0.72162 0.23847 0.25266 1.000
O39     O    0.70965 0.75555 0.76741 1.000
O40     O    0.26484 0.74813 0.72881 1.000
O41     O    0.95903 0.5078 0.94702 1.000
O42     O    0.24371 0.72424 0.25696 1.000
O43     O    0.07253 0.03549 0.52004 1.000
O44     O    0.26509 0.22248 0.77115 1.000
O45     O    0.99114 0.98508 0.0141 1.000
O46     O    0.26457 0.30665 0.20739 1.000
O47     O    0.71894 0.22869 0.72626 1.000
O48     O    0.53242 0.54649 0.49455 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.62'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18301 0.19985 0.37973 1.000
Cu2     Cu   0.62055 0.66659 0.32954 1.000
Cu3     Cu   0.87319 0.64381 0.10197 1.000
Cu4     Cu   0.86224 0.3767 0.34081 1.000
Cu5     Cu   0.66769 0.35494 0.07731 1.000
Cu6     Cu   0.8983 0.13258 0.16671 1.000
Cu7     Cu   0.66505 0.09536 0.41062 1.000
Cu8     Cu   0.60711 0.86401 0.14022 1.000
Cu9     Cu   0.91765 0.86429 0.4216 1.000
Cu10    Cu   0.3692 0.83468 0.90102 1.000
Cu11    Cu   0.10928 0.80724 0.59019 1.000
Cu12    Cu   0.3339 0.62738 0.57117 1.000
Cu13    Cu   0.10844 0.6269 0.84271 1.000
Cu14    Cu   0.87337 0.36963 0.78086 1.000
Cu15    Cu   0.57799 0.37823 0.64298 1.000
Cu16    Cu   0.3578 0.85513 0.3831 1.000
Cu17    Cu   0.11844 0.85232 0.12316 1.000
Cu18    Cu   0.37301 0.57832 0.18075 1.000
Cu19    Cu   0.09688 0.62358 0.38299 1.000
Cu20    Cu   0.62735 0.61545 0.94277 1.000
Cu21    Cu   0.89374 0.64252 0.65844 1.000
Cu22    Cu   0.33444 0.42291 0.85018 1.000
Cu23    Cu   0.13798 0.34988 0.63691 1.000
Cu24    Cu   0.36484 0.1231 0.58771 1.000
Cu25    Cu   0.14101 0.11501 0.95239 1.000
Cu26    Cu   0.62832 0.94049 0.66932 1.000
Cu27    Cu   0.87132 0.87359 0.8493 1.000
Cu28    Cu   0.42701 0.3611 0.39255 1.000
Cu29    Cu   0.06787 0.38138 0.10253 1.000
Cu30    Cu   0.35543 0.11448 0.11941 1.000
Cu31    Cu   0.61515 0.125 0.88573 1.000
Cu32    Cu   0.9229 0.18949 0.60093 1.000
O33     O    0.7949 0.7907 0.24652 1.000
O34     O    0.48405 0.46328 0.01826 1.000
O35     O    0.50466 0.97235 0.47784 1.000
O36     O    0.98775 0.47305 0.49242 1.000
O37     O    0.48134 0.97756 0.01895 1.000
O38     O    0.72185 0.23873 0.25266 1.000
O39     O    0.7101 0.75543 0.76841 1.000
O40     O    0.26535 0.74759 0.72795 1.000
O41     O    0.95948 0.50876 0.94671 1.000
O42     O    0.24369 0.72252 0.25714 1.000
O43     O    0.07357 0.03571 0.5202 1.000
O44     O    0.26449 0.22311 0.77199 1.000
O45     O    0.99088 0.98448 0.01439 1.000
O46     O    0.26405 0.3079 0.20663 1.000
O47     O    0.71821 0.22855 0.72503 1.000
O48     O    0.53372 0.54669 0.49285 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.63'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18399 0.20105 0.3798 1.000
Cu2     Cu   0.62079 0.66744 0.32869 1.000
Cu3     Cu   0.87297 0.64424 0.10153 1.000
Cu4     Cu   0.86258 0.3773 0.34076 1.000
Cu5     Cu   0.66813 0.35483 0.076 1.000
Cu6     Cu   0.89918 0.13216 0.16701 1.000
Cu7     Cu   0.66591 0.09477 0.41134 1.000
Cu8     Cu   0.60739 0.86343 0.14092 1.000
Cu9     Cu   0.91852 0.86444 0.42246 1.000
Cu10    Cu   0.36893 0.83372 0.90135 1.000
Cu11    Cu   0.10862 0.80658 0.5892 1.000
Cu12    Cu   0.33302 0.62735 0.5703 1.000
Cu13    Cu   0.1078 0.62655 0.84231 1.000
Cu14    Cu   0.87305 0.36965 0.77932 1.000
Cu15    Cu   0.57738 0.37809 0.64349 1.000
Cu16    Cu   0.35737 0.85455 0.38304 1.000
Cu17    Cu   0.11782 0.8523 0.12268 1.000
Cu18    Cu   0.37315 0.57723 0.1816 1.000
Cu19    Cu   0.09587 0.62297 0.38351 1.000
Cu20    Cu   0.62757 0.61582 0.9436 1.000
Cu21    Cu   0.89379 0.64285 0.65878 1.000
Cu22    Cu   0.33347 0.42339 0.84942 1.000
Cu23    Cu   0.13828 0.34957 0.63699 1.000
Cu24    Cu   0.36416 0.12365 0.58768 1.000
Cu25    Cu   0.14157 0.11509 0.95335 1.000
Cu26    Cu   0.62892 0.94106 0.67085 1.000
Cu27    Cu   0.87108 0.87356 0.84902 1.000
Cu28    Cu   0.42779 0.36086 0.39263 1.000
Cu29    Cu   0.06717 0.3812 0.10231 1.000
Cu30    Cu   0.35471 0.11494 0.11975 1.000
Cu31    Cu   0.6155 0.12547 0.88539 1.000
Cu32    Cu   0.92369 0.19005 0.60021 1.000
O33     O    0.79491 0.791 0.24715 1.000
O34     O    0.48417 0.46266 0.01881 1.000
O35     O    0.50484 0.97197 0.47792 1.000
O36     O    0.98775 0.47297 0.49271 1.000
O37     O    0.48058 0.97715 0.02106 1.000
O38     O    0.72213 0.23897 0.25266 1.000
O39     O    0.71059 0.75525 0.76943 1.000
O40     O    0.26584 0.74705 0.72726 1.000
O41     O    0.95994 0.50971 0.94642 1.000
O42     O    0.24357 0.72086 0.2573 1.000
O43     O    0.07459 0.03593 0.52033 1.000
O44     O    0.26385 0.22375 0.77283 1.000
O45     O    0.99051 0.98385 0.01468 1.000
O46     O    0.26353 0.30912 0.20589 1.000
O47     O    0.71748 0.2284 0.72375 1.000
O48     O    0.53497 0.54682 0.49113 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.64'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18497 0.20225 0.37987 1.000
Cu2     Cu   0.62104 0.6683 0.32784 1.000
Cu3     Cu   0.87276 0.64467 0.10108 1.000
Cu4     Cu   0.86293 0.37791 0.34072 1.000
Cu5     Cu   0.66857 0.35472 0.07468 1.000
Cu6     Cu   0.90007 0.13173 0.1673 1.000
Cu7     Cu   0.6668 0.09417 0.41206 1.000
Cu8     Cu   0.60769 0.86285 0.14163 1.000
Cu9     Cu   0.91939 0.86462 0.4233 1.000
Cu10    Cu   0.36865 0.83274 0.90167 1.000
Cu11    Cu   0.10795 0.80594 0.58822 1.000
Cu12    Cu   0.33215 0.6273 0.56941 1.000
Cu13    Cu   0.10717 0.6262 0.8419 1.000
Cu14    Cu   0.87271 0.36971 0.77779 1.000
Cu15    Cu   0.57677 0.37797 0.64399 1.000
Cu16    Cu   0.35694 0.85396 0.38296 1.000
Cu17    Cu   0.11721 0.85227 0.1222 1.000
Cu18    Cu   0.37331 0.5761 0.18243 1.000
Cu19    Cu   0.09485 0.62234 0.38402 1.000
Cu20    Cu   0.62779 0.6162 0.94442 1.000
Cu21    Cu   0.89382 0.64319 0.6591 1.000
Cu22    Cu   0.3325 0.42388 0.84866 1.000
Cu23    Cu   0.13859 0.34927 0.63707 1.000
Cu24    Cu   0.36349 0.1242 0.58767 1.000
Cu25    Cu   0.14214 0.11519 0.95429 1.000
Cu26    Cu   0.62953 0.94162 0.6724 1.000
Cu27    Cu   0.87085 0.87354 0.84874 1.000
Cu28    Cu   0.42858 0.36062 0.39271 1.000
Cu29    Cu   0.06648 0.38102 0.10209 1.000
Cu30    Cu   0.35398 0.11543 0.12011 1.000
Cu31    Cu   0.61583 0.12593 0.88506 1.000
Cu32    Cu   0.92447 0.19057 0.59946 1.000
O33     O    0.79487 0.79127 0.2478 1.000
O34     O    0.48428 0.46208 0.01934 1.000
O35     O    0.505 0.97163 0.47812 1.000
O36     O    0.98774 0.47292 0.49307 1.000
O37     O    0.47983 0.97678 0.02311 1.000
O38     O    0.72245 0.23918 0.25268 1.000
O39     O    0.71111 0.75502 0.77047 1.000
O40     O    0.26629 0.74653 0.72673 1.000
O41     O    0.96041 0.51062 0.94616 1.000
O42     O    0.24334 0.71927 0.25745 1.000
O43     O    0.07559 0.03616 0.52042 1.000
O44     O    0.26318 0.22439 0.77368 1.000
O45     O    0.99003 0.98319 0.01497 1.000
O46     O    0.26301 0.31031 0.20517 1.000
O47     O    0.71675 0.22825 0.72244 1.000
O48     O    0.53618 0.54687 0.4894 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.65'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18594 0.20344 0.37993 1.000
Cu2     Cu   0.62131 0.66915 0.32699 1.000
Cu3     Cu   0.87255 0.6451 0.10063 1.000
Cu4     Cu   0.86329 0.37853 0.34069 1.000
Cu5     Cu   0.669 0.3546 0.07334 1.000
Cu6     Cu   0.90097 0.13127 0.16758 1.000
Cu7     Cu   0.66769 0.09358 0.41277 1.000
Cu8     Cu   0.60802 0.86226 0.14235 1.000
Cu9     Cu   0.92026 0.86482 0.42415 1.000
Cu10    Cu   0.36837 0.83176 0.90198 1.000
Cu11    Cu   0.10729 0.80532 0.58724 1.000
Cu12    Cu   0.33131 0.62722 0.5685 1.000
Cu13    Cu   0.10655 0.62586 0.84149 1.000
Cu14    Cu   0.87236 0.36979 0.7763 1.000
Cu15    Cu   0.57615 0.37785 0.64449 1.000
Cu16    Cu   0.3565 0.85337 0.38288 1.000
Cu17    Cu   0.1166 0.85222 0.12173 1.000
Cu18    Cu   0.37349 0.57494 0.18325 1.000
Cu19    Cu   0.09383 0.6217 0.38453 1.000
Cu20    Cu   0.628 0.61659 0.94523 1.000
Cu21    Cu   0.89383 0.64352 0.65942 1.000
Cu22    Cu   0.33153 0.42436 0.8479 1.000
Cu23    Cu   0.13891 0.34899 0.63715 1.000
Cu24    Cu   0.36282 0.12475 0.58766 1.000
Cu25    Cu   0.14273 0.11532 0.9552 1.000
Cu26    Cu   0.63014 0.94217 0.67395 1.000
Cu27    Cu   0.87062 0.87353 0.84849 1.000
Cu28    Cu   0.42936 0.36039 0.39279 1.000
Cu29    Cu   0.06579 0.38084 0.10186 1.000
Cu30    Cu   0.35324 0.11596 0.1205 1.000
Cu31    Cu   0.61616 0.12639 0.88475 1.000
Cu32    Cu   0.92526 0.19106 0.59868 1.000
O33     O    0.79477 0.79153 0.24847 1.000
O34     O    0.4844 0.46155 0.01985 1.000
O35     O    0.50515 0.97134 0.47843 1.000
O36     O    0.98772 0.47289 0.4935 1.000
O37     O    0.47909 0.97646 0.02509 1.000
O38     O    0.72283 0.23938 0.2527 1.000
O39     O    0.71165 0.75474 0.77152 1.000
O40     O    0.26671 0.74603 0.72639 1.000
O41     O    0.96087 0.51149 0.94593 1.000
O42     O    0.243 0.71777 0.25758 1.000
O43     O    0.07656 0.03641 0.52047 1.000
O44     O    0.26247 0.22503 0.77453 1.000
O45     O    0.98944 0.98252 0.01525 1.000
O46     O    0.2625 0.31149 0.20446 1.000
O47     O    0.71603 0.22808 0.72108 1.000
O48     O    0.53734 0.54685 0.48767 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.66'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1869 0.20462 0.37999 1.000
Cu2     Cu   0.6216 0.67 0.32615 1.000
Cu3     Cu   0.87233 0.64554 0.10017 1.000
Cu4     Cu   0.86365 0.37916 0.34067 1.000
Cu5     Cu   0.66944 0.35449 0.072 1.000
Cu6     Cu   0.90187 0.13081 0.16785 1.000
Cu7     Cu   0.6686 0.093 0.41348 1.000
Cu8     Cu   0.60837 0.86167 0.14308 1.000
Cu9     Cu   0.92111 0.86505 0.42498 1.000
Cu10    Cu   0.36808 0.83076 0.90229 1.000
Cu11    Cu   0.10663 0.80473 0.58628 1.000
Cu12    Cu   0.33049 0.6271 0.56757 1.000
Cu13    Cu   0.10595 0.62553 0.84106 1.000
Cu14    Cu   0.87201 0.3699 0.77482 1.000
Cu15    Cu   0.57553 0.37775 0.64498 1.000
Cu16    Cu   0.35606 0.85277 0.38278 1.000
Cu17    Cu   0.11601 0.85216 0.12127 1.000
Cu18    Cu   0.3737 0.57374 0.18404 1.000
Cu19    Cu   0.09279 0.62103 0.38504 1.000
Cu20    Cu   0.62821 0.617 0.94603 1.000
Cu21    Cu   0.89382 0.64385 0.65972 1.000
Cu22    Cu   0.33056 0.42484 0.84714 1.000
Cu23    Cu   0.13924 0.34871 0.63722 1.000
Cu24    Cu   0.36214 0.12531 0.58767 1.000
Cu25    Cu   0.14333 0.11546 0.95608 1.000
Cu26    Cu   0.63075 0.94271 0.67551 1.000
Cu27    Cu   0.87039 0.87352 0.84825 1.000
Cu28    Cu   0.43015 0.36017 0.39287 1.000
Cu29    Cu   0.0651 0.38066 0.10163 1.000
Cu30    Cu   0.3525 0.11651 0.12091 1.000
Cu31    Cu   0.61649 0.12683 0.88444 1.000
Cu32    Cu   0.92604 0.19149 0.59786 1.000
O33     O    0.79463 0.79176 0.24915 1.000
O34     O    0.4845 0.46106 0.02034 1.000
O35     O    0.50528 0.9711 0.47886 1.000
O36     O    0.98768 0.47288 0.49401 1.000
O37     O    0.47836 0.97618 0.02699 1.000
O38     O    0.72325 0.23955 0.25273 1.000
O39     O    0.7122 0.75439 0.77257 1.000
O40     O    0.26709 0.74556 0.72622 1.000
O41     O    0.96132 0.51231 0.94572 1.000
O42     O    0.24253 0.71636 0.25771 1.000
O43     O    0.0775 0.03666 0.52048 1.000
O44     O    0.26173 0.22566 0.77538 1.000
O45     O    0.98875 0.98185 0.01552 1.000
O46     O    0.26199 0.31263 0.20377 1.000
O47     O    0.71533 0.2279 0.71968 1.000
O48     O    0.53844 0.54674 0.48596 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.67'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18786 0.20579 0.38005 1.000
Cu2     Cu   0.6219 0.67085 0.32532 1.000
Cu3     Cu   0.87212 0.64598 0.09972 1.000
Cu4     Cu   0.86402 0.37979 0.34066 1.000
Cu5     Cu   0.66988 0.35437 0.07065 1.000
Cu6     Cu   0.90278 0.13034 0.16811 1.000
Cu7     Cu   0.66952 0.09242 0.41418 1.000
Cu8     Cu   0.60875 0.86108 0.14382 1.000
Cu9     Cu   0.92196 0.8653 0.4258 1.000
Cu10    Cu   0.36779 0.82977 0.9026 1.000
Cu11    Cu   0.10599 0.80415 0.58532 1.000
Cu12    Cu   0.32971 0.62695 0.56662 1.000
Cu13    Cu   0.10537 0.6252 0.84063 1.000
Cu14    Cu   0.87164 0.37004 0.77338 1.000
Cu15    Cu   0.5749 0.37766 0.64546 1.000
Cu16    Cu   0.35562 0.85217 0.38268 1.000
Cu17    Cu   0.11542 0.85208 0.12082 1.000
Cu18    Cu   0.37392 0.57251 0.18481 1.000
Cu19    Cu   0.09175 0.62036 0.38553 1.000
Cu20    Cu   0.62841 0.61742 0.94683 1.000
Cu21    Cu   0.89379 0.64418 0.66001 1.000
Cu22    Cu   0.3296 0.42533 0.84638 1.000
Cu23    Cu   0.13958 0.34845 0.63729 1.000
Cu24    Cu   0.36148 0.12587 0.58769 1.000
Cu25    Cu   0.14394 0.11562 0.95693 1.000
Cu26    Cu   0.63136 0.94324 0.67706 1.000
Cu27    Cu   0.87018 0.87353 0.84803 1.000
Cu28    Cu   0.43095 0.35996 0.39295 1.000
Cu29    Cu   0.06441 0.38048 0.1014 1.000
Cu30    Cu   0.35175 0.1171 0.12135 1.000
Cu31    Cu   0.6168 0.12728 0.88415 1.000
Cu32    Cu   0.92682 0.19189 0.59702 1.000
O33     O    0.79446 0.79197 0.24984 1.000
O34     O    0.4846 0.46062 0.0208 1.000
O35     O    0.50538 0.97089 0.47941 1.000
O36     O    0.98763 0.47287 0.49459 1.000
O37     O    0.47764 0.97594 0.02881 1.000
O38     O    0.72372 0.23969 0.25277 1.000
O39     O    0.71276 0.75398 0.77362 1.000
O40     O    0.26741 0.74511 0.72623 1.000
O41     O    0.96174 0.51307 0.94555 1.000
O42     O    0.24194 0.71506 0.25781 1.000
O43     O    0.07841 0.03692 0.52045 1.000
O44     O    0.26097 0.22628 0.77623 1.000
O45     O    0.98796 0.98119 0.01575 1.000
O46     O    0.26149 0.31374 0.2031 1.000
O47     O    0.71464 0.22771 0.71826 1.000
O48     O    0.53947 0.54656 0.48426 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.68'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1888 0.20696 0.38011 1.000
Cu2     Cu   0.62221 0.67168 0.3245 1.000
Cu3     Cu   0.8719 0.64643 0.09927 1.000
Cu4     Cu   0.8644 0.38043 0.34066 1.000
Cu5     Cu   0.67031 0.35424 0.0693 1.000
Cu6     Cu   0.90368 0.12985 0.16837 1.000
Cu7     Cu   0.67044 0.09184 0.41487 1.000
Cu8     Cu   0.60915 0.86049 0.14456 1.000
Cu9     Cu   0.92278 0.86558 0.4266 1.000
Cu10    Cu   0.3675 0.82877 0.9029 1.000
Cu11    Cu   0.10536 0.8036 0.58438 1.000
Cu12    Cu   0.32895 0.62677 0.56565 1.000
Cu13    Cu   0.10481 0.62489 0.84018 1.000
Cu14    Cu   0.87127 0.3702 0.77197 1.000
Cu15    Cu   0.57426 0.37759 0.64593 1.000
Cu16    Cu   0.35518 0.85156 0.38257 1.000
Cu17    Cu   0.11485 0.85197 0.12038 1.000
Cu18    Cu   0.37417 0.57126 0.18556 1.000
Cu19    Cu   0.09071 0.61966 0.38601 1.000
Cu20    Cu   0.6286 0.61785 0.94761 1.000
Cu21    Cu   0.89373 0.64451 0.66028 1.000
Cu22    Cu   0.32865 0.42581 0.84563 1.000
Cu23    Cu   0.13993 0.34821 0.63735 1.000
Cu24    Cu   0.36081 0.12643 0.58772 1.000
Cu25    Cu   0.14455 0.1158 0.95776 1.000
Cu26    Cu   0.63197 0.94375 0.67862 1.000
Cu27    Cu   0.86997 0.87355 0.84783 1.000
Cu28    Cu   0.43174 0.35975 0.39302 1.000
Cu29    Cu   0.06372 0.38029 0.10116 1.000
Cu30    Cu   0.351 0.11771 0.12181 1.000
Cu31    Cu   0.61711 0.12771 0.88387 1.000
Cu32    Cu   0.9276 0.19224 0.59615 1.000
O33     O    0.79426 0.79216 0.25053 1.000
O34     O    0.48469 0.46024 0.02122 1.000
O35     O    0.50545 0.97073 0.48007 1.000
O36     O    0.98755 0.47287 0.49526 1.000
O37     O    0.47693 0.97573 0.03053 1.000
O38     O    0.72424 0.23981 0.2528 1.000
O39     O    0.71332 0.75351 0.77466 1.000
O40     O    0.26768 0.74468 0.72641 1.000
O41     O    0.96213 0.51377 0.94541 1.000
O42     O    0.24122 0.71386 0.2579 1.000
O43     O    0.0793 0.03719 0.52038 1.000
O44     O    0.26019 0.22686 0.77707 1.000
O45     O    0.98708 0.98054 0.01596 1.000
O46     O    0.26099 0.31481 0.20246 1.000
O47     O    0.71398 0.2275 0.71681 1.000
O48     O    0.54043 0.5463 0.48259 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.69'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18974 0.20811 0.38016 1.000
Cu2     Cu   0.62253 0.67249 0.32369 1.000
Cu3     Cu   0.87169 0.64688 0.09883 1.000
Cu4     Cu   0.86478 0.38107 0.34066 1.000
Cu5     Cu   0.67075 0.35411 0.06794 1.000
Cu6     Cu   0.90458 0.12936 0.16862 1.000
Cu7     Cu   0.67138 0.09128 0.41555 1.000
Cu8     Cu   0.60957 0.85991 0.1453 1.000
Cu9     Cu   0.92359 0.86589 0.42737 1.000
Cu10    Cu   0.3672 0.82777 0.9032 1.000
Cu11    Cu   0.10476 0.80307 0.58347 1.000
Cu12    Cu   0.32822 0.62656 0.56466 1.000
Cu13    Cu   0.10429 0.62459 0.83973 1.000
Cu14    Cu   0.87089 0.3704 0.7706 1.000
Cu15    Cu   0.57362 0.37753 0.64638 1.000
Cu16    Cu   0.35474 0.85096 0.38246 1.000
Cu17    Cu   0.1143 0.85185 0.11995 1.000
Cu18    Cu   0.37444 0.56998 0.18629 1.000
Cu19    Cu   0.08967 0.61896 0.38648 1.000
Cu20    Cu   0.62878 0.61829 0.94838 1.000
Cu21    Cu   0.89365 0.64483 0.66054 1.000
Cu22    Cu   0.32771 0.4263 0.84488 1.000
Cu23    Cu   0.14029 0.34799 0.63741 1.000
Cu24    Cu   0.36016 0.12698 0.58777 1.000
Cu25    Cu   0.14515 0.11599 0.95855 1.000
Cu26    Cu   0.63258 0.94425 0.68017 1.000
Cu27    Cu   0.86977 0.87359 0.84765 1.000
Cu28    Cu   0.43254 0.35955 0.3931 1.000
Cu29    Cu   0.06303 0.38011 0.10092 1.000
Cu30    Cu   0.35025 0.11836 0.1223 1.000
Cu31    Cu   0.6174 0.12814 0.88361 1.000
Cu32    Cu   0.92837 0.19254 0.59525 1.000
O33     O    0.79404 0.79234 0.25124 1.000
O34     O    0.48477 0.45991 0.0216 1.000
O35     O    0.5055 0.97062 0.48084 1.000
O36     O    0.98744 0.47288 0.49602 1.000
O37     O    0.47623 0.97554 0.03216 1.000
O38     O    0.72481 0.23991 0.25284 1.000
O39     O    0.71388 0.75297 0.77568 1.000
O40     O    0.26788 0.74428 0.72676 1.000
O41     O    0.96247 0.51438 0.94531 1.000
O42     O    0.24039 0.71277 0.25798 1.000
O43     O    0.08015 0.03747 0.52028 1.000
O44     O    0.25938 0.22742 0.77791 1.000
O45     O    0.98612 0.97992 0.01612 1.000
O46     O    0.2605 0.31585 0.20183 1.000
O47     O    0.71335 0.22727 0.71534 1.000
O48     O    0.54132 0.54595 0.48095 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.70'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19065 0.20925 0.38021 1.000
Cu2     Cu   0.62286 0.67329 0.3229 1.000
Cu3     Cu   0.87148 0.64733 0.09839 1.000
Cu4     Cu   0.86516 0.38171 0.34067 1.000
Cu5     Cu   0.67119 0.35398 0.06659 1.000
Cu6     Cu   0.90548 0.12886 0.16886 1.000
Cu7     Cu   0.67232 0.09072 0.41623 1.000
Cu8     Cu   0.61001 0.85934 0.14604 1.000
Cu9     Cu   0.92437 0.86622 0.42813 1.000
Cu10    Cu   0.36691 0.82678 0.9035 1.000
Cu11    Cu   0.10418 0.80256 0.58259 1.000
Cu12    Cu   0.32753 0.62631 0.56365 1.000
Cu13    Cu   0.10379 0.62431 0.83926 1.000
Cu14    Cu   0.8705 0.37062 0.76925 1.000
Cu15    Cu   0.57298 0.37749 0.64682 1.000
Cu16    Cu   0.35431 0.85035 0.38233 1.000
Cu17    Cu   0.11377 0.8517 0.11955 1.000
Cu18    Cu   0.37472 0.56867 0.18699 1.000
Cu19    Cu   0.08864 0.61825 0.38693 1.000
Cu20    Cu   0.62896 0.61874 0.94914 1.000
Cu21    Cu   0.89355 0.64516 0.66079 1.000
Cu22    Cu   0.32678 0.4268 0.84414 1.000
Cu23    Cu   0.14066 0.34779 0.63746 1.000
Cu24    Cu   0.35951 0.12754 0.58783 1.000
Cu25    Cu   0.14576 0.11619 0.95932 1.000
Cu26    Cu   0.63319 0.94474 0.68171 1.000
Cu27    Cu   0.86959 0.87364 0.84749 1.000
Cu28    Cu   0.43334 0.35936 0.39318 1.000
Cu29    Cu   0.06235 0.37992 0.10067 1.000
Cu30    Cu   0.34951 0.11903 0.12282 1.000
Cu31    Cu   0.61769 0.12855 0.88337 1.000
Cu32    Cu   0.92913 0.19279 0.59432 1.000
O33     O    0.79382 0.79249 0.25194 1.000
O34     O    0.48484 0.45963 0.02194 1.000
O35     O    0.50551 0.97054 0.48172 1.000
O36     O    0.98729 0.47288 0.49687 1.000
O37     O    0.47554 0.97538 0.03369 1.000
O38     O    0.72543 0.23999 0.25288 1.000
O39     O    0.71441 0.75237 0.77669 1.000
O40     O    0.26803 0.7439 0.72727 1.000
O41     O    0.96276 0.51491 0.94526 1.000
O42     O    0.23943 0.71179 0.25803 1.000
O43     O    0.08098 0.03776 0.52014 1.000
O44     O    0.25855 0.22794 0.77873 1.000
O45     O    0.98507 0.97934 0.01624 1.000
O46     O    0.26002 0.31684 0.20124 1.000
O47     O    0.71276 0.22702 0.71384 1.000
O48     O    0.54213 0.54553 0.47934 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.71'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19156 0.21038 0.38026 1.000
Cu2     Cu   0.6232 0.67406 0.32214 1.000
Cu3     Cu   0.87127 0.64778 0.09796 1.000
Cu4     Cu   0.86554 0.38234 0.34069 1.000
Cu5     Cu   0.67163 0.35384 0.06525 1.000
Cu6     Cu   0.90638 0.12836 0.16909 1.000
Cu7     Cu   0.67326 0.09017 0.41689 1.000
Cu8     Cu   0.61046 0.85879 0.14677 1.000
Cu9     Cu   0.92513 0.86659 0.42885 1.000
Cu10    Cu   0.36662 0.82579 0.9038 1.000
Cu11    Cu   0.10363 0.80207 0.58174 1.000
Cu12    Cu   0.32686 0.62603 0.56263 1.000
Cu13    Cu   0.10333 0.62404 0.83878 1.000
Cu14    Cu   0.87011 0.37086 0.76795 1.000
Cu15    Cu   0.57233 0.37747 0.64725 1.000
Cu16    Cu   0.35389 0.84975 0.3822 1.000
Cu17    Cu   0.11325 0.85153 0.11916 1.000
Cu18    Cu   0.37502 0.56734 0.18766 1.000
Cu19    Cu   0.08761 0.61752 0.38736 1.000
Cu20    Cu   0.62912 0.61919 0.94988 1.000
Cu21    Cu   0.89343 0.64547 0.66102 1.000
Cu22    Cu   0.32587 0.4273 0.84342 1.000
Cu23    Cu   0.14103 0.3476 0.63751 1.000
Cu24    Cu   0.35887 0.12809 0.5879 1.000
Cu25    Cu   0.14635 0.11641 0.96005 1.000
Cu26    Cu   0.6338 0.94521 0.68325 1.000
Cu27    Cu   0.86942 0.8737 0.84736 1.000
Cu28    Cu   0.43413 0.35917 0.39325 1.000
Cu29    Cu   0.06168 0.37974 0.10043 1.000
Cu30    Cu   0.34877 0.11973 0.12336 1.000
Cu31    Cu   0.61796 0.12896 0.88314 1.000
Cu32    Cu   0.92989 0.19299 0.59337 1.000
O33     O    0.79361 0.79263 0.25265 1.000
O34     O    0.48491 0.45941 0.02222 1.000
O35     O    0.50548 0.9705 0.48271 1.000
O36     O    0.98711 0.47287 0.49782 1.000
O37     O    0.47487 0.97524 0.03511 1.000
O38     O    0.72609 0.24004 0.25291 1.000
O39     O    0.71493 0.7517 0.77766 1.000
O40     O    0.2681 0.74353 0.72792 1.000
O41     O    0.96299 0.51536 0.94524 1.000
O42     O    0.23835 0.71092 0.25807 1.000
O43     O    0.08179 0.03806 0.51996 1.000
O44     O    0.25771 0.22841 0.77956 1.000
O45     O    0.98396 0.9788 0.0163 1.000
O46     O    0.25954 0.3178 0.20066 1.000
O47     O    0.71221 0.22675 0.71234 1.000
O48     O    0.54286 0.54503 0.47778 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.72'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19244 0.21149 0.3803 1.000
Cu2     Cu   0.62355 0.67481 0.3214 1.000
Cu3     Cu   0.87106 0.64824 0.09753 1.000
Cu4     Cu   0.86593 0.38298 0.34071 1.000
Cu5     Cu   0.67208 0.3537 0.06391 1.000
Cu6     Cu   0.90726 0.12785 0.16932 1.000
Cu7     Cu   0.67421 0.08963 0.41754 1.000
Cu8     Cu   0.61093 0.85825 0.14749 1.000
Cu9     Cu   0.92585 0.86698 0.42955 1.000
Cu10    Cu   0.36633 0.82481 0.9041 1.000
Cu11    Cu   0.10311 0.8016 0.58092 1.000
Cu12    Cu   0.32623 0.62572 0.5616 1.000
Cu13    Cu   0.1029 0.6238 0.83829 1.000
Cu14    Cu   0.8697 0.37114 0.76668 1.000
Cu15    Cu   0.57167 0.37747 0.64766 1.000
Cu16    Cu   0.35347 0.84915 0.38207 1.000
Cu17    Cu   0.11275 0.85134 0.11879 1.000
Cu18    Cu   0.37534 0.56599 0.18832 1.000
Cu19    Cu   0.08659 0.61679 0.38777 1.000
Cu20    Cu   0.62927 0.61966 0.95061 1.000
Cu21    Cu   0.89328 0.64579 0.66123 1.000
Cu22    Cu   0.32497 0.4278 0.8427 1.000
Cu23    Cu   0.14142 0.34743 0.63755 1.000
Cu24    Cu   0.35823 0.12863 0.58798 1.000
Cu25    Cu   0.14694 0.11663 0.96075 1.000
Cu26    Cu   0.6344 0.94567 0.68477 1.000
Cu27    Cu   0.86926 0.87379 0.84725 1.000
Cu28    Cu   0.43493 0.35899 0.39332 1.000
Cu29    Cu   0.061 0.37956 0.10018 1.000
Cu30    Cu   0.34804 0.12046 0.12393 1.000
Cu31    Cu   0.61822 0.12937 0.88293 1.000
Cu32    Cu   0.93063 0.19315 0.59238 1.000
O33     O    0.79341 0.79275 0.25335 1.000
O34     O    0.48497 0.45925 0.02246 1.000
O35     O    0.50542 0.9705 0.48379 1.000
O36     O    0.98689 0.47286 0.49886 1.000
O37     O    0.47421 0.9751 0.03644 1.000
O38     O    0.72681 0.24007 0.25295 1.000
O39     O    0.71542 0.75096 0.77861 1.000
O40     O    0.26812 0.74318 0.72871 1.000
O41     O    0.96316 0.51571 0.94527 1.000
O42     O    0.23717 0.71016 0.25808 1.000
O43     O    0.08256 0.03837 0.51975 1.000
O44     O    0.25686 0.22884 0.78037 1.000
O45     O    0.98279 0.97831 0.01632 1.000
O46     O    0.25908 0.31871 0.20011 1.000
O47     O    0.7117 0.22645 0.71082 1.000
O48     O    0.54352 0.54445 0.47627 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.73'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19331 0.21259 0.38034 1.000
Cu2     Cu   0.6239 0.67553 0.32069 1.000
Cu3     Cu   0.87086 0.6487 0.09712 1.000
Cu4     Cu   0.86631 0.38361 0.34074 1.000
Cu5     Cu   0.67252 0.35355 0.06258 1.000
Cu6     Cu   0.90814 0.12733 0.16954 1.000
Cu7     Cu   0.67516 0.08909 0.41818 1.000
Cu8     Cu   0.6114 0.85774 0.1482 1.000
Cu9     Cu   0.92654 0.86741 0.43021 1.000
Cu10    Cu   0.36605 0.82383 0.9044 1.000
Cu11    Cu   0.10264 0.80116 0.58015 1.000
Cu12    Cu   0.32563 0.62538 0.56056 1.000
Cu13    Cu   0.1025 0.62357 0.83779 1.000
Cu14    Cu   0.86929 0.37144 0.76546 1.000
Cu15    Cu   0.57101 0.37748 0.64806 1.000
Cu16    Cu   0.35306 0.84855 0.38193 1.000
Cu17    Cu   0.11228 0.85112 0.11843 1.000
Cu18    Cu   0.37567 0.56463 0.18895 1.000
Cu19    Cu   0.08558 0.61605 0.38815 1.000
Cu20    Cu   0.62941 0.62012 0.95133 1.000
Cu21    Cu   0.8931 0.6461 0.66143 1.000
Cu22    Cu   0.32409 0.42831 0.842 1.000
Cu23    Cu   0.1418 0.34729 0.63759 1.000
Cu24    Cu   0.35761 0.12917 0.58808 1.000
Cu25    Cu   0.14751 0.11685 0.96141 1.000
Cu26    Cu   0.635 0.9461 0.68628 1.000
Cu27    Cu   0.86912 0.87388 0.84716 1.000
Cu28    Cu   0.43573 0.35882 0.3934 1.000
Cu29    Cu   0.06033 0.37938 0.09993 1.000
Cu30    Cu   0.34732 0.12122 0.12453 1.000
Cu31    Cu   0.61848 0.12976 0.88275 1.000
Cu32    Cu   0.93137 0.19325 0.59137 1.000
O33     O    0.79324 0.79286 0.25406 1.000
O34     O    0.48502 0.45914 0.02264 1.000
O35     O    0.50531 0.97054 0.48496 1.000
O36     O    0.98663 0.47282 0.5 1.000
O37     O    0.47356 0.97498 0.03766 1.000
O38     O    0.72758 0.24008 0.25298 1.000
O39     O    0.71588 0.75016 0.77952 1.000
O40     O    0.26806 0.74283 0.72961 1.000
O41     O    0.96325 0.51596 0.94535 1.000
O42     O    0.23589 0.7095 0.25806 1.000
O43     O    0.08331 0.03868 0.51949 1.000
O44     O    0.25599 0.22921 0.78117 1.000
O45     O    0.98157 0.97788 0.01627 1.000
O46     O    0.25861 0.31959 0.19959 1.000
O47     O    0.71124 0.22612 0.7093 1.000
O48     O    0.5441 0.5438 0.4748 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.74'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19416 0.21367 0.38037 1.000
Cu2     Cu   0.62426 0.67621 0.32001 1.000
Cu3     Cu   0.87066 0.64916 0.09671 1.000
Cu4     Cu   0.8667 0.38425 0.34077 1.000
Cu5     Cu   0.67297 0.3534 0.06125 1.000
Cu6     Cu   0.90901 0.12681 0.16975 1.000
Cu7     Cu   0.67612 0.08857 0.41881 1.000
Cu8     Cu   0.61188 0.85726 0.14888 1.000
Cu9     Cu   0.92718 0.86786 0.43083 1.000
Cu10    Cu   0.36577 0.82287 0.9047 1.000
Cu11    Cu   0.10221 0.80073 0.57942 1.000
Cu12    Cu   0.32506 0.62501 0.55951 1.000
Cu13    Cu   0.10215 0.62336 0.83727 1.000
Cu14    Cu   0.86886 0.37176 0.76426 1.000
Cu15    Cu   0.57034 0.37752 0.64845 1.000
Cu16    Cu   0.35265 0.84796 0.38178 1.000
Cu17    Cu   0.11182 0.85088 0.11809 1.000
Cu18    Cu   0.37602 0.56325 0.18956 1.000
Cu19    Cu   0.08458 0.61531 0.38851 1.000
Cu20    Cu   0.62953 0.6206 0.95203 1.000
Cu21    Cu   0.8929 0.6464 0.66161 1.000
Cu22    Cu   0.32322 0.42882 0.84132 1.000
Cu23    Cu   0.1422 0.34717 0.63762 1.000
Cu24    Cu   0.357 0.12971 0.5882 1.000
Cu25    Cu   0.14806 0.11709 0.96205 1.000
Cu26    Cu   0.63559 0.94652 0.68777 1.000
Cu27    Cu   0.869 0.874 0.8471 1.000
Cu28    Cu   0.43653 0.35865 0.39347 1.000
Cu29    Cu   0.05967 0.37919 0.09967 1.000
Cu30    Cu   0.34661 0.12199 0.12515 1.000
Cu31    Cu   0.61872 0.13015 0.88258 1.000
Cu32    Cu   0.93209 0.19331 0.59034 1.000
O33     O    0.7931 0.79296 0.25476 1.000
O34     O    0.48508 0.45909 0.02276 1.000
O35     O    0.50517 0.97061 0.48623 1.000
O36     O    0.98632 0.47277 0.50124 1.000
O37     O    0.47293 0.97486 0.03878 1.000
O38     O    0.72839 0.24007 0.253 1.000
O39     O    0.7163 0.7493 0.7804 1.000
O40     O    0.26793 0.74248 0.73062 1.000
O41     O    0.96328 0.51611 0.94548 1.000
O42     O    0.23451 0.70894 0.25801 1.000
O43     O    0.08403 0.03899 0.51921 1.000
O44     O    0.25512 0.22953 0.78197 1.000
O45     O    0.98031 0.9775 0.01617 1.000
O46     O    0.25816 0.32042 0.19909 1.000
O47     O    0.71083 0.22577 0.70778 1.000
O48     O    0.5446 0.54308 0.47338 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.75'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.195 0.21474 0.38039 1.000
Cu2     Cu   0.62462 0.67686 0.31936 1.000
Cu3     Cu   0.87046 0.64963 0.09631 1.000
Cu4     Cu   0.86709 0.38487 0.34081 1.000
Cu5     Cu   0.67342 0.35324 0.05994 1.000
Cu6     Cu   0.90987 0.12629 0.16997 1.000
Cu7     Cu   0.67707 0.08805 0.41942 1.000
Cu8     Cu   0.61237 0.8568 0.14955 1.000
Cu9     Cu   0.92779 0.86836 0.43141 1.000
Cu10    Cu   0.3655 0.82192 0.90502 1.000
Cu11    Cu   0.10182 0.80032 0.57874 1.000
Cu12    Cu   0.32452 0.62462 0.55845 1.000
Cu13    Cu   0.10183 0.62317 0.83675 1.000
Cu14    Cu   0.86842 0.37211 0.76311 1.000
Cu15    Cu   0.56967 0.37758 0.64882 1.000
Cu16    Cu   0.35226 0.84738 0.38163 1.000
Cu17    Cu   0.11138 0.85062 0.11778 1.000
Cu18    Cu   0.37637 0.56186 0.19014 1.000
Cu19    Cu   0.08359 0.61456 0.38885 1.000
Cu20    Cu   0.62964 0.62107 0.95272 1.000
Cu21    Cu   0.89267 0.6467 0.66178 1.000
Cu22    Cu   0.32238 0.42934 0.84064 1.000
Cu23    Cu   0.14259 0.34707 0.63764 1.000
Cu24    Cu   0.3564 0.13024 0.58832 1.000
Cu25    Cu   0.1486 0.11733 0.96265 1.000
Cu26    Cu   0.63618 0.94692 0.68925 1.000
Cu27    Cu   0.86888 0.87413 0.84707 1.000
Cu28    Cu   0.43733 0.35849 0.39354 1.000
Cu29    Cu   0.05901 0.37902 0.09942 1.000
Cu30    Cu   0.34591 0.12279 0.12581 1.000
Cu31    Cu   0.61894 0.13054 0.88243 1.000
Cu32    Cu   0.93281 0.19331 0.58927 1.000
O33     O    0.79302 0.79306 0.25546 1.000
O34     O    0.48513 0.45909 0.02283 1.000
O35     O    0.50498 0.97072 0.48759 1.000
O36     O    0.98595 0.4727 0.50258 1.000
O37     O    0.4723 0.97474 0.03981 1.000
O38     O    0.72925 0.24004 0.25302 1.000
O39     O    0.71669 0.74837 0.78123 1.000
O40     O    0.26773 0.74213 0.73171 1.000
O41     O    0.96322 0.51616 0.94565 1.000
O42     O    0.23305 0.70847 0.25793 1.000
O43     O    0.08473 0.0393 0.51889 1.000
O44     O    0.25425 0.22979 0.78275 1.000
O45     O    0.97901 0.97717 0.01601 1.000
O46     O    0.25771 0.32122 0.19861 1.000
O47     O    0.71047 0.22539 0.70625 1.000
O48     O    0.54503 0.5423 0.47202 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.76'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19581 0.21579 0.38041 1.000
Cu2     Cu   0.62497 0.67746 0.31876 1.000
Cu3     Cu   0.87027 0.65009 0.09592 1.000
Cu4     Cu   0.86747 0.3855 0.34085 1.000
Cu5     Cu   0.67388 0.35307 0.05864 1.000
Cu6     Cu   0.91072 0.12577 0.17017 1.000
Cu7     Cu   0.67803 0.08754 0.42002 1.000
Cu8     Cu   0.61286 0.85639 0.15019 1.000
Cu9     Cu   0.92835 0.86888 0.43195 1.000
Cu10    Cu   0.36523 0.82098 0.90534 1.000
Cu11    Cu   0.10149 0.79993 0.57811 1.000
Cu12    Cu   0.32401 0.6242 0.55739 1.000
Cu13    Cu   0.10155 0.623 0.83622 1.000
Cu14    Cu   0.86798 0.37249 0.76199 1.000
Cu15    Cu   0.56898 0.37765 0.64917 1.000
Cu16    Cu   0.35187 0.8468 0.38148 1.000
Cu17    Cu   0.11097 0.85033 0.11747 1.000
Cu18    Cu   0.37673 0.56046 0.19071 1.000
Cu19    Cu   0.08261 0.61381 0.38915 1.000
Cu20    Cu   0.62974 0.62155 0.95339 1.000
Cu21    Cu   0.89241 0.64699 0.66193 1.000
Cu22    Cu   0.32156 0.42987 0.83998 1.000
Cu23    Cu   0.143 0.34699 0.63765 1.000
Cu24    Cu   0.35581 0.13076 0.58847 1.000
Cu25    Cu   0.14912 0.11757 0.96322 1.000
Cu26    Cu   0.63676 0.9473 0.69071 1.000
Cu27    Cu   0.86879 0.87428 0.84705 1.000
Cu28    Cu   0.43813 0.35833 0.39362 1.000
Cu29    Cu   0.05835 0.37884 0.09916 1.000
Cu30    Cu   0.34523 0.12362 0.12648 1.000
Cu31    Cu   0.61916 0.13092 0.88231 1.000
Cu32    Cu   0.93351 0.19327 0.58818 1.000
O33     O    0.793 0.79314 0.25615 1.000
O34     O    0.48518 0.45915 0.02284 1.000
O35     O    0.50475 0.97087 0.48902 1.000
O36     O    0.98554 0.47261 0.50403 1.000
O37     O    0.4717 0.97462 0.04074 1.000
O38     O    0.73016 0.23998 0.25303 1.000
O39     O    0.71703 0.74738 0.78201 1.000
O40     O    0.26746 0.74176 0.73288 1.000
O41     O    0.96309 0.51611 0.94586 1.000
O42     O    0.23151 0.70809 0.25782 1.000
O43     O    0.0854 0.03962 0.51853 1.000
O44     O    0.25337 0.22998 0.78352 1.000
O45     O    0.9777 0.97691 0.01579 1.000
O46     O    0.25726 0.32198 0.19815 1.000
O47     O    0.71016 0.22498 0.70472 1.000
O48     O    0.5454 0.54145 0.4707 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.77'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19661 0.21683 0.38043 1.000
Cu2     Cu   0.62533 0.67802 0.31819 1.000
Cu3     Cu   0.87007 0.65057 0.09555 1.000
Cu4     Cu   0.86786 0.38612 0.3409 1.000
Cu5     Cu   0.67434 0.3529 0.05735 1.000
Cu6     Cu   0.91156 0.12525 0.17037 1.000
Cu7     Cu   0.67898 0.08703 0.42061 1.000
Cu8     Cu   0.61336 0.856 0.1508 1.000
Cu9     Cu   0.92886 0.86944 0.43245 1.000
Cu10    Cu   0.36497 0.82005 0.90567 1.000
Cu11    Cu   0.10122 0.79955 0.57753 1.000
Cu12    Cu   0.32353 0.62375 0.55633 1.000
Cu13    Cu   0.10131 0.62285 0.83567 1.000
Cu14    Cu   0.86752 0.37289 0.76091 1.000
Cu15    Cu   0.56829 0.37775 0.64951 1.000
Cu16    Cu   0.3515 0.84622 0.38132 1.000
Cu17    Cu   0.11057 0.85002 0.11719 1.000
Cu18    Cu   0.37709 0.55905 0.19127 1.000
Cu19    Cu   0.08164 0.61305 0.38943 1.000
Cu20    Cu   0.62982 0.62203 0.95406 1.000
Cu21    Cu   0.89213 0.64728 0.66206 1.000
Cu22    Cu   0.32075 0.43041 0.83933 1.000
Cu23    Cu   0.1434 0.34693 0.63766 1.000
Cu24    Cu   0.35523 0.13127 0.58862 1.000
Cu25    Cu   0.14961 0.11781 0.96376 1.000
Cu26    Cu   0.63734 0.94766 0.69215 1.000
Cu27    Cu   0.86871 0.87445 0.84707 1.000
Cu28    Cu   0.43894 0.35818 0.39369 1.000
Cu29    Cu   0.0577 0.37866 0.09889 1.000
Cu30    Cu   0.34457 0.12446 0.12719 1.000
Cu31    Cu   0.61937 0.1313 0.8822 1.000
Cu32    Cu   0.93421 0.19318 0.58707 1.000
O33     O    0.79305 0.79323 0.25683 1.000
O34     O    0.48523 0.45926 0.02278 1.000
O35     O    0.50447 0.97104 0.49053 1.000
O36     O    0.98508 0.47249 0.50557 1.000
O37     O    0.47111 0.9745 0.04158 1.000
O38     O    0.73112 0.23991 0.25304 1.000
O39     O    0.71734 0.74633 0.78275 1.000
O40     O    0.26712 0.74136 0.7341 1.000
O41     O    0.96289 0.51595 0.94611 1.000
O42     O    0.22991 0.70779 0.25767 1.000
O43     O    0.08605 0.03993 0.51815 1.000
O44     O    0.25249 0.23011 0.78429 1.000
O45     O    0.97637 0.97671 0.01552 1.000
O46     O    0.25682 0.3227 0.19772 1.000
O47     O    0.70991 0.22453 0.7032 1.000
O48     O    0.54569 0.54056 0.46944 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.78'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19739 0.21786 0.38044 1.000
Cu2     Cu   0.62568 0.67853 0.31767 1.000
Cu3     Cu   0.86989 0.65104 0.09518 1.000
Cu4     Cu   0.86824 0.38673 0.34095 1.000
Cu5     Cu   0.6748 0.35272 0.05607 1.000
Cu6     Cu   0.91239 0.12472 0.17057 1.000
Cu7     Cu   0.67994 0.08653 0.42119 1.000
Cu8     Cu   0.61385 0.85567 0.15138 1.000
Cu9     Cu   0.92933 0.87004 0.4329 1.000
Cu10    Cu   0.36473 0.81914 0.90601 1.000
Cu11    Cu   0.101 0.79919 0.57701 1.000
Cu12    Cu   0.32308 0.62327 0.55526 1.000
Cu13    Cu   0.1011 0.62272 0.83512 1.000
Cu14    Cu   0.86706 0.37331 0.75987 1.000
Cu15    Cu   0.56759 0.37786 0.64984 1.000
Cu16    Cu   0.35113 0.84565 0.38116 1.000
Cu17    Cu   0.11018 0.8497 0.11692 1.000
Cu18    Cu   0.37746 0.55763 0.1918 1.000
Cu19    Cu   0.08068 0.61229 0.38968 1.000
Cu20    Cu   0.62988 0.62252 0.95471 1.000
Cu21    Cu   0.89182 0.64756 0.66218 1.000
Cu22    Cu   0.31997 0.43096 0.8387 1.000
Cu23    Cu   0.14381 0.3469 0.63766 1.000
Cu24    Cu   0.35466 0.13178 0.5888 1.000
Cu25    Cu   0.15008 0.11806 0.96426 1.000
Cu26    Cu   0.63792 0.948 0.69358 1.000
Cu27    Cu   0.86864 0.87463 0.8471 1.000
Cu28    Cu   0.43974 0.35802 0.39376 1.000
Cu29    Cu   0.05705 0.37848 0.09863 1.000
Cu30    Cu   0.34392 0.12533 0.12792 1.000
Cu31    Cu   0.61957 0.13168 0.88212 1.000
Cu32    Cu   0.93489 0.19304 0.58592 1.000
O33     O    0.79317 0.79332 0.25751 1.000
O34     O    0.48529 0.45942 0.02266 1.000
O35     O    0.50416 0.97126 0.49211 1.000
O36     O    0.98455 0.47235 0.50722 1.000
O37     O    0.47053 0.97437 0.04234 1.000
O38     O    0.73212 0.23982 0.25303 1.000
O39     O    0.7176 0.74523 0.78344 1.000
O40     O    0.2667 0.74094 0.73535 1.000
O41     O    0.96261 0.51571 0.94639 1.000
O42     O    0.22824 0.70757 0.25749 1.000
O43     O    0.08668 0.04024 0.51772 1.000
O44     O    0.25161 0.23017 0.78504 1.000
O45     O    0.97505 0.97656 0.01519 1.000
O46     O    0.25638 0.32339 0.1973 1.000
O47     O    0.70971 0.22406 0.70168 1.000
O48     O    0.54592 0.53962 0.46823 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.79'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19815 0.21887 0.38044 1.000
Cu2     Cu   0.62602 0.67899 0.31719 1.000
Cu3     Cu   0.86971 0.65152 0.09483 1.000
Cu4     Cu   0.86862 0.38734 0.341 1.000
Cu5     Cu   0.67527 0.35253 0.0548 1.000
Cu6     Cu   0.91322 0.12419 0.17077 1.000
Cu7     Cu   0.6809 0.08604 0.42176 1.000
Cu8     Cu   0.61434 0.85538 0.15193 1.000
Cu9     Cu   0.92974 0.87068 0.4333 1.000
Cu10    Cu   0.36449 0.81824 0.90637 1.000
Cu11    Cu   0.10084 0.79885 0.57654 1.000
Cu12    Cu   0.32265 0.62278 0.5542 1.000
Cu13    Cu   0.10093 0.6226 0.83457 1.000
Cu14    Cu   0.86658 0.37375 0.75886 1.000
Cu15    Cu   0.56688 0.378 0.65016 1.000
Cu16    Cu   0.35078 0.84509 0.38099 1.000
Cu17    Cu   0.10981 0.84935 0.11666 1.000
Cu18    Cu   0.37784 0.55621 0.19233 1.000
Cu19    Cu   0.07973 0.61152 0.38991 1.000
Cu20    Cu   0.62993 0.62301 0.95534 1.000
Cu21    Cu   0.89148 0.64784 0.66228 1.000
Cu22    Cu   0.3192 0.43152 0.83808 1.000
Cu23    Cu   0.14422 0.34689 0.63765 1.000
Cu24    Cu   0.3541 0.13228 0.58899 1.000
Cu25    Cu   0.15052 0.11831 0.96473 1.000
Cu26    Cu   0.63849 0.94832 0.69499 1.000
Cu27    Cu   0.86859 0.87483 0.84716 1.000
Cu28    Cu   0.44055 0.35787 0.39383 1.000
Cu29    Cu   0.05641 0.37831 0.09836 1.000
Cu30    Cu   0.3433 0.12621 0.12868 1.000
Cu31    Cu   0.61975 0.13206 0.88205 1.000
Cu32    Cu   0.93557 0.19286 0.58475 1.000
O33     O    0.79339 0.79341 0.25818 1.000
O34     O    0.48536 0.45962 0.02247 1.000
O35     O    0.50379 0.9715 0.49377 1.000
O36     O    0.98398 0.4722 0.50896 1.000
O37     O    0.46996 0.97424 0.04301 1.000
O38     O    0.73317 0.23971 0.25301 1.000
O39     O    0.71782 0.74409 0.78408 1.000
O40     O    0.26622 0.74048 0.73663 1.000
O41     O    0.96225 0.51537 0.94671 1.000
O42     O    0.22653 0.70741 0.25726 1.000
O43     O    0.08729 0.04054 0.51727 1.000
O44     O    0.25074 0.23017 0.78579 1.000
O45     O    0.97373 0.97648 0.01481 1.000
O46     O    0.25594 0.32405 0.19691 1.000
O47     O    0.70957 0.22355 0.70017 1.000
O48     O    0.5461 0.53864 0.46707 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.80'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19889 0.21987 0.38044 1.000
Cu2     Cu   0.62636 0.67939 0.31677 1.000
Cu3     Cu   0.86953 0.65201 0.09449 1.000
Cu4     Cu   0.86901 0.38795 0.34107 1.000
Cu5     Cu   0.67574 0.35233 0.05353 1.000
Cu6     Cu   0.91403 0.12367 0.17096 1.000
Cu7     Cu   0.68186 0.08555 0.42233 1.000
Cu8     Cu   0.61482 0.85514 0.15244 1.000
Cu9     Cu   0.9301 0.87136 0.43365 1.000
Cu10    Cu   0.36426 0.81736 0.90674 1.000
Cu11    Cu   0.10074 0.79851 0.57613 1.000
Cu12    Cu   0.32224 0.62226 0.55313 1.000
Cu13    Cu   0.10079 0.6225 0.834 1.000
Cu14    Cu   0.86608 0.37421 0.75787 1.000
Cu15    Cu   0.56617 0.37815 0.65046 1.000
Cu16    Cu   0.35043 0.84454 0.38082 1.000
Cu17    Cu   0.10946 0.84899 0.11642 1.000
Cu18    Cu   0.37821 0.55478 0.19284 1.000
Cu19    Cu   0.0788 0.61074 0.3901 1.000
Cu20    Cu   0.62996 0.6235 0.95597 1.000
Cu21    Cu   0.89111 0.64812 0.66237 1.000
Cu22    Cu   0.31846 0.43208 0.83748 1.000
Cu23    Cu   0.14464 0.3469 0.63764 1.000
Cu24    Cu   0.35355 0.13278 0.58919 1.000
Cu25    Cu   0.15094 0.11855 0.96517 1.000
Cu26    Cu   0.63906 0.94861 0.69638 1.000
Cu27    Cu   0.86856 0.87504 0.84724 1.000
Cu28    Cu   0.44135 0.35772 0.39391 1.000
Cu29    Cu   0.05576 0.37813 0.09809 1.000
Cu30    Cu   0.3427 0.12711 0.12947 1.000
Cu31    Cu   0.61993 0.13243 0.88201 1.000
Cu32    Cu   0.93623 0.19263 0.58356 1.000
O33     O    0.7937 0.79351 0.25885 1.000
O34     O    0.48544 0.45988 0.02222 1.000
O35     O    0.50339 0.97178 0.49548 1.000
O36     O    0.98334 0.47202 0.5108 1.000
O37     O    0.46941 0.9741 0.0436 1.000
O38     O    0.73426 0.23958 0.25298 1.000
O39     O    0.71801 0.7429 0.78466 1.000
O40     O    0.26567 0.73999 0.73791 1.000
O41     O    0.96183 0.51494 0.94705 1.000
O42     O    0.22477 0.70732 0.25699 1.000
O43     O    0.08789 0.04084 0.51678 1.000
O44     O    0.24987 0.2301 0.78653 1.000
O45     O    0.97244 0.97644 0.01438 1.000
O46     O    0.2555 0.32469 0.19653 1.000
O47     O    0.70949 0.22302 0.69866 1.000
O48     O    0.54621 0.53763 0.46597 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.81'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19962 0.22086 0.38043 1.000
Cu2     Cu   0.62669 0.67973 0.31639 1.000
Cu3     Cu   0.86936 0.6525 0.09416 1.000
Cu4     Cu   0.86939 0.38856 0.34113 1.000
Cu5     Cu   0.67622 0.35213 0.05228 1.000
Cu6     Cu   0.91483 0.12314 0.17115 1.000
Cu7     Cu   0.68282 0.08506 0.42288 1.000
Cu8     Cu   0.6153 0.85495 0.15291 1.000
Cu9     Cu   0.93041 0.87209 0.43396 1.000
Cu10    Cu   0.36404 0.81649 0.90713 1.000
Cu11    Cu   0.10071 0.79819 0.57579 1.000
Cu12    Cu   0.32187 0.62171 0.55207 1.000
Cu13    Cu   0.10067 0.62242 0.83344 1.000
Cu14    Cu   0.86558 0.37469 0.75692 1.000
Cu15    Cu   0.56544 0.37832 0.65076 1.000
Cu16    Cu   0.3501 0.84399 0.38065 1.000
Cu17    Cu   0.10911 0.8486 0.11619 1.000
Cu18    Cu   0.37858 0.55334 0.19334 1.000
Cu19    Cu   0.07787 0.60996 0.39027 1.000
Cu20    Cu   0.62997 0.62399 0.95658 1.000
Cu21    Cu   0.89072 0.64839 0.66244 1.000
Cu22    Cu   0.31773 0.43266 0.83689 1.000
Cu23    Cu   0.14506 0.34694 0.63762 1.000
Cu24    Cu   0.35302 0.13326 0.58941 1.000
Cu25    Cu   0.15133 0.1188 0.96558 1.000
Cu26    Cu   0.63962 0.94888 0.69776 1.000
Cu27    Cu   0.86853 0.87527 0.84734 1.000
Cu28    Cu   0.44216 0.35757 0.39398 1.000
Cu29    Cu   0.05512 0.37796 0.09782 1.000
Cu30    Cu   0.34212 0.12803 0.13029 1.000
Cu31    Cu   0.62009 0.13281 0.88198 1.000
Cu32    Cu   0.93688 0.19236 0.58233 1.000
O33     O    0.79412 0.79362 0.25951 1.000
O34     O    0.48553 0.46017 0.0219 1.000
O35     O    0.50294 0.97209 0.49726 1.000
O36     O    0.98265 0.47182 0.51274 1.000
O37     O    0.46886 0.97395 0.04412 1.000
O38     O    0.73539 0.23943 0.25294 1.000
O39     O    0.71816 0.74167 0.7852 1.000
O40     O    0.26506 0.73945 0.73918 1.000
O41     O    0.96133 0.51442 0.94741 1.000
O42     O    0.22297 0.70728 0.25668 1.000
O43     O    0.08847 0.04112 0.51625 1.000
O44     O    0.249 0.22997 0.78726 1.000
O45     O    0.97117 0.97646 0.01391 1.000
O46     O    0.25506 0.32529 0.19617 1.000
O47     O    0.70945 0.22245 0.69716 1.000
O48     O    0.54628 0.53659 0.46491 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.82'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20033 0.22184 0.38041 1.000
Cu2     Cu   0.62702 0.68001 0.31607 1.000
Cu3     Cu   0.86919 0.65299 0.09384 1.000
Cu4     Cu   0.86978 0.38916 0.3412 1.000
Cu5     Cu   0.6767 0.35193 0.05104 1.000
Cu6     Cu   0.91562 0.12261 0.17134 1.000
Cu7     Cu   0.68378 0.08458 0.42342 1.000
Cu8     Cu   0.61578 0.85482 0.15334 1.000
Cu9     Cu   0.93066 0.87286 0.43422 1.000
Cu10    Cu   0.36383 0.81564 0.90754 1.000
Cu11    Cu   0.10074 0.79787 0.5755 1.000
Cu12    Cu   0.32151 0.62114 0.55101 1.000
Cu13    Cu   0.10059 0.62235 0.83287 1.000
Cu14    Cu   0.86506 0.37519 0.756 1.000
Cu15    Cu   0.5647 0.3785 0.65104 1.000
Cu16    Cu   0.34977 0.84345 0.38048 1.000
Cu17    Cu   0.10878 0.8482 0.11597 1.000
Cu18    Cu   0.37896 0.5519 0.19383 1.000
Cu19    Cu   0.07694 0.60917 0.39041 1.000
Cu20    Cu   0.62996 0.62448 0.95718 1.000
Cu21    Cu   0.89029 0.64865 0.66249 1.000
Cu22    Cu   0.31703 0.43325 0.83631 1.000
Cu23    Cu   0.14548 0.347 0.63759 1.000
Cu24    Cu   0.3525 0.13374 0.58965 1.000
Cu25    Cu   0.15169 0.11904 0.96596 1.000
Cu26    Cu   0.64018 0.94913 0.69911 1.000
Cu27    Cu   0.86851 0.87551 0.84746 1.000
Cu28    Cu   0.44297 0.35741 0.39405 1.000
Cu29    Cu   0.05449 0.37778 0.09754 1.000
Cu30    Cu   0.34157 0.12897 0.13114 1.000
Cu31    Cu   0.62024 0.1332 0.88198 1.000
Cu32    Cu   0.93752 0.19204 0.58108 1.000
O33     O    0.79464 0.79374 0.26016 1.000
O34     O    0.48564 0.46051 0.02151 1.000
O35     O    0.50245 0.97244 0.49909 1.000
O36     O    0.9819 0.47161 0.51476 1.000
O37     O    0.46832 0.9738 0.04457 1.000
O38     O    0.73658 0.23927 0.25289 1.000
O39     O    0.71828 0.7404 0.78568 1.000
O40     O    0.26438 0.73886 0.74044 1.000
O41     O    0.96077 0.51383 0.94779 1.000
O42     O    0.22115 0.70729 0.25633 1.000
O43     O    0.08903 0.04139 0.51569 1.000
O44     O    0.24815 0.22978 0.78799 1.000
O45     O    0.96994 0.97653 0.0134 1.000
O46     O    0.25461 0.32588 0.19582 1.000
O47     O    0.70947 0.22185 0.69567 1.000
O48     O    0.54631 0.53554 0.46391 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.83'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20102 0.22281 0.38039 1.000
Cu2     Cu   0.62733 0.68022 0.31581 1.000
Cu3     Cu   0.86903 0.65349 0.09354 1.000
Cu4     Cu   0.87016 0.38976 0.34128 1.000
Cu5     Cu   0.67719 0.35171 0.0498 1.000
Cu6     Cu   0.91641 0.12208 0.17153 1.000
Cu7     Cu   0.68473 0.0841 0.42396 1.000
Cu8     Cu   0.61625 0.85474 0.15372 1.000
Cu9     Cu   0.93085 0.87368 0.43442 1.000
Cu10    Cu   0.36364 0.81481 0.90797 1.000
Cu11    Cu   0.10085 0.79757 0.57527 1.000
Cu12    Cu   0.32118 0.62055 0.54994 1.000
Cu13    Cu   0.10053 0.62229 0.83231 1.000
Cu14    Cu   0.86452 0.37571 0.7551 1.000
Cu15    Cu   0.56395 0.37871 0.65132 1.000
Cu16    Cu   0.34946 0.84291 0.3803 1.000
Cu17    Cu   0.10845 0.84779 0.11575 1.000
Cu18    Cu   0.37933 0.55045 0.19431 1.000
Cu19    Cu   0.07603 0.60837 0.39053 1.000
Cu20    Cu   0.62994 0.62498 0.95778 1.000
Cu21    Cu   0.88983 0.64892 0.66253 1.000
Cu22    Cu   0.31634 0.43385 0.83574 1.000
Cu23    Cu   0.14591 0.34708 0.63755 1.000
Cu24    Cu   0.35198 0.13421 0.58991 1.000
Cu25    Cu   0.15202 0.11929 0.96631 1.000
Cu26    Cu   0.64074 0.94936 0.70046 1.000
Cu27    Cu   0.86851 0.87576 0.84761 1.000
Cu28    Cu   0.44379 0.35725 0.39412 1.000
Cu29    Cu   0.05385 0.37761 0.09727 1.000
Cu30    Cu   0.34105 0.12992 0.13201 1.000
Cu31    Cu   0.62039 0.13358 0.882 1.000
Cu32    Cu   0.93815 0.19167 0.5798 1.000
O33     O    0.79528 0.79387 0.26081 1.000
O34     O    0.48576 0.46089 0.02105 1.000
O35     O    0.50192 0.97281 0.50097 1.000
O36     O    0.9811 0.47139 0.51688 1.000
O37     O    0.4678 0.97365 0.04496 1.000
O38     O    0.7378 0.23909 0.25282 1.000
O39     O    0.71838 0.73912 0.7861 1.000
O40     O    0.26363 0.73822 0.74165 1.000
O41     O    0.96016 0.51316 0.94817 1.000
O42     O    0.2193 0.70735 0.25594 1.000
O43     O    0.08959 0.04164 0.5151 1.000
O44     O    0.24731 0.22953 0.7887 1.000
O45     O    0.96877 0.97666 0.01286 1.000
O46     O    0.25416 0.32645 0.19549 1.000
O47     O    0.70955 0.22123 0.69418 1.000
O48     O    0.5463 0.53448 0.46296 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.84'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20169 0.22377 0.38037 1.000
Cu2     Cu   0.62764 0.68037 0.3156 1.000
Cu3     Cu   0.86888 0.654 0.09325 1.000
Cu4     Cu   0.87055 0.39036 0.34136 1.000
Cu5     Cu   0.67768 0.35149 0.04858 1.000
Cu6     Cu   0.91719 0.12155 0.17172 1.000
Cu7     Cu   0.68569 0.08363 0.42449 1.000
Cu8     Cu   0.61671 0.85473 0.15407 1.000
Cu9     Cu   0.93099 0.87454 0.43458 1.000
Cu10    Cu   0.36346 0.814 0.90843 1.000
Cu11    Cu   0.10101 0.79727 0.57511 1.000
Cu12    Cu   0.32087 0.61993 0.54888 1.000
Cu13    Cu   0.1005 0.62223 0.83174 1.000
Cu14    Cu   0.86397 0.37625 0.75423 1.000
Cu15    Cu   0.56319 0.37893 0.65159 1.000
Cu16    Cu   0.34915 0.84238 0.38012 1.000
Cu17    Cu   0.10813 0.84736 0.11555 1.000
Cu18    Cu   0.37969 0.549 0.19478 1.000
Cu19    Cu   0.07511 0.60756 0.39062 1.000
Cu20    Cu   0.62989 0.62547 0.95836 1.000
Cu21    Cu   0.88934 0.64917 0.66255 1.000
Cu22    Cu   0.31567 0.43446 0.83519 1.000
Cu23    Cu   0.14634 0.34718 0.63751 1.000
Cu24    Cu   0.35148 0.13468 0.59018 1.000
Cu25    Cu   0.15232 0.11953 0.96662 1.000
Cu26    Cu   0.64129 0.94956 0.70178 1.000
Cu27    Cu   0.86851 0.87602 0.84777 1.000
Cu28    Cu   0.4446 0.35707 0.39419 1.000
Cu29    Cu   0.05322 0.37743 0.09699 1.000
Cu30    Cu   0.34056 0.13089 0.13292 1.000
Cu31    Cu   0.62052 0.13398 0.88203 1.000
Cu32    Cu   0.93877 0.19127 0.5785 1.000
O33     O    0.79602 0.79402 0.26145 1.000
O34     O    0.48591 0.46131 0.02053 1.000
O35     O    0.50135 0.97322 0.5029 1.000
O36     O    0.98024 0.47116 0.51907 1.000
O37     O    0.46727 0.97348 0.04528 1.000
O38     O    0.73906 0.23889 0.25274 1.000
O39     O    0.71844 0.73781 0.78647 1.000
O40     O    0.26283 0.73753 0.74283 1.000
O41     O    0.95948 0.51242 0.94854 1.000
O42     O    0.21744 0.70745 0.25551 1.000
O43     O    0.09013 0.04188 0.51446 1.000
O44     O    0.24648 0.22922 0.78941 1.000
O45     O    0.96765 0.97683 0.01228 1.000
O46     O    0.25369 0.32701 0.19516 1.000
O47     O    0.70967 0.22057 0.69269 1.000
O48     O    0.54626 0.53342 0.46206 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.85'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20234 0.22473 0.38034 1.000
Cu2     Cu   0.62793 0.68045 0.31546 1.000
Cu3     Cu   0.86873 0.65451 0.09297 1.000
Cu4     Cu   0.87093 0.39095 0.34145 1.000
Cu5     Cu   0.67818 0.35127 0.04735 1.000
Cu6     Cu   0.91796 0.12102 0.17191 1.000
Cu7     Cu   0.68665 0.08315 0.42502 1.000
Cu8     Cu   0.61716 0.85478 0.15436 1.000
Cu9     Cu   0.93108 0.87545 0.43469 1.000
Cu10    Cu   0.36329 0.81319 0.9089 1.000
Cu11    Cu   0.10125 0.79698 0.575 1.000
Cu12    Cu   0.32058 0.61929 0.54782 1.000
Cu13    Cu   0.10048 0.62219 0.83118 1.000
Cu14    Cu   0.86341 0.3768 0.75339 1.000
Cu15    Cu   0.56242 0.37916 0.65185 1.000
Cu16    Cu   0.34886 0.84186 0.37993 1.000
Cu17    Cu   0.10781 0.84692 0.11535 1.000
Cu18    Cu   0.38006 0.54755 0.19524 1.000
Cu19    Cu   0.0742 0.60673 0.39068 1.000
Cu20    Cu   0.62982 0.62597 0.95894 1.000
Cu21    Cu   0.88882 0.64943 0.66255 1.000
Cu22    Cu   0.31503 0.43509 0.83465 1.000
Cu23    Cu   0.14677 0.34731 0.63746 1.000
Cu24    Cu   0.35099 0.13514 0.59048 1.000
Cu25    Cu   0.15259 0.11977 0.96691 1.000
Cu26    Cu   0.64185 0.94974 0.70309 1.000
Cu27    Cu   0.86852 0.87629 0.84795 1.000
Cu28    Cu   0.44542 0.35689 0.39426 1.000
Cu29    Cu   0.05259 0.37725 0.0967 1.000
Cu30    Cu   0.34009 0.13187 0.13385 1.000
Cu31    Cu   0.62065 0.13437 0.88209 1.000
Cu32    Cu   0.93938 0.19082 0.57716 1.000
O33     O    0.79687 0.79417 0.26209 1.000
O34     O    0.48607 0.46176 0.01993 1.000
O35     O    0.50074 0.97365 0.50487 1.000
O36     O    0.97933 0.47093 0.52134 1.000
O37     O    0.46676 0.97332 0.04555 1.000
O38     O    0.74037 0.23868 0.25265 1.000
O39     O    0.71849 0.73649 0.78679 1.000
O40     O    0.26198 0.73679 0.74394 1.000
O41     O    0.95875 0.51163 0.94891 1.000
O42     O    0.21557 0.70759 0.25505 1.000
O43     O    0.09067 0.04209 0.51379 1.000
O44     O    0.24566 0.22886 0.7901 1.000
O45     O    0.96659 0.97704 0.01168 1.000
O46     O    0.25322 0.32755 0.19485 1.000
O47     O    0.70984 0.2199 0.69122 1.000
O48     O    0.54619 0.53238 0.46121 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.86'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20298 0.22568 0.38031 1.000
Cu2     Cu   0.62822 0.68045 0.31537 1.000
Cu3     Cu   0.86859 0.65503 0.0927 1.000
Cu4     Cu   0.87132 0.39155 0.34154 1.000
Cu5     Cu   0.67869 0.35104 0.04614 1.000
Cu6     Cu   0.91872 0.12048 0.1721 1.000
Cu7     Cu   0.68762 0.08267 0.42554 1.000
Cu8     Cu   0.61761 0.8549 0.15461 1.000
Cu9     Cu   0.93111 0.87642 0.43474 1.000
Cu10    Cu   0.36313 0.81241 0.90941 1.000
Cu11    Cu   0.10156 0.7967 0.57496 1.000
Cu12    Cu   0.32031 0.61862 0.54676 1.000
Cu13    Cu   0.10047 0.62215 0.83063 1.000
Cu14    Cu   0.86282 0.37737 0.75257 1.000
Cu15    Cu   0.56164 0.37941 0.65211 1.000
Cu16    Cu   0.34857 0.84134 0.37974 1.000
Cu17    Cu   0.10749 0.84647 0.11516 1.000
Cu18    Cu   0.38042 0.54609 0.1957 1.000
Cu19    Cu   0.07329 0.6059 0.39073 1.000
Cu20    Cu   0.62974 0.62647 0.95951 1.000
Cu21    Cu   0.88827 0.64969 0.66254 1.000
Cu22    Cu   0.3144 0.43572 0.83413 1.000
Cu23    Cu   0.1472 0.34746 0.6374 1.000
Cu24    Cu   0.35051 0.13559 0.59079 1.000
Cu25    Cu   0.15283 0.12 0.96716 1.000
Cu26    Cu   0.6424 0.94989 0.70439 1.000
Cu27    Cu   0.86853 0.87656 0.84814 1.000
Cu28    Cu   0.44625 0.35669 0.39433 1.000
Cu29    Cu   0.05196 0.37708 0.09642 1.000
Cu30    Cu   0.33966 0.13286 0.13481 1.000
Cu31    Cu   0.62076 0.13478 0.88217 1.000
Cu32    Cu   0.93998 0.19033 0.5758 1.000
O33     O    0.79783 0.79434 0.26271 1.000
O34     O    0.48625 0.46225 0.01926 1.000
O35     O    0.50009 0.97412 0.50688 1.000
O36     O    0.97836 0.47069 0.52368 1.000
O37     O    0.46625 0.97315 0.04576 1.000
O38     O    0.74171 0.23845 0.25254 1.000
O39     O    0.71851 0.73517 0.78705 1.000
O40     O    0.26109 0.736 0.74499 1.000
O41     O    0.95797 0.51078 0.94925 1.000
O42     O    0.2137 0.70775 0.25455 1.000
O43     O    0.09121 0.04227 0.51309 1.000
O44     O    0.24487 0.22844 0.79078 1.000
O45     O    0.96562 0.97731 0.01106 1.000
O46     O    0.25274 0.3281 0.19454 1.000
O47     O    0.71006 0.2192 0.68975 1.000
O48     O    0.54611 0.53136 0.46042 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.87'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2036 0.22662 0.38027 1.000
Cu2     Cu   0.62849 0.68039 0.31534 1.000
Cu3     Cu   0.86846 0.65555 0.09245 1.000
Cu4     Cu   0.87171 0.39214 0.34164 1.000
Cu5     Cu   0.6792 0.3508 0.04493 1.000
Cu6     Cu   0.91948 0.11995 0.17229 1.000
Cu7     Cu   0.68858 0.0822 0.42606 1.000
Cu8     Cu   0.61805 0.85508 0.15481 1.000
Cu9     Cu   0.93109 0.87743 0.43475 1.000
Cu10    Cu   0.36299 0.81164 0.90994 1.000
Cu11    Cu   0.10193 0.79643 0.57498 1.000
Cu12    Cu   0.32006 0.61793 0.5457 1.000
Cu13    Cu   0.10048 0.62211 0.83009 1.000
Cu14    Cu   0.86222 0.37795 0.75176 1.000
Cu15    Cu   0.56085 0.37967 0.65237 1.000
Cu16    Cu   0.34829 0.84083 0.37955 1.000
Cu17    Cu   0.10718 0.84601 0.11497 1.000
Cu18    Cu   0.38077 0.54462 0.19616 1.000
Cu19    Cu   0.07238 0.60505 0.39075 1.000
Cu20    Cu   0.62963 0.62697 0.96006 1.000
Cu21    Cu   0.88768 0.64994 0.66251 1.000
Cu22    Cu   0.31379 0.43637 0.83361 1.000
Cu23    Cu   0.14763 0.34763 0.63734 1.000
Cu24    Cu   0.35003 0.13603 0.59113 1.000
Cu25    Cu   0.15303 0.12023 0.96739 1.000
Cu26    Cu   0.64294 0.95001 0.70567 1.000
Cu27    Cu   0.86855 0.87684 0.84835 1.000
Cu28    Cu   0.44707 0.35648 0.39439 1.000
Cu29    Cu   0.05134 0.3769 0.09613 1.000
Cu30    Cu   0.33925 0.13387 0.13581 1.000
Cu31    Cu   0.62086 0.1352 0.88226 1.000
Cu32    Cu   0.94056 0.1898 0.5744 1.000
O33     O    0.79888 0.79452 0.26333 1.000
O34     O    0.48646 0.46277 0.01852 1.000
O35     O    0.49941 0.97462 0.50893 1.000
O36     O    0.97734 0.47047 0.52608 1.000
O37     O    0.46574 0.97298 0.04593 1.000
O38     O    0.74309 0.2382 0.25242 1.000
O39     O    0.71852 0.73385 0.78726 1.000
O40     O    0.26016 0.73516 0.74597 1.000
O41     O    0.95714 0.50989 0.94958 1.000
O42     O    0.21183 0.70794 0.25403 1.000
O43     O    0.09174 0.04243 0.51234 1.000
O44     O    0.24409 0.22799 0.79144 1.000
O45     O    0.96473 0.97762 0.01043 1.000
O46     O    0.25224 0.32864 0.19423 1.000
O47     O    0.71032 0.21847 0.68829 1.000
O48     O    0.54601 0.53038 0.45969 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.88'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2042 0.22755 0.38023 1.000
Cu2     Cu   0.62876 0.68025 0.31537 1.000
Cu3     Cu   0.86833 0.65608 0.0922 1.000
Cu4     Cu   0.8721 0.39273 0.34174 1.000
Cu5     Cu   0.67973 0.35056 0.04373 1.000
Cu6     Cu   0.92023 0.11941 0.17249 1.000
Cu7     Cu   0.68954 0.08172 0.42658 1.000
Cu8     Cu   0.61849 0.85534 0.15497 1.000
Cu9     Cu   0.93102 0.8785 0.43471 1.000
Cu10    Cu   0.36286 0.8109 0.9105 1.000
Cu11    Cu   0.10238 0.79616 0.57506 1.000
Cu12    Cu   0.31983 0.6172 0.54464 1.000
Cu13    Cu   0.10049 0.62206 0.82957 1.000
Cu14    Cu   0.86161 0.37855 0.75098 1.000
Cu15    Cu   0.56005 0.37995 0.65262 1.000
Cu16    Cu   0.34802 0.84032 0.37936 1.000
Cu17    Cu   0.10686 0.84554 0.11478 1.000
Cu18    Cu   0.38112 0.54315 0.19661 1.000
Cu19    Cu   0.07147 0.60418 0.39075 1.000
Cu20    Cu   0.6295 0.62747 0.96062 1.000
Cu21    Cu   0.88706 0.65019 0.66247 1.000
Cu22    Cu   0.3132 0.43702 0.83311 1.000
Cu23    Cu   0.14807 0.34782 0.63727 1.000
Cu24    Cu   0.34957 0.13646 0.59149 1.000
Cu25    Cu   0.1532 0.12045 0.96758 1.000
Cu26    Cu   0.64349 0.95011 0.70692 1.000
Cu27    Cu   0.86857 0.87712 0.84858 1.000
Cu28    Cu   0.4479 0.35624 0.39445 1.000
Cu29    Cu   0.05072 0.37671 0.09584 1.000
Cu30    Cu   0.33888 0.13488 0.13683 1.000
Cu31    Cu   0.62096 0.13562 0.88237 1.000
Cu32    Cu   0.94114 0.18923 0.57298 1.000
O33     O    0.80003 0.79471 0.26393 1.000
O34     O    0.48669 0.46332 0.01771 1.000
O35     O    0.4987 0.97514 0.511 1.000
O36     O    0.97628 0.47025 0.52854 1.000
O37     O    0.46524 0.97282 0.04605 1.000
O38     O    0.74451 0.23794 0.25228 1.000
O39     O    0.71852 0.73255 0.78742 1.000
O40     O    0.25921 0.73428 0.74686 1.000
O41     O    0.95627 0.50895 0.94987 1.000
O42     O    0.20997 0.70814 0.25347 1.000
O43     O    0.09226 0.04255 0.51155 1.000
O44     O    0.24334 0.2275 0.79208 1.000
O45     O    0.96394 0.97797 0.00979 1.000
O46     O    0.25173 0.32918 0.19393 1.000
O47     O    0.71063 0.21773 0.68684 1.000
O48     O    0.54591 0.52945 0.45902 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.89'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20479 0.22848 0.38019 1.000
Cu2     Cu   0.62902 0.68004 0.31547 1.000
Cu3     Cu   0.86821 0.65662 0.09198 1.000
Cu4     Cu   0.8725 0.39332 0.34186 1.000
Cu5     Cu   0.68025 0.35032 0.04253 1.000
Cu6     Cu   0.92097 0.11887 0.17268 1.000
Cu7     Cu   0.6905 0.08125 0.42709 1.000
Cu8     Cu   0.61891 0.85566 0.15507 1.000
Cu9     Cu   0.93089 0.87962 0.43462 1.000
Cu10    Cu   0.36275 0.81017 0.91109 1.000
Cu11    Cu   0.10288 0.7959 0.57519 1.000
Cu12    Cu   0.31962 0.61645 0.54358 1.000
Cu13    Cu   0.10051 0.62202 0.82906 1.000
Cu14    Cu   0.86097 0.37916 0.75022 1.000
Cu15    Cu   0.55923 0.38023 0.65287 1.000
Cu16    Cu   0.34776 0.83982 0.37916 1.000
Cu17    Cu   0.10654 0.84507 0.11459 1.000
Cu18    Cu   0.38147 0.54168 0.19706 1.000
Cu19    Cu   0.07056 0.6033 0.39073 1.000
Cu20    Cu   0.62934 0.62798 0.96116 1.000
Cu21    Cu   0.88641 0.65044 0.66241 1.000
Cu22    Cu   0.31263 0.43769 0.83262 1.000
Cu23    Cu   0.1485 0.34803 0.63719 1.000
Cu24    Cu   0.34912 0.13689 0.59187 1.000
Cu25    Cu   0.15334 0.12067 0.96775 1.000
Cu26    Cu   0.64403 0.95018 0.70817 1.000
Cu27    Cu   0.86859 0.8774 0.84881 1.000
Cu28    Cu   0.44872 0.35599 0.39451 1.000
Cu29    Cu   0.05009 0.37653 0.09556 1.000
Cu30    Cu   0.33855 0.13591 0.13788 1.000
Cu31    Cu   0.62105 0.13605 0.8825 1.000
Cu32    Cu   0.94171 0.18862 0.57153 1.000
O33     O    0.80127 0.79491 0.26453 1.000
O34     O    0.48694 0.46389 0.01682 1.000
O35     O    0.49795 0.97568 0.5131 1.000
O36     O    0.97517 0.47004 0.53103 1.000
O37     O    0.46474 0.97265 0.04613 1.000
O38     O    0.74596 0.23767 0.25213 1.000
O39     O    0.71851 0.73127 0.78752 1.000
O40     O    0.25824 0.73337 0.74767 1.000
O41     O    0.95536 0.50799 0.95012 1.000
O42     O    0.20813 0.70836 0.2529 1.000
O43     O    0.09279 0.04263 0.51073 1.000
O44     O    0.24261 0.22697 0.7927 1.000
O45     O    0.96326 0.97837 0.00915 1.000
O46     O    0.2512 0.32973 0.19362 1.000
O47     O    0.71097 0.21698 0.6854 1.000
O48     O    0.54581 0.52858 0.45842 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.90'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20536 0.22941 0.38014 1.000
Cu2     Cu   0.62927 0.67976 0.31562 1.000
Cu3     Cu   0.8681 0.65716 0.09176 1.000
Cu4     Cu   0.87289 0.39391 0.34198 1.000
Cu5     Cu   0.68079 0.35008 0.04134 1.000
Cu6     Cu   0.92171 0.11833 0.17288 1.000
Cu7     Cu   0.69146 0.08077 0.4276 1.000
Cu8     Cu   0.61933 0.85605 0.15513 1.000
Cu9     Cu   0.93072 0.88079 0.43449 1.000
Cu10    Cu   0.36264 0.80945 0.91171 1.000
Cu11    Cu   0.10346 0.79564 0.57538 1.000
Cu12    Cu   0.31943 0.61568 0.54252 1.000
Cu13    Cu   0.10052 0.62197 0.82856 1.000
Cu14    Cu   0.86031 0.37978 0.74948 1.000
Cu15    Cu   0.55841 0.38053 0.65312 1.000
Cu16    Cu   0.3475 0.83933 0.37896 1.000
Cu17    Cu   0.10621 0.84459 0.11439 1.000
Cu18    Cu   0.38181 0.5402 0.1975 1.000
Cu19    Cu   0.06964 0.60241 0.39069 1.000
Cu20    Cu   0.62916 0.62848 0.9617 1.000
Cu21    Cu   0.88573 0.6507 0.66232 1.000
Cu22    Cu   0.31208 0.43837 0.83214 1.000
Cu23    Cu   0.14894 0.34826 0.6371 1.000
Cu24    Cu   0.34869 0.13731 0.59227 1.000
Cu25    Cu   0.15344 0.12088 0.96789 1.000
Cu26    Cu   0.64457 0.95023 0.70939 1.000
Cu27    Cu   0.86861 0.87768 0.84906 1.000
Cu28    Cu   0.44955 0.35571 0.39457 1.000
Cu29    Cu   0.04948 0.37634 0.09527 1.000
Cu30    Cu   0.33825 0.13694 0.13895 1.000
Cu31    Cu   0.62112 0.1365 0.88265 1.000
Cu32    Cu   0.94226 0.18798 0.57006 1.000
O33     O    0.80258 0.79511 0.26511 1.000
O34     O    0.48721 0.46448 0.01588 1.000
O35     O    0.49718 0.97625 0.51521 1.000
O36     O    0.97402 0.46985 0.53357 1.000
O37     O    0.46424 0.9725 0.04617 1.000
O38     O    0.74744 0.23738 0.25197 1.000
O39     O    0.71849 0.73002 0.78757 1.000
O40     O    0.25728 0.73243 0.74837 1.000
O41     O    0.95441 0.507 0.95032 1.000
O42     O    0.2063 0.70859 0.25231 1.000
O43     O    0.09333 0.04267 0.50986 1.000
O44     O    0.24191 0.22642 0.7933 1.000
O45     O    0.96268 0.97882 0.00851 1.000
O46     O    0.25065 0.33029 0.19332 1.000
O47     O    0.71136 0.2162 0.68397 1.000
O48     O    0.54573 0.52778 0.45788 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.91'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2059 0.23033 0.3801 1.000
Cu2     Cu   0.62951 0.67942 0.31583 1.000
Cu3     Cu   0.868 0.6577 0.09156 1.000
Cu4     Cu   0.87329 0.3945 0.34211 1.000
Cu5     Cu   0.68133 0.34983 0.04016 1.000
Cu6     Cu   0.92244 0.11779 0.17308 1.000
Cu7     Cu   0.69242 0.08029 0.42811 1.000
Cu8     Cu   0.61975 0.85651 0.15515 1.000
Cu9     Cu   0.9305 0.88201 0.43432 1.000
Cu10    Cu   0.36255 0.80875 0.91235 1.000
Cu11    Cu   0.10409 0.79539 0.57563 1.000
Cu12    Cu   0.31926 0.61487 0.54146 1.000
Cu13    Cu   0.10053 0.6219 0.82809 1.000
Cu14    Cu   0.85964 0.38041 0.74876 1.000
Cu15    Cu   0.55758 0.38083 0.65336 1.000
Cu16    Cu   0.34726 0.83884 0.37876 1.000
Cu17    Cu   0.10588 0.84411 0.1142 1.000
Cu18    Cu   0.38214 0.53872 0.19794 1.000
Cu19    Cu   0.06873 0.6015 0.39064 1.000
Cu20    Cu   0.62896 0.62899 0.96223 1.000
Cu21    Cu   0.88502 0.65095 0.66223 1.000
Cu22    Cu   0.31155 0.43906 0.83168 1.000
Cu23    Cu   0.14938 0.34851 0.63701 1.000
Cu24    Cu   0.34826 0.13772 0.59269 1.000
Cu25    Cu   0.15351 0.12109 0.968 1.000
Cu26    Cu   0.64511 0.95024 0.71059 1.000
Cu27    Cu   0.86862 0.87795 0.84931 1.000
Cu28    Cu   0.45038 0.3554 0.39462 1.000
Cu29    Cu   0.04887 0.37615 0.09498 1.000
Cu30    Cu   0.33799 0.13798 0.14005 1.000
Cu31    Cu   0.62118 0.13695 0.88282 1.000
Cu32    Cu   0.9428 0.18729 0.56855 1.000
O33     O    0.80394 0.79531 0.26568 1.000
O34     O    0.48751 0.46509 0.01486 1.000
O35     O    0.49638 0.97684 0.51734 1.000
O36     O    0.97282 0.46968 0.53612 1.000
O37     O    0.46374 0.97235 0.04618 1.000
O38     O    0.74894 0.23709 0.2518 1.000
O39     O    0.71847 0.72881 0.78757 1.000
O40     O    0.25633 0.73147 0.74898 1.000
O41     O    0.95342 0.506 0.95048 1.000
O42     O    0.20451 0.70881 0.25172 1.000
O43     O    0.09386 0.04266 0.50896 1.000
O44     O    0.24125 0.22585 0.79386 1.000
O45     O    0.96223 0.97931 0.00788 1.000
O46     O    0.25007 0.33087 0.19301 1.000
O47     O    0.71178 0.21542 0.68255 1.000
O48     O    0.54565 0.52706 0.45741 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.92'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20643 0.23124 0.38005 1.000
Cu2     Cu   0.62975 0.679 0.3161 1.000
Cu3     Cu   0.86791 0.65825 0.09137 1.000
Cu4     Cu   0.87368 0.39509 0.34224 1.000
Cu5     Cu   0.68188 0.34958 0.03899 1.000
Cu6     Cu   0.92317 0.11725 0.17328 1.000
Cu7     Cu   0.69337 0.07982 0.42862 1.000
Cu8     Cu   0.62016 0.85704 0.15512 1.000
Cu9     Cu   0.93024 0.88328 0.43411 1.000
Cu10    Cu   0.36248 0.80808 0.91302 1.000
Cu11    Cu   0.10478 0.79515 0.57593 1.000
Cu12    Cu   0.31911 0.61404 0.5404 1.000
Cu13    Cu   0.10052 0.62183 0.82765 1.000
Cu14    Cu   0.85894 0.38105 0.74805 1.000
Cu15    Cu   0.55674 0.38114 0.65361 1.000
Cu16    Cu   0.34702 0.83836 0.37855 1.000
Cu17    Cu   0.10554 0.84363 0.114 1.000
Cu18    Cu   0.38248 0.53724 0.19837 1.000
Cu19    Cu   0.06781 0.60058 0.39057 1.000
Cu20    Cu   0.62874 0.6295 0.96275 1.000
Cu21    Cu   0.88427 0.6512 0.66211 1.000
Cu22    Cu   0.31105 0.43975 0.83123 1.000
Cu23    Cu   0.14982 0.34878 0.63692 1.000
Cu24    Cu   0.34784 0.13813 0.59314 1.000
Cu25    Cu   0.15355 0.12129 0.96809 1.000
Cu26    Cu   0.64564 0.95023 0.71177 1.000
Cu27    Cu   0.86864 0.87822 0.84958 1.000
Cu28    Cu   0.4512 0.35505 0.39466 1.000
Cu29    Cu   0.04826 0.37596 0.09469 1.000
Cu30    Cu   0.33776 0.13902 0.14118 1.000
Cu31    Cu   0.62124 0.13741 0.883 1.000
Cu32    Cu   0.94332 0.18658 0.56703 1.000
O33     O    0.80536 0.79552 0.26623 1.000
O34     O    0.48782 0.46572 0.01378 1.000
O35     O    0.49555 0.97745 0.51948 1.000
O36     O    0.97159 0.46953 0.53869 1.000
O37     O    0.46324 0.97221 0.04617 1.000
O38     O    0.75047 0.23678 0.25161 1.000
O39     O    0.71844 0.72765 0.78751 1.000
O40     O    0.25542 0.73049 0.74948 1.000
O41     O    0.95239 0.50499 0.95057 1.000
O42     O    0.20275 0.70904 0.25112 1.000
O43     O    0.0944 0.04261 0.50801 1.000
O44     O    0.24061 0.22526 0.79439 1.000
O45     O    0.96191 0.97984 0.00727 1.000
O46     O    0.24948 0.33147 0.19269 1.000
O47     O    0.71223 0.21463 0.68114 1.000
O48     O    0.54561 0.52643 0.45701 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.93'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20694 0.23215 0.38001 1.000
Cu2     Cu   0.62999 0.67851 0.31643 1.000
Cu3     Cu   0.86783 0.65881 0.09119 1.000
Cu4     Cu   0.87408 0.39567 0.34238 1.000
Cu5     Cu   0.68244 0.34934 0.03782 1.000
Cu6     Cu   0.9239 0.1167 0.17349 1.000
Cu7     Cu   0.69433 0.07934 0.42913 1.000
Cu8     Cu   0.62057 0.85764 0.15505 1.000
Cu9     Cu   0.92995 0.8846 0.43386 1.000
Cu10    Cu   0.36241 0.80742 0.91372 1.000
Cu11    Cu   0.10553 0.79492 0.57627 1.000
Cu12    Cu   0.31897 0.61318 0.53934 1.000
Cu13    Cu   0.10049 0.62174 0.82723 1.000
Cu14    Cu   0.85823 0.3817 0.74737 1.000
Cu15    Cu   0.5559 0.38146 0.65386 1.000
Cu16    Cu   0.34679 0.83788 0.37834 1.000
Cu17    Cu   0.10519 0.84315 0.11379 1.000
Cu18    Cu   0.3828 0.53576 0.1988 1.000
Cu19    Cu   0.06688 0.59965 0.39049 1.000
Cu20    Cu   0.62849 0.63001 0.96327 1.000
Cu21    Cu   0.8835 0.65145 0.66198 1.000
Cu22    Cu   0.31056 0.44045 0.83079 1.000
Cu23    Cu   0.15025 0.34907 0.63681 1.000
Cu24    Cu   0.34743 0.13852 0.59361 1.000
Cu25    Cu   0.15355 0.12147 0.96815 1.000
Cu26    Cu   0.64616 0.95018 0.71293 1.000
Cu27    Cu   0.86865 0.87848 0.84985 1.000
Cu28    Cu   0.45202 0.35468 0.39471 1.000
Cu29    Cu   0.04765 0.37576 0.0944 1.000
Cu30    Cu   0.33757 0.14005 0.14232 1.000
Cu31    Cu   0.62128 0.13789 0.8832 1.000
Cu32    Cu   0.94384 0.18583 0.56548 1.000
O33     O    0.80681 0.79571 0.26676 1.000
O34     O    0.48814 0.46636 0.01265 1.000
O35     O    0.49471 0.97808 0.52162 1.000
O36     O    0.97033 0.46941 0.54126 1.000
O37     O    0.46274 0.97207 0.04612 1.000
O38     O    0.75201 0.23647 0.25141 1.000
O39     O    0.71841 0.72655 0.78741 1.000
O40     O    0.25457 0.72953 0.74987 1.000
O41     O    0.95133 0.50397 0.9506 1.000
O42     O    0.20103 0.70924 0.25052 1.000
O43     O    0.09495 0.0425 0.50702 1.000
O44     O    0.24002 0.22467 0.79489 1.000
O45     O    0.96172 0.98042 0.00667 1.000
O46     O    0.24886 0.3321 0.19237 1.000
O47     O    0.71271 0.21384 0.67975 1.000
O48     O    0.54558 0.52591 0.45669 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.94'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20743 0.23305 0.37996 1.000
Cu2     Cu   0.63022 0.67797 0.31681 1.000
Cu3     Cu   0.86776 0.65936 0.09103 1.000
Cu4     Cu   0.87448 0.39625 0.34253 1.000
Cu5     Cu   0.683 0.3491 0.03666 1.000
Cu6     Cu   0.92461 0.11616 0.1737 1.000
Cu7     Cu   0.69527 0.07886 0.42964 1.000
Cu8     Cu   0.62098 0.8583 0.15493 1.000
Cu9     Cu   0.92961 0.88597 0.43357 1.000
Cu10    Cu   0.36236 0.80677 0.91444 1.000
Cu11    Cu   0.10634 0.7947 0.57667 1.000
Cu12    Cu   0.31886 0.61229 0.53829 1.000
Cu13    Cu   0.10045 0.62163 0.82685 1.000
Cu14    Cu   0.8575 0.38235 0.7467 1.000
Cu15    Cu   0.55505 0.38178 0.65411 1.000
Cu16    Cu   0.34656 0.83742 0.37813 1.000
Cu17    Cu   0.10483 0.84267 0.11357 1.000
Cu18    Cu   0.38312 0.53427 0.19922 1.000
Cu19    Cu   0.06596 0.5987 0.3904 1.000
Cu20    Cu   0.62822 0.63052 0.96377 1.000
Cu21    Cu   0.88269 0.65171 0.66183 1.000
Cu22    Cu   0.3101 0.44116 0.83037 1.000
Cu23    Cu   0.15068 0.34938 0.6367 1.000
Cu24    Cu   0.34704 0.13891 0.59411 1.000
Cu25    Cu   0.15351 0.12165 0.96818 1.000
Cu26    Cu   0.64668 0.95011 0.71407 1.000
Cu27    Cu   0.86866 0.87873 0.85013 1.000
Cu28    Cu   0.45284 0.35427 0.39474 1.000
Cu29    Cu   0.04706 0.37556 0.09412 1.000
Cu30    Cu   0.33742 0.14109 0.14348 1.000
Cu31    Cu   0.62131 0.13837 0.88341 1.000
Cu32    Cu   0.94433 0.18505 0.56391 1.000
O33     O    0.80828 0.7959 0.26726 1.000
O34     O    0.48848 0.467 0.01145 1.000
O35     O    0.49386 0.97872 0.52376 1.000
O36     O    0.96904 0.46931 0.54381 1.000
O37     O    0.46225 0.97196 0.04606 1.000
O38     O    0.75357 0.23614 0.2512 1.000
O39     O    0.71837 0.72552 0.78727 1.000
O40     O    0.25378 0.72857 0.75015 1.000
O41     O    0.95024 0.50297 0.95057 1.000
O42     O    0.19936 0.70943 0.24994 1.000
O43     O    0.09551 0.04234 0.506 1.000
O44     O    0.23946 0.22408 0.79534 1.000
O45     O    0.96167 0.98104 0.0061 1.000
O46     O    0.24822 0.33275 0.19204 1.000
O47     O    0.71322 0.21304 0.67837 1.000
O48     O    0.54559 0.5255 0.45645 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.95'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2079 0.23394 0.37992 1.000
Cu2     Cu   0.63045 0.67736 0.31724 1.000
Cu3     Cu   0.86771 0.65992 0.09087 1.000
Cu4     Cu   0.87487 0.39683 0.34269 1.000
Cu5     Cu   0.68357 0.34886 0.03552 1.000
Cu6     Cu   0.92533 0.11561 0.17391 1.000
Cu7     Cu   0.69621 0.07839 0.43015 1.000
Cu8     Cu   0.62138 0.85902 0.15478 1.000
Cu9     Cu   0.92924 0.88739 0.43325 1.000
Cu10    Cu   0.36232 0.80615 0.91519 1.000
Cu11    Cu   0.10719 0.79449 0.5771 1.000
Cu12    Cu   0.31877 0.61137 0.53723 1.000
Cu13    Cu   0.10037 0.6215 0.8265 1.000
Cu14    Cu   0.85674 0.383 0.74605 1.000
Cu15    Cu   0.55419 0.38211 0.65436 1.000
Cu16    Cu   0.34634 0.83696 0.37792 1.000
Cu17    Cu   0.10446 0.8422 0.11335 1.000
Cu18    Cu   0.38343 0.53279 0.19963 1.000
Cu19    Cu   0.06504 0.59775 0.39029 1.000
Cu20    Cu   0.62793 0.63103 0.96427 1.000
Cu21    Cu   0.88186 0.65196 0.66166 1.000
Cu22    Cu   0.30967 0.44187 0.82996 1.000
Cu23    Cu   0.15111 0.3497 0.63659 1.000
Cu24    Cu   0.34666 0.13929 0.59463 1.000
Cu25    Cu   0.15344 0.12182 0.96819 1.000
Cu26    Cu   0.6472 0.95001 0.71517 1.000
Cu27    Cu   0.86867 0.87897 0.85041 1.000
Cu28    Cu   0.45366 0.35382 0.39477 1.000
Cu29    Cu   0.04647 0.37536 0.09384 1.000
Cu30    Cu   0.33731 0.14212 0.14466 1.000
Cu31    Cu   0.62133 0.13886 0.88364 1.000
Cu32    Cu   0.94482 0.18424 0.56232 1.000
O33     O    0.80976 0.79607 0.26774 1.000
O34     O    0.48883 0.46764 0.01021 1.000
O35     O    0.49299 0.97937 0.52588 1.000
O36     O    0.96773 0.46924 0.54634 1.000
O37     O    0.46176 0.97186 0.04598 1.000
O38     O    0.75514 0.23582 0.25098 1.000
O39     O    0.71833 0.72457 0.78708 1.000
O40     O    0.25309 0.72764 0.75031 1.000
O41     O    0.94912 0.50198 0.95047 1.000
O42     O    0.19775 0.7096 0.24939 1.000
O43     O    0.09607 0.04212 0.50494 1.000
O44     O    0.23894 0.22349 0.79574 1.000
O45     O    0.96177 0.9817 0.00555 1.000
O46     O    0.24754 0.33343 0.19169 1.000
O47     O    0.71376 0.21224 0.67701 1.000
O48     O    0.54563 0.52521 0.45629 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.96'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20835 0.23483 0.37988 1.000
Cu2     Cu   0.63068 0.6767 0.31771 1.000
Cu3     Cu   0.86766 0.66047 0.09073 1.000
Cu4     Cu   0.87527 0.3974 0.34286 1.000
Cu5     Cu   0.68414 0.34862 0.03439 1.000
Cu6     Cu   0.92603 0.11507 0.17412 1.000
Cu7     Cu   0.69714 0.07792 0.43066 1.000
Cu8     Cu   0.62178 0.8598 0.15459 1.000
Cu9     Cu   0.92885 0.88885 0.43289 1.000
Cu10    Cu   0.36228 0.80554 0.91596 1.000
Cu11    Cu   0.10809 0.79429 0.57758 1.000
Cu12    Cu   0.31869 0.61043 0.53618 1.000
Cu13    Cu   0.10026 0.62134 0.82619 1.000
Cu14    Cu   0.85597 0.38365 0.74543 1.000
Cu15    Cu   0.55333 0.38243 0.65462 1.000
Cu16    Cu   0.34613 0.83651 0.3777 1.000
Cu17    Cu   0.10407 0.84174 0.11311 1.000
Cu18    Cu   0.38374 0.53131 0.20003 1.000
Cu19    Cu   0.06411 0.59678 0.39018 1.000
Cu20    Cu   0.62761 0.63155 0.96476 1.000
Cu21    Cu   0.881 0.65222 0.66148 1.000
Cu22    Cu   0.30926 0.44259 0.82957 1.000
Cu23    Cu   0.15154 0.35004 0.63647 1.000
Cu24    Cu   0.34629 0.13965 0.59518 1.000
Cu25    Cu   0.15333 0.12198 0.96818 1.000
Cu26    Cu   0.6477 0.94988 0.71625 1.000
Cu27    Cu   0.86867 0.87919 0.8507 1.000
Cu28    Cu   0.45447 0.35333 0.3948 1.000
Cu29    Cu   0.04589 0.37515 0.09356 1.000
Cu30    Cu   0.33724 0.14315 0.14586 1.000
Cu31    Cu   0.62134 0.13936 0.88387 1.000
Cu32    Cu   0.94528 0.18341 0.56071 1.000
O33     O    0.81122 0.79622 0.26819 1.000
O34     O    0.48918 0.46828 0.00891 1.000
O35     O    0.49212 0.98003 0.52798 1.000
O36     O    0.9664 0.46919 0.54883 1.000
O37     O    0.46127 0.97178 0.04588 1.000
O38     O    0.7567 0.23549 0.25076 1.000
O39     O    0.71828 0.7237 0.78686 1.000
O40     O    0.25251 0.72675 0.75036 1.000
O41     O    0.94796 0.50101 0.95029 1.000
O42     O    0.1962 0.70973 0.24886 1.000
O43     O    0.09665 0.04184 0.50384 1.000
O44     O    0.23847 0.22292 0.7961 1.000
O45     O    0.96202 0.9824 0.00503 1.000
O46     O    0.24684 0.33415 0.19133 1.000
O47     O    0.71432 0.21144 0.67568 1.000
O48     O    0.54571 0.52504 0.45622 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.97'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20877 0.23571 0.37984 1.000
Cu2     Cu   0.63091 0.67599 0.31823 1.000
Cu3     Cu   0.86762 0.66103 0.09061 1.000
Cu4     Cu   0.87565 0.39796 0.34303 1.000
Cu5     Cu   0.68472 0.34839 0.03327 1.000
Cu6     Cu   0.92673 0.11452 0.17434 1.000
Cu7     Cu   0.69807 0.07745 0.43117 1.000
Cu8     Cu   0.62218 0.86064 0.15437 1.000
Cu9     Cu   0.92843 0.89035 0.43252 1.000
Cu10    Cu   0.36226 0.80495 0.91674 1.000
Cu11    Cu   0.10903 0.7941 0.57809 1.000
Cu12    Cu   0.31863 0.60946 0.53513 1.000
Cu13    Cu   0.10012 0.62117 0.82591 1.000
Cu14    Cu   0.85518 0.3843 0.74482 1.000
Cu15    Cu   0.55247 0.38276 0.65488 1.000
Cu16    Cu   0.34592 0.83607 0.37748 1.000
Cu17    Cu   0.10368 0.84129 0.11286 1.000
Cu18    Cu   0.38405 0.52983 0.20043 1.000
Cu19    Cu   0.06319 0.59581 0.39006 1.000
Cu20    Cu   0.62728 0.63207 0.96524 1.000
Cu21    Cu   0.88013 0.65248 0.66127 1.000
Cu22    Cu   0.30887 0.44331 0.8292 1.000
Cu23    Cu   0.15196 0.35039 0.63634 1.000
Cu24    Cu   0.34593 0.14001 0.59575 1.000
Cu25    Cu   0.1532 0.12212 0.96815 1.000
Cu26    Cu   0.64819 0.94972 0.7173 1.000
Cu27    Cu   0.86866 0.8794 0.85099 1.000
Cu28    Cu   0.45528 0.3528 0.39482 1.000
Cu29    Cu   0.04531 0.37494 0.09328 1.000
Cu30    Cu   0.33721 0.14416 0.14706 1.000
Cu31    Cu   0.62134 0.13987 0.88412 1.000
Cu32    Cu   0.94573 0.18255 0.55909 1.000
O33     O    0.81266 0.79636 0.2686 1.000
O34     O    0.48954 0.4689 0.00758 1.000
O35     O    0.49125 0.98068 0.53006 1.000
O36     O    0.96506 0.46918 0.55126 1.000
O37     O    0.46079 0.97172 0.04577 1.000
O38     O    0.75826 0.23516 0.25053 1.000
O39     O    0.71822 0.72293 0.7866 1.000
O40     O    0.25206 0.7259 0.75029 1.000
O41     O    0.94678 0.50006 0.95004 1.000
O42     O    0.19472 0.70983 0.24836 1.000
O43     O    0.09724 0.04149 0.5027 1.000
O44     O    0.23805 0.22237 0.79639 1.000
O45     O    0.96242 0.98314 0.00454 1.000
O46     O    0.24612 0.3349 0.19096 1.000
O47     O    0.7149 0.21064 0.67436 1.000
O48     O    0.54583 0.52499 0.45624 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.98'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20917 0.23658 0.37981 1.000
Cu2     Cu   0.63115 0.67523 0.3188 1.000
Cu3     Cu   0.8676 0.66158 0.09049 1.000
Cu4     Cu   0.87604 0.39852 0.34321 1.000
Cu5     Cu   0.6853 0.34817 0.03217 1.000
Cu6     Cu   0.92742 0.11398 0.17456 1.000
Cu7     Cu   0.69897 0.07698 0.43168 1.000
Cu8     Cu   0.62258 0.86154 0.15412 1.000
Cu9     Cu   0.92799 0.89188 0.43211 1.000
Cu10    Cu   0.36224 0.80438 0.91755 1.000
Cu11    Cu   0.11001 0.79392 0.57864 1.000
Cu12    Cu   0.3186 0.60846 0.53409 1.000
Cu13    Cu   0.09994 0.62096 0.82568 1.000
Cu14    Cu   0.85437 0.38495 0.74424 1.000
Cu15    Cu   0.55161 0.38309 0.65514 1.000
Cu16    Cu   0.34572 0.83564 0.37726 1.000
Cu17    Cu   0.10327 0.84085 0.1126 1.000
Cu18    Cu   0.38435 0.52836 0.20081 1.000
Cu19    Cu   0.06227 0.59484 0.38993 1.000
Cu20    Cu   0.62692 0.63259 0.96571 1.000
Cu21    Cu   0.87922 0.65275 0.66105 1.000
Cu22    Cu   0.30852 0.44402 0.82885 1.000
Cu23    Cu   0.15237 0.35076 0.63621 1.000
Cu24    Cu   0.34559 0.14036 0.59634 1.000
Cu25    Cu   0.15303 0.12226 0.96809 1.000
Cu26    Cu   0.64867 0.94953 0.71831 1.000
Cu27    Cu   0.86865 0.87959 0.85129 1.000
Cu28    Cu   0.45608 0.35223 0.39484 1.000
Cu29    Cu   0.04475 0.37473 0.09301 1.000
Cu30    Cu   0.33722 0.14517 0.14827 1.000
Cu31    Cu   0.62133 0.14039 0.88437 1.000
Cu32    Cu   0.94617 0.18167 0.55747 1.000
O33     O    0.81406 0.79646 0.26897 1.000
O34     O    0.48989 0.46951 0.00621 1.000
O35     O    0.49037 0.98134 0.53211 1.000
O36     O    0.96372 0.4692 0.55363 1.000
O37     O    0.46031 0.97168 0.04566 1.000
O38     O    0.75981 0.23484 0.2503 1.000
O39     O    0.71814 0.72226 0.78631 1.000
O40     O    0.25175 0.72511 0.75011 1.000
O41     O    0.94557 0.49915 0.94972 1.000
O42     O    0.19332 0.70989 0.24792 1.000
O43     O    0.09785 0.04108 0.50153 1.000
O44     O    0.23768 0.22185 0.79663 1.000
O45     O    0.96298 0.98392 0.00409 1.000
O46     O    0.24536 0.33568 0.19058 1.000
O47     O    0.7155 0.20986 0.67307 1.000
O48     O    0.54598 0.52507 0.45634 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.99'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20954 0.23745 0.37978 1.000
Cu2     Cu   0.63138 0.67443 0.31939 1.000
Cu3     Cu   0.86759 0.66213 0.09039 1.000
Cu4     Cu   0.87642 0.39906 0.34339 1.000
Cu5     Cu   0.68589 0.34797 0.03109 1.000
Cu6     Cu   0.9281 0.11344 0.17478 1.000
Cu7     Cu   0.69987 0.07652 0.43219 1.000
Cu8     Cu   0.62298 0.86248 0.15384 1.000
Cu9     Cu   0.92754 0.89345 0.43169 1.000
Cu10    Cu   0.36223 0.80383 0.91837 1.000
Cu11    Cu   0.11102 0.79376 0.57921 1.000
Cu12    Cu   0.31858 0.60744 0.53305 1.000
Cu13    Cu   0.09972 0.62073 0.82549 1.000
Cu14    Cu   0.85354 0.38558 0.74368 1.000
Cu15    Cu   0.55075 0.38342 0.6554 1.000
Cu16    Cu   0.34553 0.83522 0.37703 1.000
Cu17    Cu   0.10285 0.84043 0.11232 1.000
Cu18    Cu   0.38464 0.5269 0.20119 1.000
Cu19    Cu   0.06135 0.59386 0.3898 1.000
Cu20    Cu   0.62655 0.63312 0.96617 1.000
Cu21    Cu   0.8783 0.65301 0.6608 1.000
Cu22    Cu   0.30819 0.44474 0.82851 1.000
Cu23    Cu   0.15277 0.35114 0.63607 1.000
Cu24    Cu   0.34525 0.1407 0.59695 1.000
Cu25    Cu   0.15283 0.12238 0.96802 1.000
Cu26    Cu   0.64914 0.94932 0.7193 1.000
Cu27    Cu   0.86864 0.87976 0.85159 1.000
Cu28    Cu   0.45687 0.35162 0.39485 1.000
Cu29    Cu   0.0442 0.37452 0.09274 1.000
Cu30    Cu   0.33727 0.14615 0.14948 1.000
Cu31    Cu   0.6213 0.1409 0.88464 1.000
Cu32    Cu   0.94658 0.18078 0.55583 1.000
O33     O    0.8154 0.79654 0.26931 1.000
O34     O    0.49023 0.4701 0.00481 1.000
O35     O    0.48951 0.98199 0.53412 1.000
O36     O    0.96239 0.46924 0.55591 1.000
O37     O    0.45984 0.97166 0.04555 1.000
O38     O    0.76134 0.23453 0.25006 1.000
O39     O    0.71806 0.7217 0.786 1.000
O40     O    0.25159 0.72438 0.74983 1.000
O41     O    0.94434 0.49828 0.94933 1.000
O42     O    0.19199 0.70989 0.24752 1.000
O43     O    0.09846 0.0406 0.50034 1.000
O44     O    0.23736 0.22136 0.79681 1.000
O45     O    0.96369 0.98473 0.00366 1.000
O46     O    0.24458 0.3365 0.19018 1.000
O47     O    0.71612 0.20908 0.67181 1.000
O48     O    0.54617 0.52526 0.45653 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.100'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20989 0.2383 0.37977 1.000
Cu2     Cu   0.63163 0.67359 0.32002 1.000
Cu3     Cu   0.86759 0.66267 0.0903 1.000
Cu4     Cu   0.87679 0.39959 0.34358 1.000
Cu5     Cu   0.68648 0.34777 0.03003 1.000
Cu6     Cu   0.92878 0.1129 0.175 1.000
Cu7     Cu   0.70075 0.07606 0.43269 1.000
Cu8     Cu   0.62337 0.86347 0.15353 1.000
Cu9     Cu   0.92707 0.89505 0.43125 1.000
Cu10    Cu   0.36223 0.8033 0.9192 1.000
Cu11    Cu   0.11206 0.79361 0.57981 1.000
Cu12    Cu   0.31857 0.6064 0.53202 1.000
Cu13    Cu   0.09945 0.62047 0.82535 1.000
Cu14    Cu   0.85269 0.38621 0.74314 1.000
Cu15    Cu   0.5499 0.38375 0.65567 1.000
Cu16    Cu   0.34534 0.83481 0.37681 1.000
Cu17    Cu   0.10242 0.84002 0.11202 1.000
Cu18    Cu   0.38493 0.52545 0.20155 1.000
Cu19    Cu   0.06045 0.59289 0.38966 1.000
Cu20    Cu   0.62617 0.63365 0.96662 1.000
Cu21    Cu   0.87737 0.65329 0.66054 1.000
Cu22    Cu   0.30789 0.44545 0.8282 1.000
Cu23    Cu   0.15317 0.35153 0.63592 1.000
Cu24    Cu   0.34494 0.14103 0.59759 1.000
Cu25    Cu   0.15259 0.12249 0.96793 1.000
Cu26    Cu   0.6496 0.94907 0.72024 1.000
Cu27    Cu   0.86862 0.87991 0.85189 1.000
Cu28    Cu   0.45766 0.35097 0.39486 1.000
Cu29    Cu   0.04365 0.37431 0.09248 1.000
Cu30    Cu   0.33735 0.14712 0.1507 1.000
Cu31    Cu   0.62126 0.14143 0.88491 1.000
Cu32    Cu   0.94698 0.17986 0.5542 1.000
O33     O    0.81668 0.79659 0.2696 1.000
O34     O    0.49056 0.47065 0.00339 1.000
O35     O    0.48865 0.98263 0.53608 1.000
O36     O    0.96107 0.46932 0.5581 1.000
O37     O    0.45938 0.97167 0.04543 1.000
O38     O    0.76285 0.23423 0.24983 1.000
O39     O    0.71795 0.72126 0.78567 1.000
O40     O    0.25159 0.72371 0.74944 1.000
O41     O    0.94309 0.49745 0.94887 1.000
O42     O    0.19075 0.70985 0.24718 1.000
O43     O    0.0991 0.04006 0.49911 1.000
O44     O    0.23709 0.22091 0.79692 1.000
O45     O    0.96455 0.98556 0.00326 1.000
O46     O    0.24377 0.33736 0.18976 1.000
O47     O    0.71675 0.20832 0.67057 1.000
O48     O    0.54639 0.52557 0.45681 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.101'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21021 0.23914 0.37975 1.000
Cu2     Cu   0.63187 0.67272 0.32068 1.000
Cu3     Cu   0.8676 0.6632 0.09022 1.000
Cu4     Cu   0.87715 0.40012 0.34378 1.000
Cu5     Cu   0.68708 0.34759 0.02899 1.000
Cu6     Cu   0.92945 0.11236 0.17523 1.000
Cu7     Cu   0.70161 0.07561 0.4332 1.000
Cu8     Cu   0.62377 0.8645 0.15321 1.000
Cu9     Cu   0.9266 0.89667 0.43079 1.000
Cu10    Cu   0.36223 0.80279 0.92005 1.000
Cu11    Cu   0.11312 0.79348 0.58044 1.000
Cu12    Cu   0.31859 0.60534 0.531 1.000
Cu13    Cu   0.09914 0.62018 0.82525 1.000
Cu14    Cu   0.85183 0.38682 0.74263 1.000
Cu15    Cu   0.54904 0.38408 0.65594 1.000
Cu16    Cu   0.34516 0.83441 0.37658 1.000
Cu17    Cu   0.10197 0.83964 0.11172 1.000
Cu18    Cu   0.38522 0.52401 0.20189 1.000
Cu19    Cu   0.05955 0.59193 0.38952 1.000
Cu20    Cu   0.62577 0.63418 0.96705 1.000
Cu21    Cu   0.87642 0.65356 0.66026 1.000
Cu22    Cu   0.30763 0.44616 0.8279 1.000
Cu23    Cu   0.15356 0.35193 0.63577 1.000
Cu24    Cu   0.34463 0.14134 0.59824 1.000
Cu25    Cu   0.15233 0.12258 0.96782 1.000
Cu26    Cu   0.65003 0.9488 0.72115 1.000
Cu27    Cu   0.8686 0.88004 0.8522 1.000
Cu28    Cu   0.45845 0.35029 0.39486 1.000
Cu29    Cu   0.04312 0.3741 0.09222 1.000
Cu30    Cu   0.33748 0.14807 0.15191 1.000
Cu31    Cu   0.6212 0.14195 0.88518 1.000
Cu32    Cu   0.94736 0.17893 0.55256 1.000
O33     O    0.81788 0.7966 0.26984 1.000
O34     O    0.49086 0.47117 0.00195 1.000
O35     O    0.48782 0.98325 0.538 1.000
O36     O    0.95977 0.46942 0.56017 1.000
O37     O    0.45893 0.97171 0.04532 1.000
O38     O    0.76433 0.23394 0.24959 1.000
O39     O    0.71782 0.72094 0.78533 1.000
O40     O    0.25175 0.7231 0.74896 1.000
O41     O    0.94182 0.49667 0.94834 1.000
O42     O    0.1896 0.70975 0.24691 1.000
O43     O    0.09974 0.03945 0.49786 1.000
O44     O    0.23688 0.2205 0.79696 1.000
O45     O    0.96556 0.98641 0.00289 1.000
O46     O    0.24293 0.33825 0.18932 1.000
O47     O    0.7174 0.20756 0.66937 1.000
O48     O    0.54663 0.52598 0.45718 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.102'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21051 0.23997 0.37975 1.000
Cu2     Cu   0.63213 0.67182 0.32137 1.000
Cu3     Cu   0.86763 0.66372 0.09015 1.000
Cu4     Cu   0.8775 0.40062 0.34398 1.000
Cu5     Cu   0.68767 0.34742 0.02798 1.000
Cu6     Cu   0.9301 0.11183 0.17546 1.000
Cu7     Cu   0.70245 0.07517 0.4337 1.000
Cu8     Cu   0.62416 0.86557 0.15286 1.000
Cu9     Cu   0.92612 0.89832 0.43031 1.000
Cu10    Cu   0.36223 0.80229 0.9209 1.000
Cu11    Cu   0.1142 0.79336 0.58108 1.000
Cu12    Cu   0.31862 0.60425 0.52998 1.000
Cu13    Cu   0.09878 0.61987 0.82519 1.000
Cu14    Cu   0.85094 0.38742 0.74215 1.000
Cu15    Cu   0.5482 0.3844 0.65622 1.000
Cu16    Cu   0.34498 0.83402 0.37635 1.000
Cu17    Cu   0.10152 0.83927 0.11139 1.000
Cu18    Cu   0.3855 0.52259 0.20223 1.000
Cu19    Cu   0.05866 0.59097 0.38938 1.000
Cu20    Cu   0.62535 0.63472 0.96747 1.000
Cu21    Cu   0.87546 0.65384 0.65997 1.000
Cu22    Cu   0.30739 0.44687 0.82763 1.000
Cu23    Cu   0.15393 0.35233 0.63561 1.000
Cu24    Cu   0.34434 0.14165 0.59892 1.000
Cu25    Cu   0.15205 0.12267 0.96769 1.000
Cu26    Cu   0.65045 0.94851 0.72201 1.000
Cu27    Cu   0.86858 0.88015 0.85251 1.000
Cu28    Cu   0.45923 0.34956 0.39487 1.000
Cu29    Cu   0.0426 0.37388 0.09196 1.000
Cu30    Cu   0.33764 0.149 0.15312 1.000
Cu31    Cu   0.62114 0.14247 0.88546 1.000
Cu32    Cu   0.94772 0.17799 0.55093 1.000
O33     O    0.81898 0.79657 0.27003 1.000
O34     O    0.49115 0.47164 0.00049 1.000
O35     O    0.487 0.98386 0.53985 1.000
O36     O    0.9585 0.46955 0.56212 1.000
O37     O    0.45849 0.97177 0.04522 1.000
O38     O    0.76577 0.23366 0.24936 1.000
O39     O    0.71766 0.72075 0.78498 1.000
O40     O    0.25208 0.72257 0.74839 1.000
O41     O    0.94054 0.49594 0.94775 1.000
O42     O    0.18854 0.70958 0.24671 1.000
O43     O    0.1004 0.03878 0.49659 1.000
O44     O    0.23672 0.22015 0.79694 1.000
O45     O    0.96671 0.98729 0.00254 1.000
O46     O    0.24206 0.33917 0.18887 1.000
O47     O    0.71806 0.20683 0.66819 1.000
O48     O    0.54689 0.52648 0.45764 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.103'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21078 0.24079 0.37975 1.000
Cu2     Cu   0.63239 0.6709 0.32207 1.000
Cu3     Cu   0.86766 0.66424 0.09009 1.000
Cu4     Cu   0.87784 0.40111 0.34419 1.000
Cu5     Cu   0.68827 0.34728 0.02699 1.000
Cu6     Cu   0.93075 0.1113 0.17569 1.000
Cu7     Cu   0.70326 0.07474 0.4342 1.000
Cu8     Cu   0.62456 0.86668 0.1525 1.000
Cu9     Cu   0.92565 0.89998 0.42983 1.000
Cu10    Cu   0.36224 0.80182 0.92176 1.000
Cu11    Cu   0.1153 0.79326 0.58173 1.000
Cu12    Cu   0.31867 0.60315 0.52898 1.000
Cu13    Cu   0.09838 0.61953 0.82518 1.000
Cu14    Cu   0.85004 0.388 0.7417 1.000
Cu15    Cu   0.54736 0.38471 0.6565 1.000
Cu16    Cu   0.34481 0.83364 0.37613 1.000
Cu17    Cu   0.10105 0.83893 0.11105 1.000
Cu18    Cu   0.38577 0.52119 0.20254 1.000
Cu19    Cu   0.05779 0.59002 0.38924 1.000
Cu20    Cu   0.62493 0.63527 0.96788 1.000
Cu21    Cu   0.87449 0.65413 0.65965 1.000
Cu22    Cu   0.30719 0.44756 0.82738 1.000
Cu23    Cu   0.15429 0.35275 0.63545 1.000
Cu24    Cu   0.34407 0.14195 0.59961 1.000
Cu25    Cu   0.15173 0.12274 0.96755 1.000
Cu26    Cu   0.65085 0.94819 0.72283 1.000
Cu27    Cu   0.86856 0.88023 0.85283 1.000
Cu28    Cu   0.46001 0.34881 0.39487 1.000
Cu29    Cu   0.04209 0.37367 0.09171 1.000
Cu30    Cu   0.33784 0.14991 0.15431 1.000
Cu31    Cu   0.62106 0.14299 0.88573 1.000
Cu32    Cu   0.94807 0.17705 0.5493 1.000
O33     O    0.81998 0.79651 0.27017 1.000
O34     O    0.49141 0.47207 0.99903 1.000
O35     O    0.48621 0.98444 0.54165 1.000
O36     O    0.95727 0.46971 0.56392 1.000
O37     O    0.45806 0.97187 0.04513 1.000
O38     O    0.76718 0.23341 0.24914 1.000
O39     O    0.71747 0.72069 0.78463 1.000
O40     O    0.25258 0.72209 0.74775 1.000
O41     O    0.93924 0.49526 0.94711 1.000
O42     O    0.18758 0.70936 0.24657 1.000
O43     O    0.10108 0.03804 0.49529 1.000
O44     O    0.23661 0.21984 0.79685 1.000
O45     O    0.968 0.98816 0.00221 1.000
O46     O    0.24117 0.34012 0.18841 1.000
O47     O    0.71873 0.2061 0.66705 1.000
O48     O    0.54717 0.52706 0.45818 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.104'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21103 0.2416 0.37976 1.000
Cu2     Cu   0.63266 0.66996 0.32279 1.000
Cu3     Cu   0.86771 0.66474 0.09003 1.000
Cu4     Cu   0.87817 0.40158 0.3444 1.000
Cu5     Cu   0.68887 0.34715 0.02603 1.000
Cu6     Cu   0.93139 0.11078 0.17593 1.000
Cu7     Cu   0.70406 0.07432 0.4347 1.000
Cu8     Cu   0.62495 0.86781 0.15213 1.000
Cu9     Cu   0.92517 0.90165 0.42933 1.000
Cu10    Cu   0.36225 0.80136 0.92262 1.000
Cu11    Cu   0.11641 0.79318 0.5824 1.000
Cu12    Cu   0.31874 0.60203 0.52798 1.000
Cu13    Cu   0.09794 0.61917 0.82521 1.000
Cu14    Cu   0.84912 0.38856 0.74128 1.000
Cu15    Cu   0.54652 0.38502 0.65678 1.000
Cu16    Cu   0.34464 0.83328 0.3759 1.000
Cu17    Cu   0.10057 0.8386 0.11069 1.000
Cu18    Cu   0.38604 0.51981 0.20284 1.000
Cu19    Cu   0.05694 0.58909 0.3891 1.000
Cu20    Cu   0.62449 0.63582 0.96827 1.000
Cu21    Cu   0.87351 0.65441 0.65931 1.000
Cu22    Cu   0.30702 0.44825 0.82715 1.000
Cu23    Cu   0.15464 0.35318 0.63528 1.000
Cu24    Cu   0.34381 0.14223 0.60033 1.000
Cu25    Cu   0.1514 0.12279 0.96739 1.000
Cu26    Cu   0.65124 0.94785 0.72362 1.000
Cu27    Cu   0.86853 0.8803 0.85315 1.000
Cu28    Cu   0.46079 0.34803 0.39487 1.000
Cu29    Cu   0.04159 0.37346 0.09147 1.000
Cu30    Cu   0.33807 0.15079 0.1555 1.000
Cu31    Cu   0.62096 0.14351 0.88601 1.000
Cu32    Cu   0.94839 0.17609 0.54768 1.000
O33     O    0.82088 0.79641 0.27026 1.000
O34     O    0.49163 0.47244 0.99757 1.000
O35     O    0.48544 0.985 0.54338 1.000
O36     O    0.95609 0.4699 0.56558 1.000
O37     O    0.45765 0.972 0.04505 1.000
O38     O    0.76853 0.23319 0.24892 1.000
O39     O    0.71725 0.72077 0.78428 1.000
O40     O    0.25322 0.72166 0.74705 1.000
O41     O    0.93794 0.49464 0.94641 1.000
O42     O    0.18671 0.70908 0.24651 1.000
O43     O    0.10177 0.03724 0.49398 1.000
O44     O    0.23656 0.21959 0.7967 1.000
O45     O    0.96942 0.98904 0.00189 1.000
O46     O    0.24026 0.34109 0.18792 1.000
O47     O    0.71941 0.2054 0.66595 1.000
O48     O    0.54745 0.52771 0.45882 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.105'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21124 0.24239 0.37978 1.000
Cu2     Cu   0.63293 0.66901 0.32352 1.000
Cu3     Cu   0.86777 0.66523 0.08999 1.000
Cu4     Cu   0.87847 0.40203 0.34461 1.000
Cu5     Cu   0.68948 0.34704 0.0251 1.000
Cu6     Cu   0.93202 0.11026 0.17617 1.000
Cu7     Cu   0.70482 0.0739 0.4352 1.000
Cu8     Cu   0.62534 0.86897 0.15175 1.000
Cu9     Cu   0.92471 0.90333 0.42883 1.000
Cu10    Cu   0.36227 0.80093 0.92349 1.000
Cu11    Cu   0.11753 0.79312 0.58307 1.000
Cu12    Cu   0.31882 0.6009 0.527 1.000
Cu13    Cu   0.09747 0.6188 0.82527 1.000
Cu14    Cu   0.84818 0.38909 0.7409 1.000
Cu15    Cu   0.5457 0.38533 0.65707 1.000
Cu16    Cu   0.34447 0.83293 0.37567 1.000
Cu17    Cu   0.10009 0.8383 0.11032 1.000
Cu18    Cu   0.38631 0.51844 0.20312 1.000
Cu19    Cu   0.0561 0.58818 0.38897 1.000
Cu20    Cu   0.62405 0.63637 0.96865 1.000
Cu21    Cu   0.87254 0.65471 0.65896 1.000
Cu22    Cu   0.30688 0.44894 0.82694 1.000
Cu23    Cu   0.15497 0.35361 0.6351 1.000
Cu24    Cu   0.34356 0.14251 0.60106 1.000
Cu25    Cu   0.15105 0.12284 0.96722 1.000
Cu26    Cu   0.6516 0.94749 0.72435 1.000
Cu27    Cu   0.86851 0.88035 0.85348 1.000
Cu28    Cu   0.46157 0.34721 0.39487 1.000
Cu29    Cu   0.04111 0.37326 0.09122 1.000
Cu30    Cu   0.33834 0.15165 0.15667 1.000
Cu31    Cu   0.62085 0.14401 0.88628 1.000
Cu32    Cu   0.9487 0.17514 0.54607 1.000
O33     O    0.82166 0.79627 0.2703 1.000
O34     O    0.49182 0.47275 0.99611 1.000
O35     O    0.48471 0.98552 0.54504 1.000
O36     O    0.95496 0.47012 0.56708 1.000
O37     O    0.45725 0.97215 0.04498 1.000
O38     O    0.76983 0.23298 0.24872 1.000
O39     O    0.71699 0.72098 0.78394 1.000
O40     O    0.25402 0.72128 0.74631 1.000
O41     O    0.93663 0.49407 0.94567 1.000
O42     O    0.18594 0.70874 0.24652 1.000
O43     O    0.10247 0.03638 0.49266 1.000
O44     O    0.23656 0.2194 0.79648 1.000
O45     O    0.97096 0.98991 0.00157 1.000
O46     O    0.23932 0.34208 0.18743 1.000
O47     O    0.7201 0.20472 0.66487 1.000
O48     O    0.54773 0.52841 0.45954 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.106'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21143 0.24317 0.37982 1.000
Cu2     Cu   0.63322 0.66806 0.32426 1.000
Cu3     Cu   0.86784 0.6657 0.08996 1.000
Cu4     Cu   0.87876 0.40245 0.34482 1.000
Cu5     Cu   0.69008 0.34695 0.02419 1.000
Cu6     Cu   0.93263 0.10974 0.17641 1.000
Cu7     Cu   0.70555 0.07351 0.43569 1.000
Cu8     Cu   0.62574 0.87016 0.15135 1.000
Cu9     Cu   0.92425 0.90502 0.42832 1.000
Cu10    Cu   0.36229 0.80051 0.92436 1.000
Cu11    Cu   0.11865 0.79308 0.58375 1.000
Cu12    Cu   0.31892 0.59975 0.52603 1.000
Cu13    Cu   0.09695 0.61841 0.82538 1.000
Cu14    Cu   0.84722 0.3896 0.74055 1.000
Cu15    Cu   0.54489 0.38562 0.65736 1.000
Cu16    Cu   0.34431 0.83259 0.37544 1.000
Cu17    Cu   0.0996 0.83801 0.10994 1.000
Cu18    Cu   0.38658 0.51711 0.20338 1.000
Cu19    Cu   0.05529 0.58728 0.38883 1.000
Cu20    Cu   0.6236 0.63694 0.96902 1.000
Cu21    Cu   0.87156 0.65501 0.65858 1.000
Cu22    Cu   0.30678 0.44961 0.82675 1.000
Cu23    Cu   0.15529 0.35405 0.63492 1.000
Cu24    Cu   0.34333 0.14277 0.60181 1.000
Cu25    Cu   0.15067 0.12288 0.96704 1.000
Cu26    Cu   0.65193 0.9471 0.72504 1.000
Cu27    Cu   0.86849 0.88038 0.85382 1.000
Cu28    Cu   0.46235 0.34637 0.39488 1.000
Cu29    Cu   0.04063 0.37306 0.09098 1.000
Cu30    Cu   0.33865 0.15248 0.15782 1.000
Cu31    Cu   0.62073 0.14451 0.88655 1.000
Cu32    Cu   0.949 0.17418 0.54448 1.000
O33     O    0.82232 0.79609 0.27028 1.000
O34     O    0.49198 0.473 0.99466 1.000
O35     O    0.48402 0.98601 0.54662 1.000
O36     O    0.9539 0.47037 0.5684 1.000
O37     O    0.45687 0.97234 0.04493 1.000
O38     O    0.77107 0.23281 0.24852 1.000
O39     O    0.71668 0.72134 0.78362 1.000
O40     O    0.25495 0.72093 0.74553 1.000
O41     O    0.93533 0.49355 0.94488 1.000
O42     O    0.18526 0.70834 0.24661 1.000
O43     O    0.10318 0.03546 0.49133 1.000
O44     O    0.2366 0.21927 0.79621 1.000
O45     O    0.97261 0.99077 0.00126 1.000
O46     O    0.23837 0.34308 0.18692 1.000
O47     O    0.7208 0.20406 0.66383 1.000
O48     O    0.54801 0.52915 0.46034 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.107'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2116 0.24394 0.37986 1.000
Cu2     Cu   0.63352 0.6671 0.32501 1.000
Cu3     Cu   0.86792 0.66616 0.08993 1.000
Cu4     Cu   0.87904 0.40285 0.34504 1.000
Cu5     Cu   0.69068 0.34689 0.02332 1.000
Cu6     Cu   0.93324 0.10923 0.17665 1.000
Cu7     Cu   0.70626 0.07312 0.43618 1.000
Cu8     Cu   0.62613 0.87136 0.15096 1.000
Cu9     Cu   0.9238 0.9067 0.4278 1.000
Cu10    Cu   0.3623 0.80011 0.92522 1.000
Cu11    Cu   0.11978 0.79306 0.58443 1.000
Cu12    Cu   0.31904 0.59859 0.52508 1.000
Cu13    Cu   0.0964 0.618 0.82552 1.000
Cu14    Cu   0.84625 0.39008 0.74023 1.000
Cu15    Cu   0.54408 0.38592 0.65766 1.000
Cu16    Cu   0.34416 0.83226 0.37521 1.000
Cu17    Cu   0.0991 0.83775 0.10954 1.000
Cu18    Cu   0.38684 0.51579 0.20362 1.000
Cu19    Cu   0.0545 0.58641 0.38871 1.000
Cu20    Cu   0.62315 0.63751 0.96937 1.000
Cu21    Cu   0.87058 0.65532 0.65819 1.000
Cu22    Cu   0.30671 0.45027 0.82658 1.000
Cu23    Cu   0.15559 0.35449 0.63473 1.000
Cu24    Cu   0.34311 0.14302 0.60257 1.000
Cu25    Cu   0.15029 0.12291 0.96684 1.000
Cu26    Cu   0.65225 0.9467 0.72569 1.000
Cu27    Cu   0.86847 0.88039 0.85416 1.000
Cu28    Cu   0.46312 0.34551 0.39489 1.000
Cu29    Cu   0.04016 0.37287 0.09074 1.000
Cu30    Cu   0.33898 0.15328 0.15895 1.000
Cu31    Cu   0.62059 0.145 0.88681 1.000
Cu32    Cu   0.94927 0.17322 0.5429 1.000
O33     O    0.82286 0.79587 0.27022 1.000
O34     O    0.49209 0.47318 0.99322 1.000
O35     O    0.48336 0.98647 0.54813 1.000
O36     O    0.95291 0.47064 0.56953 1.000
O37     O    0.4565 0.97257 0.0449 1.000
O38     O    0.77226 0.23267 0.24833 1.000
O39     O    0.71634 0.72183 0.78332 1.000
O40     O    0.25601 0.72061 0.74473 1.000
O41     O    0.93402 0.49309 0.94407 1.000
O42     O    0.18468 0.70789 0.24676 1.000
O43     O    0.10391 0.03449 0.49 1.000
O44     O    0.2367 0.2192 0.79587 1.000
O45     O    0.97436 0.9916 0.00095 1.000
O46     O    0.2374 0.34409 0.1864 1.000
O47     O    0.7215 0.20342 0.66283 1.000
O48     O    0.54826 0.52991 0.46123 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.108'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21173 0.2447 0.37991 1.000
Cu2     Cu   0.63384 0.66614 0.32575 1.000
Cu3     Cu   0.868 0.6666 0.08991 1.000
Cu4     Cu   0.87929 0.40323 0.34525 1.000
Cu5     Cu   0.69129 0.34686 0.02249 1.000
Cu6     Cu   0.93383 0.10873 0.1769 1.000
Cu7     Cu   0.70693 0.07275 0.43667 1.000
Cu8     Cu   0.62652 0.87258 0.15055 1.000
Cu9     Cu   0.92337 0.90838 0.42728 1.000
Cu10    Cu   0.36232 0.79973 0.92609 1.000
Cu11    Cu   0.1209 0.79306 0.58511 1.000
Cu12    Cu   0.31916 0.59742 0.52413 1.000
Cu13    Cu   0.09583 0.61759 0.8257 1.000
Cu14    Cu   0.84525 0.39054 0.73995 1.000
Cu15    Cu   0.54329 0.3862 0.65796 1.000
Cu16    Cu   0.344 0.83195 0.37498 1.000
Cu17    Cu   0.0986 0.8375 0.10914 1.000
Cu18    Cu   0.38709 0.5145 0.20384 1.000
Cu19    Cu   0.05374 0.58556 0.38858 1.000
Cu20    Cu   0.62269 0.63808 0.9697 1.000
Cu21    Cu   0.8696 0.65563 0.65778 1.000
Cu22    Cu   0.30667 0.45092 0.82644 1.000
Cu23    Cu   0.15587 0.35494 0.63453 1.000
Cu24    Cu   0.34291 0.14327 0.60335 1.000
Cu25    Cu   0.1499 0.12293 0.96662 1.000
Cu26    Cu   0.65254 0.94628 0.72629 1.000
Cu27    Cu   0.86846 0.88038 0.85452 1.000
Cu28    Cu   0.4639 0.34462 0.3949 1.000
Cu29    Cu   0.0397 0.37268 0.0905 1.000
Cu30    Cu   0.33935 0.15406 0.16006 1.000
Cu31    Cu   0.62044 0.14548 0.88707 1.000
Cu32    Cu   0.94953 0.17227 0.54134 1.000
O33     O    0.82326 0.79562 0.2701 1.000
O34     O    0.49217 0.47329 0.99179 1.000
O35     O    0.48275 0.98689 0.54956 1.000
O36     O    0.95201 0.47094 0.57048 1.000
O37     O    0.45616 0.97282 0.04489 1.000
O38     O    0.77337 0.23257 0.24816 1.000
O39     O    0.71595 0.72247 0.78305 1.000
O40     O    0.25718 0.7203 0.74392 1.000
O41     O    0.93273 0.49269 0.94323 1.000
O42     O    0.18419 0.70738 0.24698 1.000
O43     O    0.10464 0.03346 0.48866 1.000
O44     O    0.23684 0.21919 0.79548 1.000
O45     O    0.97618 0.99239 0.00063 1.000
O46     O    0.23642 0.3451 0.18587 1.000
O47     O    0.72222 0.2028 0.66186 1.000
O48     O    0.5485 0.53068 0.46221 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.109'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21184 0.24544 0.37997 1.000
Cu2     Cu   0.63416 0.66518 0.3265 1.000
Cu3     Cu   0.8681 0.66702 0.08989 1.000
Cu4     Cu   0.87951 0.40357 0.34547 1.000
Cu5     Cu   0.69189 0.34685 0.02168 1.000
Cu6     Cu   0.93441 0.10823 0.17715 1.000
Cu7     Cu   0.70757 0.07239 0.43715 1.000
Cu8     Cu   0.62691 0.87381 0.15015 1.000
Cu9     Cu   0.92295 0.91005 0.42675 1.000
Cu10    Cu   0.36234 0.79937 0.92695 1.000
Cu11    Cu   0.12203 0.79308 0.58579 1.000
Cu12    Cu   0.31931 0.59624 0.5232 1.000
Cu13    Cu   0.09523 0.61717 0.8259 1.000
Cu14    Cu   0.84423 0.39096 0.73971 1.000
Cu15    Cu   0.54251 0.38648 0.65826 1.000
Cu16    Cu   0.34385 0.83165 0.37475 1.000
Cu17    Cu   0.0981 0.83728 0.10872 1.000
Cu18    Cu   0.38735 0.51324 0.20404 1.000
Cu19    Cu   0.053 0.58475 0.38847 1.000
Cu20    Cu   0.62222 0.63867 0.97002 1.000
Cu21    Cu   0.86863 0.65595 0.65736 1.000
Cu22    Cu   0.30667 0.45156 0.82632 1.000
Cu23    Cu   0.15613 0.35539 0.63433 1.000
Cu24    Cu   0.34272 0.1435 0.60414 1.000
Cu25    Cu   0.14949 0.12295 0.96639 1.000
Cu26    Cu   0.6528 0.94585 0.72685 1.000
Cu27    Cu   0.86846 0.88035 0.85488 1.000
Cu28    Cu   0.46469 0.34372 0.39492 1.000
Cu29    Cu   0.03925 0.3725 0.09026 1.000
Cu30    Cu   0.33974 0.15481 0.16115 1.000
Cu31    Cu   0.62027 0.14595 0.88732 1.000
Cu32    Cu   0.94978 0.17131 0.5398 1.000
O33     O    0.82354 0.79533 0.26995 1.000
O34     O    0.4922 0.47333 0.99038 1.000
O35     O    0.48218 0.98727 0.55092 1.000
O36     O    0.95119 0.47127 0.57123 1.000
O37     O    0.45584 0.97311 0.04491 1.000
O38     O    0.77442 0.23249 0.248 1.000
O39     O    0.71551 0.72325 0.7828 1.000
O40     O    0.25845 0.72 0.74312 1.000
O41     O    0.93144 0.49235 0.94236 1.000
O42     O    0.18379 0.70683 0.24726 1.000
O43     O    0.10539 0.03239 0.48732 1.000
O44     O    0.23702 0.21925 0.79505 1.000
O45     O    0.97808 0.99314 0.00031 1.000
O46     O    0.23543 0.34611 0.18533 1.000
O47     O    0.72294 0.2022 0.66093 1.000
O48     O    0.5487 0.53144 0.46327 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.110'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21193 0.24617 0.38004 1.000
Cu2     Cu   0.6345 0.66423 0.32724 1.000
Cu3     Cu   0.86821 0.66743 0.08988 1.000
Cu4     Cu   0.87972 0.40389 0.34569 1.000
Cu5     Cu   0.6925 0.34687 0.02091 1.000
Cu6     Cu   0.93498 0.10774 0.1774 1.000
Cu7     Cu   0.70817 0.07205 0.43763 1.000
Cu8     Cu   0.6273 0.87506 0.14974 1.000
Cu9     Cu   0.92255 0.91171 0.42622 1.000
Cu10    Cu   0.36236 0.79902 0.92781 1.000
Cu11    Cu   0.12314 0.79312 0.58647 1.000
Cu12    Cu   0.31946 0.59504 0.52229 1.000
Cu13    Cu   0.0946 0.61674 0.82613 1.000
Cu14    Cu   0.84319 0.39135 0.73951 1.000
Cu15    Cu   0.54174 0.38675 0.65856 1.000
Cu16    Cu   0.34371 0.83136 0.37452 1.000
Cu17    Cu   0.0976 0.83707 0.1083 1.000
Cu18    Cu   0.3876 0.512 0.20422 1.000
Cu19    Cu   0.0523 0.58396 0.38836 1.000
Cu20    Cu   0.62176 0.63926 0.97033 1.000
Cu21    Cu   0.86765 0.65627 0.65691 1.000
Cu22    Cu   0.3067 0.45219 0.82622 1.000
Cu23    Cu   0.15637 0.35584 0.63412 1.000
Cu24    Cu   0.34255 0.14372 0.60494 1.000
Cu25    Cu   0.14909 0.12297 0.96615 1.000
Cu26    Cu   0.65304 0.9454 0.72736 1.000
Cu27    Cu   0.86847 0.88031 0.85526 1.000
Cu28    Cu   0.46547 0.3428 0.39494 1.000
Cu29    Cu   0.03881 0.37233 0.09001 1.000
Cu30    Cu   0.34017 0.15553 0.16222 1.000
Cu31    Cu   0.62009 0.1464 0.88755 1.000
Cu32    Cu   0.95002 0.17037 0.53829 1.000
O33     O    0.82369 0.79501 0.26974 1.000
O34     O    0.4922 0.4733 0.98899 1.000
O35     O    0.48166 0.9876 0.55218 1.000
O36     O    0.95045 0.47162 0.57178 1.000
O37     O    0.45553 0.97343 0.04494 1.000
O38     O    0.7754 0.23246 0.24786 1.000
O39     O    0.71502 0.72417 0.78258 1.000
O40     O    0.25981 0.71969 0.74235 1.000
O41     O    0.93016 0.49205 0.94149 1.000
O42     O    0.18348 0.70624 0.2476 1.000
O43     O    0.10615 0.03127 0.48599 1.000
O44     O    0.23724 0.21937 0.79457 1.000
O45     O    0.98003 0.99383 0.99997 1.000
O46     O    0.23443 0.34711 0.18479 1.000
O47     O    0.72367 0.20163 0.66003 1.000
O48     O    0.54887 0.53218 0.46442 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.111'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21199 0.2469 0.38012 1.000
Cu2     Cu   0.63486 0.66329 0.32797 1.000
Cu3     Cu   0.86832 0.66782 0.08988 1.000
Cu4     Cu   0.87989 0.40418 0.3459 1.000
Cu5     Cu   0.69311 0.34692 0.02016 1.000
Cu6     Cu   0.93554 0.10725 0.17766 1.000
Cu7     Cu   0.70873 0.07172 0.4381 1.000
Cu8     Cu   0.62769 0.87632 0.14933 1.000
Cu9     Cu   0.92217 0.91335 0.42568 1.000
Cu10    Cu   0.36237 0.79869 0.92866 1.000
Cu11    Cu   0.12425 0.79318 0.58714 1.000
Cu12    Cu   0.31963 0.59384 0.52138 1.000
Cu13    Cu   0.09396 0.61631 0.82639 1.000
Cu14    Cu   0.84213 0.3917 0.73935 1.000
Cu15    Cu   0.54099 0.38701 0.65887 1.000
Cu16    Cu   0.34356 0.83108 0.37429 1.000
Cu17    Cu   0.0971 0.83687 0.10787 1.000
Cu18    Cu   0.38785 0.51079 0.20438 1.000
Cu19    Cu   0.05163 0.5832 0.38826 1.000
Cu20    Cu   0.62129 0.63986 0.97063 1.000
Cu21    Cu   0.86669 0.6566 0.65645 1.000
Cu22    Cu   0.30676 0.4528 0.82614 1.000
Cu23    Cu   0.15659 0.3563 0.63391 1.000
Cu24    Cu   0.34239 0.14393 0.60576 1.000
Cu25    Cu   0.14869 0.12298 0.96589 1.000
Cu26    Cu   0.65325 0.94494 0.72782 1.000
Cu27    Cu   0.86848 0.88025 0.85566 1.000
Cu28    Cu   0.46627 0.34186 0.39497 1.000
Cu29    Cu   0.03837 0.37216 0.08977 1.000
Cu30    Cu   0.34062 0.15623 0.16326 1.000
Cu31    Cu   0.61989 0.14684 0.88778 1.000
Cu32    Cu   0.95024 0.16943 0.53679 1.000
O33     O    0.8237 0.79467 0.2695 1.000
O34     O    0.49215 0.47319 0.98762 1.000
O35     O    0.48119 0.98789 0.55337 1.000
O36     O    0.94981 0.47201 0.57213 1.000
O37     O    0.45525 0.97378 0.04501 1.000
O38     O    0.77631 0.23247 0.24772 1.000
O39     O    0.7145 0.72522 0.7824 1.000
O40     O    0.26125 0.71936 0.74161 1.000
O41     O    0.9289 0.49181 0.94061 1.000
O42     O    0.18324 0.70562 0.24799 1.000
O43     O    0.10691 0.03012 0.48465 1.000
O44     O    0.2375 0.21956 0.79406 1.000
O45     O    0.98201 0.99446 0.99961 1.000
O46     O    0.23343 0.34809 0.18424 1.000
O47     O    0.72441 0.20108 0.65916 1.000
O48     O    0.549 0.5329 0.46566 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.112'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21202 0.24761 0.38022 1.000
Cu2     Cu   0.63523 0.66236 0.32869 1.000
Cu3     Cu   0.86844 0.66819 0.08987 1.000
Cu4     Cu   0.88004 0.40443 0.34611 1.000
Cu5     Cu   0.69372 0.347 0.01946 1.000
Cu6     Cu   0.93609 0.10677 0.17791 1.000
Cu7     Cu   0.70925 0.07142 0.43858 1.000
Cu8     Cu   0.62808 0.87759 0.14893 1.000
Cu9     Cu   0.9218 0.91497 0.42513 1.000
Cu10    Cu   0.36239 0.79839 0.92951 1.000
Cu11    Cu   0.12536 0.79326 0.5878 1.000
Cu12    Cu   0.31981 0.59263 0.52049 1.000
Cu13    Cu   0.09329 0.61589 0.82668 1.000
Cu14    Cu   0.84105 0.39202 0.73922 1.000
Cu15    Cu   0.54025 0.38726 0.65918 1.000
Cu16    Cu   0.34342 0.83082 0.37406 1.000
Cu17    Cu   0.0966 0.83669 0.10743 1.000
Cu18    Cu   0.3881 0.50961 0.20452 1.000
Cu19    Cu   0.05099 0.58248 0.38816 1.000
Cu20    Cu   0.62082 0.64046 0.97091 1.000
Cu21    Cu   0.86573 0.65694 0.65597 1.000
Cu22    Cu   0.30685 0.45341 0.82609 1.000
Cu23    Cu   0.15679 0.35677 0.63368 1.000
Cu24    Cu   0.34225 0.14413 0.60658 1.000
Cu25    Cu   0.14829 0.123 0.96561 1.000
Cu26    Cu   0.65343 0.94447 0.72824 1.000
Cu27    Cu   0.86851 0.88017 0.85606 1.000
Cu28    Cu   0.46707 0.34091 0.395 1.000
Cu29    Cu   0.03793 0.37201 0.08952 1.000
Cu30    Cu   0.3411 0.1569 0.16427 1.000
Cu31    Cu   0.61967 0.14725 0.888 1.000
Cu32    Cu   0.95046 0.16851 0.53532 1.000
O33     O    0.82359 0.7943 0.26922 1.000
O34     O    0.49207 0.47302 0.98627 1.000
O35     O    0.48077 0.98814 0.55448 1.000
O36     O    0.94927 0.47241 0.57228 1.000
O37     O    0.455 0.97417 0.04509 1.000
O38     O    0.77715 0.23251 0.2476 1.000
O39     O    0.71392 0.7264 0.78225 1.000
O40     O    0.26274 0.71901 0.74091 1.000
O41     O    0.92766 0.49162 0.93973 1.000
O42     O    0.18307 0.70496 0.24843 1.000
O43     O    0.10769 0.02892 0.48333 1.000
O44     O    0.23779 0.21981 0.79351 1.000
O45     O    0.984 0.99502 0.99924 1.000
O46     O    0.23243 0.34905 0.1837 1.000
O47     O    0.72516 0.20056 0.65833 1.000
O48     O    0.54908 0.53357 0.46697 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.113'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21203 0.24832 0.38032 1.000
Cu2     Cu   0.63562 0.66144 0.32941 1.000
Cu3     Cu   0.86857 0.66853 0.08987 1.000
Cu4     Cu   0.88016 0.40465 0.34632 1.000
Cu5     Cu   0.69434 0.3471 0.01878 1.000
Cu6     Cu   0.93663 0.10629 0.17817 1.000
Cu7     Cu   0.70973 0.07113 0.43904 1.000
Cu8     Cu   0.62847 0.87886 0.14852 1.000
Cu9     Cu   0.92146 0.91657 0.42457 1.000
Cu10    Cu   0.3624 0.79809 0.93036 1.000
Cu11    Cu   0.12645 0.79337 0.58846 1.000
Cu12    Cu   0.32001 0.59141 0.51961 1.000
Cu13    Cu   0.09262 0.61546 0.82698 1.000
Cu14    Cu   0.83994 0.39231 0.73913 1.000
Cu15    Cu   0.53952 0.38751 0.6595 1.000
Cu16    Cu   0.34329 0.83056 0.37384 1.000
Cu17    Cu   0.09611 0.83652 0.107 1.000
Cu18    Cu   0.38834 0.50846 0.20463 1.000
Cu19    Cu   0.05038 0.58179 0.38808 1.000
Cu20    Cu   0.62035 0.64108 0.97118 1.000
Cu21    Cu   0.86477 0.65729 0.65548 1.000
Cu22    Cu   0.30698 0.45401 0.82605 1.000
Cu23    Cu   0.15698 0.35724 0.63345 1.000
Cu24    Cu   0.34212 0.14433 0.60742 1.000
Cu25    Cu   0.1479 0.12303 0.96531 1.000
Cu26    Cu   0.65358 0.94399 0.72861 1.000
Cu27    Cu   0.86854 0.88008 0.85648 1.000
Cu28    Cu   0.46788 0.33995 0.39504 1.000
Cu29    Cu   0.0375 0.37186 0.08927 1.000
Cu30    Cu   0.3416 0.15755 0.16526 1.000
Cu31    Cu   0.61944 0.14765 0.8882 1.000
Cu32    Cu   0.95067 0.16759 0.53387 1.000
O33     O    0.82334 0.79391 0.26891 1.000
O34     O    0.49195 0.47277 0.98494 1.000
O35     O    0.48039 0.98834 0.5555 1.000
O36     O    0.94881 0.47285 0.57224 1.000
O37     O    0.45476 0.97459 0.0452 1.000
O38     O    0.77791 0.23259 0.2475 1.000
O39     O    0.71331 0.7277 0.78213 1.000
O40     O    0.26429 0.71862 0.74026 1.000
O41     O    0.92643 0.49149 0.93885 1.000
O42     O    0.18298 0.70428 0.2489 1.000
O43     O    0.10847 0.02769 0.48201 1.000
O44     O    0.2381 0.22013 0.79295 1.000
O45     O    0.986 0.99549 0.99886 1.000
O46     O    0.23143 0.34998 0.18316 1.000
O47     O    0.72592 0.20005 0.65753 1.000
O48     O    0.54911 0.5342 0.46838 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.114'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21201 0.24901 0.38043 1.000
Cu2     Cu   0.63602 0.66053 0.33011 1.000
Cu3     Cu   0.86871 0.66886 0.08987 1.000
Cu4     Cu   0.88025 0.40483 0.34653 1.000
Cu5     Cu   0.69496 0.34724 0.01814 1.000
Cu6     Cu   0.93715 0.10582 0.17844 1.000
Cu7     Cu   0.71016 0.07086 0.43951 1.000
Cu8     Cu   0.62886 0.88014 0.14812 1.000
Cu9     Cu   0.92114 0.91813 0.42401 1.000
Cu10    Cu   0.36242 0.79781 0.9312 1.000
Cu11    Cu   0.12754 0.7935 0.5891 1.000
Cu12    Cu   0.32021 0.59018 0.51874 1.000
Cu13    Cu   0.09193 0.61505 0.8273 1.000
Cu14    Cu   0.83882 0.39256 0.73908 1.000
Cu15    Cu   0.5388 0.38774 0.65982 1.000
Cu16    Cu   0.34315 0.83032 0.37361 1.000
Cu17    Cu   0.09564 0.83635 0.10656 1.000
Cu18    Cu   0.38859 0.50733 0.20473 1.000
Cu19    Cu   0.04982 0.58114 0.388 1.000
Cu20    Cu   0.61987 0.6417 0.97144 1.000
Cu21    Cu   0.86382 0.65764 0.65497 1.000
Cu22    Cu   0.30714 0.4546 0.82604 1.000
Cu23    Cu   0.15713 0.35771 0.63322 1.000
Cu24    Cu   0.34201 0.14451 0.60826 1.000
Cu25    Cu   0.14752 0.12307 0.96499 1.000
Cu26    Cu   0.65371 0.9435 0.72893 1.000
Cu27    Cu   0.86859 0.87998 0.85692 1.000
Cu28    Cu   0.46869 0.33898 0.39509 1.000
Cu29    Cu   0.03706 0.37173 0.08901 1.000
Cu30    Cu   0.34213 0.15818 0.16622 1.000
Cu31    Cu   0.61919 0.14803 0.8884 1.000
Cu32    Cu   0.95087 0.16668 0.53244 1.000
O33     O    0.82296 0.79351 0.26858 1.000
O34     O    0.4918 0.47245 0.98364 1.000
O35     O    0.48008 0.9885 0.55644 1.000
O36     O    0.94845 0.47331 0.572 1.000
O37     O    0.45455 0.97504 0.04534 1.000
O38     O    0.7786 0.23272 0.2474 1.000
O39     O    0.71265 0.72912 0.78205 1.000
O40     O    0.26589 0.71819 0.73968 1.000
O41     O    0.92523 0.4914 0.93798 1.000
O42     O    0.18295 0.70359 0.24941 1.000
O43     O    0.10927 0.02642 0.48071 1.000
O44     O    0.23843 0.22051 0.79237 1.000
O45     O    0.98796 0.99586 0.99846 1.000
O46     O    0.23044 0.35088 0.18262 1.000
O47     O    0.7267 0.19958 0.65675 1.000
O48     O    0.5491 0.53477 0.46986 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.115'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21197 0.2497 0.38056 1.000
Cu2     Cu   0.63644 0.65964 0.3308 1.000
Cu3     Cu   0.86885 0.66917 0.08987 1.000
Cu4     Cu   0.88031 0.40498 0.34674 1.000
Cu5     Cu   0.69558 0.34742 0.01753 1.000
Cu6     Cu   0.93767 0.10536 0.1787 1.000
Cu7     Cu   0.71055 0.07061 0.43997 1.000
Cu8     Cu   0.62925 0.88143 0.14772 1.000
Cu9     Cu   0.92084 0.91967 0.42343 1.000
Cu10    Cu   0.36243 0.79755 0.93203 1.000
Cu11    Cu   0.12862 0.79365 0.58975 1.000
Cu12    Cu   0.32043 0.58894 0.51789 1.000
Cu13    Cu   0.09123 0.61463 0.82764 1.000
Cu14    Cu   0.83767 0.39278 0.73906 1.000
Cu15    Cu   0.53809 0.38797 0.66014 1.000
Cu16    Cu   0.34301 0.83009 0.37338 1.000
Cu17    Cu   0.09516 0.83619 0.10613 1.000
Cu18    Cu   0.38883 0.50622 0.20481 1.000
Cu19    Cu   0.04929 0.58053 0.38794 1.000
Cu20    Cu   0.6194 0.64233 0.97168 1.000
Cu21    Cu   0.86287 0.658 0.65445 1.000
Cu22    Cu   0.30732 0.45517 0.82604 1.000
Cu23    Cu   0.15727 0.35819 0.63297 1.000
Cu24    Cu   0.34192 0.14468 0.60911 1.000
Cu25    Cu   0.14716 0.12312 0.96465 1.000
Cu26    Cu   0.6538 0.94301 0.72921 1.000
Cu27    Cu   0.86866 0.87986 0.85738 1.000
Cu28    Cu   0.46952 0.33799 0.39514 1.000
Cu29    Cu   0.03663 0.37161 0.08874 1.000
Cu30    Cu   0.34269 0.15878 0.16716 1.000
Cu31    Cu   0.61892 0.14839 0.88858 1.000
Cu32    Cu   0.95107 0.16579 0.53104 1.000
O33     O    0.82245 0.79309 0.26822 1.000
O34     O    0.49162 0.47207 0.98236 1.000
O35     O    0.47981 0.98862 0.5573 1.000
O36     O    0.94818 0.47379 0.57158 1.000
O37     O    0.45436 0.97553 0.0455 1.000
O38     O    0.77921 0.23288 0.24732 1.000
O39     O    0.71196 0.73066 0.78201 1.000
O40     O    0.26751 0.71772 0.73917 1.000
O41     O    0.92405 0.49135 0.93713 1.000
O42     O    0.18298 0.70288 0.24995 1.000
O43     O    0.11007 0.02513 0.47942 1.000
O44     O    0.23879 0.22096 0.79178 1.000
O45     O    0.98989 0.99613 0.99804 1.000
O46     O    0.22946 0.35174 0.18209 1.000
O47     O    0.72748 0.19912 0.65601 1.000
O48     O    0.54903 0.53528 0.47143 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.116'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2119 0.25038 0.38069 1.000
Cu2     Cu   0.63688 0.65876 0.33148 1.000
Cu3     Cu   0.86899 0.66945 0.08987 1.000
Cu4     Cu   0.88033 0.40508 0.34694 1.000
Cu5     Cu   0.6962 0.34762 0.01695 1.000
Cu6     Cu   0.93818 0.10489 0.17896 1.000
Cu7     Cu   0.71089 0.07038 0.44043 1.000
Cu8     Cu   0.62964 0.88273 0.14733 1.000
Cu9     Cu   0.92056 0.92117 0.42283 1.000
Cu10    Cu   0.36244 0.7973 0.93286 1.000
Cu11    Cu   0.12969 0.79382 0.59038 1.000
Cu12    Cu   0.32065 0.5877 0.51704 1.000
Cu13    Cu   0.09052 0.61423 0.828 1.000
Cu14    Cu   0.8365 0.39296 0.73907 1.000
Cu15    Cu   0.5374 0.3882 0.66047 1.000
Cu16    Cu   0.34288 0.82986 0.37316 1.000
Cu17    Cu   0.09471 0.83604 0.1057 1.000
Cu18    Cu   0.38908 0.50514 0.20486 1.000
Cu19    Cu   0.0488 0.57995 0.38788 1.000
Cu20    Cu   0.61891 0.64296 0.97192 1.000
Cu21    Cu   0.86193 0.65837 0.65391 1.000
Cu22    Cu   0.30754 0.45574 0.82606 1.000
Cu23    Cu   0.15739 0.35867 0.63272 1.000
Cu24    Cu   0.34184 0.14483 0.60997 1.000
Cu25    Cu   0.14683 0.12319 0.96429 1.000
Cu26    Cu   0.65387 0.94251 0.72945 1.000
Cu27    Cu   0.86874 0.87973 0.85785 1.000
Cu28    Cu   0.47036 0.33699 0.3952 1.000
Cu29    Cu   0.03619 0.3715 0.08847 1.000
Cu30    Cu   0.34327 0.15936 0.16807 1.000
Cu31    Cu   0.61864 0.14873 0.88874 1.000
Cu32    Cu   0.95127 0.16491 0.52966 1.000
O33     O    0.82182 0.79267 0.26784 1.000
O34     O    0.49142 0.47163 0.98111 1.000
O35     O    0.4796 0.98869 0.55808 1.000
O36     O    0.948 0.47429 0.57097 1.000
O37     O    0.45419 0.97606 0.04569 1.000
O38     O    0.77975 0.23309 0.24724 1.000
O39     O    0.71124 0.73229 0.782 1.000
O40     O    0.26917 0.71719 0.73873 1.000
O41     O    0.92289 0.49136 0.9363 1.000
O42     O    0.18306 0.70216 0.2505 1.000
O43     O    0.11088 0.0238 0.47814 1.000
O44     O    0.23916 0.22148 0.79119 1.000
O45     O    0.99175 0.99627 0.99761 1.000
O46     O    0.2285 0.35256 0.18157 1.000
O47     O    0.72829 0.19869 0.65529 1.000
O48     O    0.54891 0.53572 0.47307 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.117'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21181 0.25106 0.38083 1.000
Cu2     Cu   0.63733 0.65789 0.33215 1.000
Cu3     Cu   0.86914 0.66972 0.08987 1.000
Cu4     Cu   0.88032 0.40515 0.34714 1.000
Cu5     Cu   0.69684 0.34786 0.01641 1.000
Cu6     Cu   0.93867 0.10444 0.17923 1.000
Cu7     Cu   0.71118 0.07016 0.44089 1.000
Cu8     Cu   0.63003 0.88403 0.14693 1.000
Cu9     Cu   0.92031 0.92263 0.42223 1.000
Cu10    Cu   0.36244 0.79707 0.93368 1.000
Cu11    Cu   0.13076 0.79401 0.591 1.000
Cu12    Cu   0.32089 0.58644 0.5162 1.000
Cu13    Cu   0.0898 0.61383 0.82837 1.000
Cu14    Cu   0.83531 0.39311 0.73912 1.000
Cu15    Cu   0.53671 0.38842 0.66081 1.000
Cu16    Cu   0.34274 0.82965 0.37293 1.000
Cu17    Cu   0.09426 0.83589 0.10528 1.000
Cu18    Cu   0.38933 0.50409 0.2049 1.000
Cu19    Cu   0.04835 0.57942 0.38784 1.000
Cu20    Cu   0.61843 0.6436 0.97215 1.000
Cu21    Cu   0.86098 0.65875 0.65335 1.000
Cu22    Cu   0.30779 0.45631 0.8261 1.000
Cu23    Cu   0.15748 0.35916 0.63247 1.000
Cu24    Cu   0.34178 0.14498 0.61084 1.000
Cu25    Cu   0.14652 0.12329 0.9639 1.000
Cu26    Cu   0.65391 0.94201 0.72964 1.000
Cu27    Cu   0.86883 0.8796 0.85834 1.000
Cu28    Cu   0.47121 0.33598 0.39527 1.000
Cu29    Cu   0.03574 0.3714 0.08819 1.000
Cu30    Cu   0.34387 0.15992 0.16896 1.000
Cu31    Cu   0.61834 0.14905 0.8889 1.000
Cu32    Cu   0.95147 0.16404 0.5283 1.000
O33     O    0.82106 0.79225 0.26745 1.000
O34     O    0.4912 0.47113 0.97988 1.000
O35     O    0.47944 0.98873 0.55878 1.000
O36     O    0.9479 0.47481 0.57019 1.000
O37     O    0.45405 0.97661 0.04591 1.000
O38     O    0.78023 0.23333 0.24717 1.000
O39     O    0.7105 0.73401 0.78202 1.000
O40     O    0.27085 0.7166 0.73838 1.000
O41     O    0.92175 0.49141 0.93549 1.000
O42     O    0.18319 0.70144 0.25107 1.000
O43     O    0.1117 0.02245 0.47688 1.000
O44     O    0.23954 0.22206 0.79061 1.000
O45     O    0.99352 0.99629 0.99718 1.000
O46     O    0.22755 0.35333 0.18106 1.000
O47     O    0.7291 0.19829 0.6546 1.000
O48     O    0.54874 0.5361 0.47479 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.118'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2117 0.25174 0.38098 1.000
Cu2     Cu   0.63781 0.65704 0.33281 1.000
Cu3     Cu   0.8693 0.66996 0.08986 1.000
Cu4     Cu   0.88027 0.40518 0.34734 1.000
Cu5     Cu   0.69747 0.34813 0.01589 1.000
Cu6     Cu   0.93916 0.10398 0.1795 1.000
Cu7     Cu   0.71142 0.06997 0.44135 1.000
Cu8     Cu   0.63043 0.88534 0.14655 1.000
Cu9     Cu   0.92008 0.92405 0.4216 1.000
Cu10    Cu   0.36245 0.79685 0.9345 1.000
Cu11    Cu   0.13182 0.79422 0.59162 1.000
Cu12    Cu   0.32113 0.58518 0.51537 1.000
Cu13    Cu   0.08907 0.61344 0.82876 1.000
Cu14    Cu   0.83409 0.39323 0.7392 1.000
Cu15    Cu   0.53604 0.38863 0.66115 1.000
Cu16    Cu   0.34261 0.82945 0.37271 1.000
Cu17    Cu   0.09383 0.83573 0.10486 1.000
Cu18    Cu   0.38958 0.50306 0.20492 1.000
Cu19    Cu   0.04794 0.57893 0.38781 1.000
Cu20    Cu   0.61794 0.64425 0.97236 1.000
Cu21    Cu   0.86004 0.65913 0.65278 1.000
Cu22    Cu   0.30806 0.45686 0.82616 1.000
Cu23    Cu   0.15755 0.35966 0.6322 1.000
Cu24    Cu   0.34174 0.14511 0.61171 1.000
Cu25    Cu   0.14625 0.12341 0.96349 1.000
Cu26    Cu   0.65391 0.94152 0.72978 1.000
Cu27    Cu   0.86895 0.87945 0.85885 1.000
Cu28    Cu   0.47208 0.33496 0.39535 1.000
Cu29    Cu   0.0353 0.37131 0.08789 1.000
Cu30    Cu   0.3445 0.16046 0.16982 1.000
Cu31    Cu   0.61801 0.14935 0.88903 1.000
Cu32    Cu   0.95167 0.1632 0.52697 1.000
O33     O    0.82018 0.79183 0.26704 1.000
O34     O    0.49096 0.47057 0.97868 1.000
O35     O    0.47933 0.98872 0.5594 1.000
O36     O    0.94788 0.47536 0.56925 1.000
O37     O    0.45393 0.97721 0.04614 1.000
O38     O    0.78063 0.23361 0.24711 1.000
O39     O    0.70974 0.73581 0.78208 1.000
O40     O    0.27253 0.71595 0.73811 1.000
O41     O    0.92064 0.4915 0.93471 1.000
O42     O    0.18337 0.70072 0.25166 1.000
O43     O    0.11253 0.02107 0.47563 1.000
O44     O    0.23992 0.22271 0.79005 1.000
O45     O    0.99519 0.99617 0.99674 1.000
O46     O    0.22663 0.35405 0.18057 1.000
O47     O    0.72994 0.1979 0.65393 1.000
O48     O    0.54852 0.53642 0.47658 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.119'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21157 0.25241 0.38114 1.000
Cu2     Cu   0.6383 0.6562 0.33346 1.000
Cu3     Cu   0.86945 0.67018 0.08986 1.000
Cu4     Cu   0.88019 0.40516 0.34753 1.000
Cu5     Cu   0.69812 0.34844 0.0154 1.000
Cu6     Cu   0.93963 0.10353 0.17976 1.000
Cu7     Cu   0.71161 0.06981 0.44181 1.000
Cu8     Cu   0.63082 0.88666 0.14616 1.000
Cu9     Cu   0.91987 0.92543 0.42095 1.000
Cu10    Cu   0.36245 0.79665 0.93531 1.000
Cu11    Cu   0.13287 0.79446 0.59223 1.000
Cu12    Cu   0.32139 0.5839 0.51455 1.000
Cu13    Cu   0.08834 0.61306 0.82915 1.000
Cu14    Cu   0.83285 0.39331 0.7393 1.000
Cu15    Cu   0.53538 0.38883 0.66149 1.000
Cu16    Cu   0.34248 0.82925 0.37249 1.000
Cu17    Cu   0.09342 0.83558 0.10445 1.000
Cu18    Cu   0.38983 0.50205 0.20491 1.000
Cu19    Cu   0.04758 0.57849 0.38778 1.000
Cu20    Cu   0.61744 0.6449 0.97257 1.000
Cu21    Cu   0.85909 0.65952 0.6522 1.000
Cu22    Cu   0.30837 0.45741 0.82624 1.000
Cu23    Cu   0.15759 0.36016 0.63194 1.000
Cu24    Cu   0.34172 0.14523 0.61259 1.000
Cu25    Cu   0.14601 0.12356 0.96305 1.000
Cu26    Cu   0.65388 0.94102 0.72988 1.000
Cu27    Cu   0.86908 0.87929 0.85938 1.000
Cu28    Cu   0.47296 0.33392 0.39544 1.000
Cu29    Cu   0.03484 0.37124 0.08759 1.000
Cu30    Cu   0.34515 0.16098 0.17065 1.000
Cu31    Cu   0.61767 0.14962 0.88916 1.000
Cu32    Cu   0.95187 0.16237 0.52566 1.000
O33     O    0.81917 0.79141 0.26664 1.000
O34     O    0.49072 0.46997 0.9775 1.000
O35     O    0.47927 0.98868 0.55994 1.000
O36     O    0.94794 0.47592 0.56816 1.000
O37     O    0.45384 0.97783 0.04641 1.000
O38     O    0.78096 0.23392 0.24705 1.000
O39     O    0.70896 0.73768 0.78217 1.000
O40     O    0.27423 0.71524 0.73793 1.000
O41     O    0.91955 0.49163 0.93395 1.000
O42     O    0.18359 0.70001 0.25224 1.000
O43     O    0.11337 0.01967 0.4744 1.000
O44     O    0.2403 0.22343 0.78951 1.000
O45     O    0.99674 0.99591 0.99629 1.000
O46     O    0.22573 0.35471 0.18009 1.000
O47     O    0.73079 0.19754 0.65328 1.000
O48     O    0.54826 0.53667 0.47844 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.120'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21141 0.25308 0.38131 1.000
Cu2     Cu   0.6388 0.65536 0.3341 1.000
Cu3     Cu   0.86961 0.67037 0.08985 1.000
Cu4     Cu   0.88007 0.40511 0.34772 1.000
Cu5     Cu   0.69877 0.34878 0.01495 1.000
Cu6     Cu   0.9401 0.10308 0.18003 1.000
Cu7     Cu   0.71174 0.06966 0.44226 1.000
Cu8     Cu   0.63122 0.88798 0.14578 1.000
Cu9     Cu   0.91968 0.92676 0.42028 1.000
Cu10    Cu   0.36246 0.79646 0.93612 1.000
Cu11    Cu   0.13392 0.79472 0.59284 1.000
Cu12    Cu   0.32165 0.58262 0.51373 1.000
Cu13    Cu   0.0876 0.61269 0.82956 1.000
Cu14    Cu   0.83159 0.39336 0.73943 1.000
Cu15    Cu   0.53473 0.38903 0.66185 1.000
Cu16    Cu   0.34235 0.82907 0.37226 1.000
Cu17    Cu   0.09303 0.83541 0.10405 1.000
Cu18    Cu   0.39008 0.50106 0.20489 1.000
Cu19    Cu   0.04727 0.57809 0.38777 1.000
Cu20    Cu   0.61694 0.64556 0.97278 1.000
Cu21    Cu   0.85815 0.65993 0.65161 1.000
Cu22    Cu   0.3087 0.45796 0.82633 1.000
Cu23    Cu   0.15762 0.36067 0.63166 1.000
Cu24    Cu   0.34172 0.14534 0.61348 1.000
Cu25    Cu   0.14581 0.12374 0.96257 1.000
Cu26    Cu   0.65382 0.94054 0.72993 1.000
Cu27    Cu   0.86922 0.87912 0.85994 1.000
Cu28    Cu   0.47385 0.33287 0.39553 1.000
Cu29    Cu   0.03437 0.37118 0.08727 1.000
Cu30    Cu   0.34582 0.16149 0.17146 1.000
Cu31    Cu   0.61732 0.14987 0.88927 1.000
Cu32    Cu   0.95208 0.16156 0.52438 1.000
O33     O    0.81804 0.791 0.26622 1.000
O34     O    0.49047 0.46932 0.97635 1.000
O35     O    0.47926 0.9886 0.5604 1.000
O36     O    0.94805 0.4765 0.56693 1.000
O37     O    0.45377 0.97849 0.0467 1.000
O38     O    0.78123 0.23427 0.24698 1.000
O39     O    0.70818 0.73959 0.7823 1.000
O40     O    0.27592 0.71446 0.73784 1.000
O41     O    0.91849 0.4918 0.93323 1.000
O42     O    0.18384 0.6993 0.25283 1.000
O43     O    0.11423 0.01825 0.47319 1.000
O44     O    0.24069 0.22422 0.78899 1.000
O45     O    0.99816 0.99549 0.99584 1.000
O46     O    0.22486 0.35531 0.17964 1.000
O47     O    0.73166 0.19721 0.65266 1.000
O48     O    0.54795 0.53685 0.48037 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.121'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21123 0.25375 0.38149 1.000
Cu2     Cu   0.63933 0.65454 0.33473 1.000
Cu3     Cu   0.86978 0.67054 0.08983 1.000
Cu4     Cu   0.87991 0.40501 0.3479 1.000
Cu5     Cu   0.69942 0.34915 0.01452 1.000
Cu6     Cu   0.94056 0.10264 0.1803 1.000
Cu7     Cu   0.71181 0.06953 0.44272 1.000
Cu8     Cu   0.63162 0.88931 0.14541 1.000
Cu9     Cu   0.91952 0.92803 0.41959 1.000
Cu10    Cu   0.36245 0.79629 0.93693 1.000
Cu11    Cu   0.13497 0.795 0.59344 1.000
Cu12    Cu   0.32192 0.58133 0.51292 1.000
Cu13    Cu   0.08685 0.61233 0.82998 1.000
Cu14    Cu   0.8303 0.39338 0.73958 1.000
Cu15    Cu   0.53408 0.38922 0.66221 1.000
Cu16    Cu   0.34222 0.82889 0.37204 1.000
Cu17    Cu   0.09265 0.83524 0.10366 1.000
Cu18    Cu   0.39033 0.50009 0.20484 1.000
Cu19    Cu   0.047 0.57773 0.38777 1.000
Cu20    Cu   0.61642 0.64622 0.97297 1.000
Cu21    Cu   0.8572 0.66034 0.651 1.000
Cu22    Cu   0.30905 0.4585 0.82644 1.000
Cu23    Cu   0.15761 0.36119 0.63138 1.000
Cu24    Cu   0.34174 0.14543 0.61437 1.000
Cu25    Cu   0.14565 0.12396 0.96207 1.000
Cu26    Cu   0.65372 0.94006 0.72993 1.000
Cu27    Cu   0.86939 0.87894 0.86051 1.000
Cu28    Cu   0.47477 0.33181 0.39563 1.000
Cu29    Cu   0.03389 0.37113 0.08694 1.000
Cu30    Cu   0.34652 0.16198 0.17225 1.000
Cu31    Cu   0.61694 0.1501 0.88937 1.000
Cu32    Cu   0.9523 0.16077 0.52312 1.000
O33     O    0.81679 0.79061 0.26581 1.000
O34     O    0.49022 0.46862 0.97523 1.000
O35     O    0.47931 0.98849 0.56079 1.000
O36     O    0.94823 0.47709 0.56557 1.000
O37     O    0.45372 0.97919 0.04701 1.000
O38     O    0.78143 0.23465 0.24692 1.000
O39     O    0.70739 0.74153 0.78246 1.000
O40     O    0.27761 0.7136 0.73785 1.000
O41     O    0.91744 0.49202 0.93255 1.000
O42     O    0.18412 0.69861 0.25342 1.000
O43     O    0.11509 0.0168 0.472 1.000
O44     O    0.24106 0.22508 0.78852 1.000
O45     O    0.99943 0.99493 0.9954 1.000
O46     O    0.22402 0.35586 0.17921 1.000
O47     O    0.73255 0.19689 0.65206 1.000
O48     O    0.54761 0.53697 0.48235 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.122'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21104 0.25442 0.38168 1.000
Cu2     Cu   0.63987 0.65372 0.33535 1.000
Cu3     Cu   0.86995 0.67069 0.08982 1.000
Cu4     Cu   0.87971 0.40486 0.34808 1.000
Cu5     Cu   0.70009 0.34957 0.01412 1.000
Cu6     Cu   0.94101 0.10219 0.18057 1.000
Cu7     Cu   0.71183 0.06943 0.44318 1.000
Cu8     Cu   0.63202 0.89065 0.14504 1.000
Cu9     Cu   0.91938 0.92926 0.41887 1.000
Cu10    Cu   0.36245 0.79613 0.93773 1.000
Cu11    Cu   0.13602 0.79531 0.59403 1.000
Cu12    Cu   0.3222 0.58002 0.51211 1.000
Cu13    Cu   0.0861 0.61198 0.83041 1.000
Cu14    Cu   0.82899 0.39337 0.73975 1.000
Cu15    Cu   0.53345 0.3894 0.66258 1.000
Cu16    Cu   0.34208 0.82872 0.37182 1.000
Cu17    Cu   0.0923 0.83507 0.10329 1.000
Cu18    Cu   0.39059 0.49914 0.20478 1.000
Cu19    Cu   0.04677 0.57742 0.38777 1.000
Cu20    Cu   0.6159 0.64688 0.97316 1.000
Cu21    Cu   0.85624 0.66075 0.65038 1.000
Cu22    Cu   0.30943 0.45904 0.82657 1.000
Cu23    Cu   0.15759 0.36171 0.63109 1.000
Cu24    Cu   0.34178 0.14551 0.61526 1.000
Cu25    Cu   0.14553 0.12422 0.96153 1.000
Cu26    Cu   0.65359 0.9396 0.72988 1.000
Cu27    Cu   0.86957 0.87875 0.8611 1.000
Cu28    Cu   0.47569 0.33073 0.39574 1.000
Cu29    Cu   0.0334 0.37109 0.08659 1.000
Cu30    Cu   0.34723 0.16245 0.17301 1.000
Cu31    Cu   0.61654 0.15031 0.88945 1.000
Cu32    Cu   0.95252 0.16001 0.52188 1.000
O33     O    0.81542 0.79024 0.26541 1.000
O34     O    0.48999 0.46789 0.97413 1.000
O35     O    0.4794 0.98835 0.5611 1.000
O36     O    0.94846 0.4777 0.5641 1.000
O37     O    0.4537 0.97992 0.04735 1.000
O38     O    0.78157 0.23506 0.24684 1.000
O39     O    0.70662 0.74348 0.78266 1.000
O40     O    0.27928 0.71268 0.73795 1.000
O41     O    0.91643 0.49227 0.9319 1.000
O42     O    0.18443 0.69793 0.25399 1.000
O43     O    0.11596 0.01533 0.47083 1.000
O44     O    0.24143 0.22601 0.78809 1.000
O45     O    0.00055 0.99421 0.99496 1.000
O46     O    0.22321 0.35633 0.1788 1.000
O47     O    0.73346 0.1966 0.65148 1.000
O48     O    0.54724 0.53704 0.48437 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.123'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21082 0.25509 0.38188 1.000
Cu2     Cu   0.64042 0.65291 0.33597 1.000
Cu3     Cu   0.87011 0.67082 0.08979 1.000
Cu4     Cu   0.87947 0.40467 0.34826 1.000
Cu5     Cu   0.70077 0.35001 0.01374 1.000
Cu6     Cu   0.94145 0.10175 0.18084 1.000
Cu7     Cu   0.71178 0.06935 0.44363 1.000
Cu8     Cu   0.63242 0.89199 0.14467 1.000
Cu9     Cu   0.91927 0.93042 0.41813 1.000
Cu10    Cu   0.36245 0.79598 0.93854 1.000
Cu11    Cu   0.13707 0.79563 0.59463 1.000
Cu12    Cu   0.32248 0.57871 0.5113 1.000
Cu13    Cu   0.08535 0.61164 0.83085 1.000
Cu14    Cu   0.82767 0.39332 0.73995 1.000
Cu15    Cu   0.53282 0.38958 0.66295 1.000
Cu16    Cu   0.34195 0.82856 0.3716 1.000
Cu17    Cu   0.09197 0.83487 0.10293 1.000
Cu18    Cu   0.39085 0.4982 0.20469 1.000
Cu19    Cu   0.0466 0.57716 0.38779 1.000
Cu20    Cu   0.61537 0.64755 0.97334 1.000
Cu21    Cu   0.85528 0.66118 0.64974 1.000
Cu22    Cu   0.30984 0.45958 0.82671 1.000
Cu23    Cu   0.15754 0.36225 0.63079 1.000
Cu24    Cu   0.34184 0.14557 0.61615 1.000
Cu25    Cu   0.14546 0.12452 0.96097 1.000
Cu26    Cu   0.65342 0.93916 0.72979 1.000
Cu27    Cu   0.86977 0.87856 0.86172 1.000
Cu28    Cu   0.47664 0.32964 0.39585 1.000
Cu29    Cu   0.0329 0.37107 0.08622 1.000
Cu30    Cu   0.34798 0.16291 0.17376 1.000
Cu31    Cu   0.61611 0.1505 0.88952 1.000
Cu32    Cu   0.95276 0.15927 0.52066 1.000
O33     O    0.81394 0.78989 0.265 1.000
O34     O    0.48976 0.46713 0.97307 1.000
O35     O    0.47955 0.98818 0.56134 1.000
O36     O    0.94873 0.47832 0.56252 1.000
O37     O    0.45369 0.98069 0.04771 1.000
O38     O    0.78165 0.2355 0.24676 1.000
O39     O    0.70587 0.74541 0.7829 1.000
O40     O    0.28095 0.71168 0.73814 1.000
O41     O    0.91543 0.49255 0.93129 1.000
O42     O    0.18477 0.69728 0.25455 1.000
O43     O    0.11685 0.01384 0.46969 1.000
O44     O    0.24178 0.22701 0.78771 1.000
O45     O    0.0015 0.99334 0.99452 1.000
O46     O    0.22244 0.35674 0.17842 1.000
O47     O    0.7344 0.19634 0.65092 1.000
O48     O    0.54684 0.53705 0.48644 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.124'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21058 0.25576 0.38208 1.000
Cu2     Cu   0.64099 0.6521 0.33659 1.000
Cu3     Cu   0.87028 0.67092 0.08977 1.000
Cu4     Cu   0.87919 0.40444 0.34843 1.000
Cu5     Cu   0.70145 0.35049 0.01339 1.000
Cu6     Cu   0.94188 0.10132 0.1811 1.000
Cu7     Cu   0.71167 0.0693 0.44409 1.000
Cu8     Cu   0.63283 0.89335 0.14431 1.000
Cu9     Cu   0.91918 0.93152 0.41735 1.000
Cu10    Cu   0.36244 0.79585 0.93934 1.000
Cu11    Cu   0.13812 0.79598 0.59522 1.000
Cu12    Cu   0.32277 0.57738 0.5105 1.000
Cu13    Cu   0.08458 0.61131 0.8313 1.000
Cu14    Cu   0.82631 0.39325 0.74016 1.000
Cu15    Cu   0.5322 0.38975 0.66334 1.000
Cu16    Cu   0.34181 0.82841 0.37138 1.000
Cu17    Cu   0.09167 0.83467 0.10259 1.000
Cu18    Cu   0.39112 0.49728 0.20459 1.000
Cu19    Cu   0.04648 0.57695 0.38781 1.000
Cu20    Cu   0.61483 0.64823 0.97352 1.000
Cu21    Cu   0.85431 0.66162 0.6491 1.000
Cu22    Cu   0.31027 0.46012 0.82686 1.000
Cu23    Cu   0.15746 0.3628 0.63049 1.000
Cu24    Cu   0.34193 0.14561 0.61705 1.000
Cu25    Cu   0.14543 0.12486 0.96036 1.000
Cu26    Cu   0.65321 0.93874 0.72965 1.000
Cu27    Cu   0.86998 0.87835 0.86236 1.000
Cu28    Cu   0.47761 0.32854 0.39598 1.000
Cu29    Cu   0.03238 0.37106 0.08584 1.000
Cu30    Cu   0.34874 0.16335 0.17447 1.000
Cu31    Cu   0.61567 0.15066 0.88958 1.000
Cu32    Cu   0.95301 0.15855 0.51947 1.000
O33     O    0.81234 0.78956 0.26461 1.000
O34     O    0.48956 0.46633 0.97204 1.000
O35     O    0.47974 0.98799 0.5615 1.000
O36     O    0.94904 0.47896 0.56085 1.000
O37     O    0.45371 0.9815 0.04809 1.000
O38     O    0.78166 0.23596 0.24666 1.000
O39     O    0.70514 0.74731 0.78318 1.000
O40     O    0.28258 0.71061 0.73844 1.000
O41     O    0.91445 0.49287 0.93072 1.000
O42     O    0.18512 0.69664 0.2551 1.000
O43     O    0.11775 0.01232 0.46857 1.000
O44     O    0.24212 0.2281 0.78738 1.000
O45     O    0.00229 0.99234 0.99409 1.000
O46     O    0.22171 0.35708 0.17806 1.000
O47     O    0.73536 0.19609 0.65037 1.000
O48     O    0.54642 0.537 0.48855 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.125'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21032 0.25644 0.38229 1.000
Cu2     Cu   0.64157 0.6513 0.33721 1.000
Cu3     Cu   0.87045 0.67099 0.08974 1.000
Cu4     Cu   0.87887 0.40415 0.3486 1.000
Cu5     Cu   0.70214 0.35101 0.01307 1.000
Cu6     Cu   0.94231 0.10089 0.18137 1.000
Cu7     Cu   0.7115 0.06926 0.44456 1.000
Cu8     Cu   0.63324 0.89472 0.14396 1.000
Cu9     Cu   0.91911 0.93256 0.41653 1.000
Cu10    Cu   0.36243 0.79574 0.94014 1.000
Cu11    Cu   0.13918 0.79635 0.5958 1.000
Cu12    Cu   0.32306 0.57604 0.50969 1.000
Cu13    Cu   0.08382 0.61099 0.83175 1.000
Cu14    Cu   0.82494 0.39315 0.74039 1.000
Cu15    Cu   0.5316 0.38992 0.66374 1.000
Cu16    Cu   0.34168 0.82826 0.37116 1.000
Cu17    Cu   0.09139 0.83445 0.10227 1.000
Cu18    Cu   0.39139 0.49638 0.20446 1.000
Cu19    Cu   0.0464 0.57679 0.38784 1.000
Cu20    Cu   0.61428 0.6489 0.97369 1.000
Cu21    Cu   0.85334 0.66206 0.64844 1.000
Cu22    Cu   0.31072 0.46066 0.82703 1.000
Cu23    Cu   0.15735 0.36335 0.63019 1.000
Cu24    Cu   0.34204 0.14563 0.61795 1.000
Cu25    Cu   0.14545 0.12524 0.95973 1.000
Cu26    Cu   0.65296 0.93835 0.72945 1.000
Cu27    Cu   0.87022 0.87813 0.86301 1.000
Cu28    Cu   0.47859 0.32742 0.39611 1.000
Cu29    Cu   0.03184 0.37106 0.08545 1.000
Cu30    Cu   0.34953 0.16378 0.17517 1.000
Cu31    Cu   0.61521 0.1508 0.88962 1.000
Cu32    Cu   0.95328 0.15787 0.5183 1.000
O33     O    0.81063 0.78927 0.26422 1.000
O34     O    0.48938 0.46551 0.97105 1.000
O35     O    0.47997 0.98777 0.5616 1.000
O36     O    0.94938 0.4796 0.5591 1.000
O37     O    0.45375 0.98234 0.04849 1.000
O38     O    0.78161 0.23644 0.24655 1.000
O39     O    0.70445 0.74914 0.7835 1.000
O40     O    0.28419 0.70946 0.73883 1.000
O41     O    0.91349 0.49323 0.93019 1.000
O42     O    0.1855 0.69603 0.25562 1.000
O43     O    0.11866 0.01078 0.46747 1.000
O44     O    0.24243 0.22926 0.78712 1.000
O45     O    0.00293 0.9912 0.99367 1.000
O46     O    0.22102 0.35735 0.17774 1.000
O47     O    0.73635 0.19588 0.64985 1.000
O48     O    0.54599 0.53692 0.49068 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.126'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21004 0.25711 0.38251 1.000
Cu2     Cu   0.64217 0.65049 0.33783 1.000
Cu3     Cu   0.87062 0.67104 0.0897 1.000
Cu4     Cu   0.8785 0.40383 0.34877 1.000
Cu5     Cu   0.70284 0.35156 0.01278 1.000
Cu6     Cu   0.94273 0.10046 0.18163 1.000
Cu7     Cu   0.71126 0.06925 0.44502 1.000
Cu8     Cu   0.63365 0.89609 0.14361 1.000
Cu9     Cu   0.91906 0.93353 0.41568 1.000
Cu10    Cu   0.36242 0.79563 0.94094 1.000
Cu11    Cu   0.14024 0.79674 0.59639 1.000
Cu12    Cu   0.32336 0.57469 0.50888 1.000
Cu13    Cu   0.08305 0.61068 0.83221 1.000
Cu14    Cu   0.82354 0.39302 0.74063 1.000
Cu15    Cu   0.531 0.39007 0.66415 1.000
Cu16    Cu   0.34154 0.82813 0.37094 1.000
Cu17    Cu   0.09114 0.8342 0.10197 1.000
Cu18    Cu   0.39166 0.49549 0.20432 1.000
Cu19    Cu   0.04639 0.57668 0.38788 1.000
Cu20    Cu   0.61372 0.64958 0.97386 1.000
Cu21    Cu   0.85236 0.66251 0.64777 1.000
Cu22    Cu   0.31118 0.46119 0.8272 1.000
Cu23    Cu   0.15723 0.36392 0.62988 1.000
Cu24    Cu   0.34218 0.14563 0.61885 1.000
Cu25    Cu   0.14551 0.12566 0.95906 1.000
Cu26    Cu   0.65267 0.93799 0.7292 1.000
Cu27    Cu   0.87047 0.87791 0.86369 1.000
Cu28    Cu   0.4796 0.32628 0.39625 1.000
Cu29    Cu   0.03129 0.37107 0.08503 1.000
Cu30    Cu   0.35034 0.1642 0.17585 1.000
Cu31    Cu   0.61472 0.15093 0.88965 1.000
Cu32    Cu   0.95357 0.15722 0.51716 1.000
O33     O    0.80883 0.789 0.26385 1.000
O34     O    0.48925 0.46468 0.9701 1.000
O35     O    0.48025 0.98754 0.56162 1.000
O36     O    0.94974 0.48025 0.5573 1.000
O37     O    0.45382 0.98322 0.04891 1.000
O38     O    0.78151 0.23694 0.24642 1.000
O39     O    0.7038 0.75089 0.78387 1.000
O40     O    0.28577 0.70824 0.73932 1.000
O41     O    0.91255 0.49361 0.92971 1.000
O42     O    0.18589 0.69544 0.25612 1.000
O43     O    0.11958 0.00921 0.4664 1.000
O44     O    0.24272 0.23049 0.78692 1.000
O45     O    0.00341 0.98996 0.99324 1.000
O46     O    0.22038 0.35754 0.17745 1.000
O47     O    0.73737 0.19568 0.64934 1.000
O48     O    0.54556 0.53679 0.49282 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.127'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20975 0.2578 0.38274 1.000
Cu2     Cu   0.64277 0.64968 0.33845 1.000
Cu3     Cu   0.87079 0.67107 0.08966 1.000
Cu4     Cu   0.8781 0.40346 0.34893 1.000
Cu5     Cu   0.70356 0.35214 0.01251 1.000
Cu6     Cu   0.94314 0.10003 0.18189 1.000
Cu7     Cu   0.71095 0.06927 0.44549 1.000
Cu8     Cu   0.63406 0.89747 0.14326 1.000
Cu9     Cu   0.91904 0.93442 0.4148 1.000
Cu10    Cu   0.3624 0.79555 0.94174 1.000
Cu11    Cu   0.14131 0.79715 0.59698 1.000
Cu12    Cu   0.32366 0.57333 0.50807 1.000
Cu13    Cu   0.08228 0.61039 0.83268 1.000
Cu14    Cu   0.82213 0.39286 0.74089 1.000
Cu15    Cu   0.53041 0.39022 0.66457 1.000
Cu16    Cu   0.3414 0.82799 0.37073 1.000
Cu17    Cu   0.09092 0.83394 0.1017 1.000
Cu18    Cu   0.39194 0.49462 0.20416 1.000
Cu19    Cu   0.04642 0.57662 0.38792 1.000
Cu20    Cu   0.61314 0.65026 0.97402 1.000
Cu21    Cu   0.85137 0.66297 0.64709 1.000
Cu22    Cu   0.31167 0.46174 0.82739 1.000
Cu23    Cu   0.15707 0.3645 0.62956 1.000
Cu24    Cu   0.34234 0.14561 0.61975 1.000
Cu25    Cu   0.1456 0.12612 0.95835 1.000
Cu26    Cu   0.65234 0.93768 0.72889 1.000
Cu27    Cu   0.87073 0.87767 0.86439 1.000
Cu28    Cu   0.48063 0.32513 0.39639 1.000
Cu29    Cu   0.03073 0.3711 0.0846 1.000
Cu30    Cu   0.35118 0.16461 0.1765 1.000
Cu31    Cu   0.61422 0.15103 0.88967 1.000
Cu32    Cu   0.95387 0.1566 0.51605 1.000
O33     O    0.80691 0.78878 0.26348 1.000
O34     O    0.48915 0.46382 0.96919 1.000
O35     O    0.48057 0.98729 0.56157 1.000
O36     O    0.95011 0.48091 0.55545 1.000
O37     O    0.4539 0.98413 0.04934 1.000
O38     O    0.78134 0.23746 0.24626 1.000
O39     O    0.70321 0.75251 0.7843 1.000
O40     O    0.2873 0.70695 0.73991 1.000
O41     O    0.91163 0.49403 0.92926 1.000
O42     O    0.1863 0.69488 0.2566 1.000
O43     O    0.12051 0.00763 0.46536 1.000
O44     O    0.24299 0.23181 0.78679 1.000
O45     O    0.00374 0.98862 0.99283 1.000
O46     O    0.21977 0.35765 0.17718 1.000
O47     O    0.73841 0.19551 0.64884 1.000
O48     O    0.54513 0.53663 0.49498 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.128'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20943 0.25848 0.38297 1.000
Cu2     Cu   0.64339 0.64887 0.33907 1.000
Cu3     Cu   0.87096 0.67107 0.08961 1.000
Cu4     Cu   0.87765 0.40304 0.34908 1.000
Cu5     Cu   0.70428 0.35276 0.01226 1.000
Cu6     Cu   0.94354 0.09961 0.18215 1.000
Cu7     Cu   0.71057 0.0693 0.44596 1.000
Cu8     Cu   0.63448 0.89887 0.14293 1.000
Cu9     Cu   0.91904 0.93524 0.41388 1.000
Cu10    Cu   0.36238 0.79548 0.94254 1.000
Cu11    Cu   0.14238 0.79758 0.59757 1.000
Cu12    Cu   0.32396 0.57196 0.50726 1.000
Cu13    Cu   0.0815 0.6101 0.83316 1.000
Cu14    Cu   0.8207 0.39267 0.74116 1.000
Cu15    Cu   0.52982 0.39036 0.665 1.000
Cu16    Cu   0.34127 0.82787 0.37051 1.000
Cu17    Cu   0.09073 0.83365 0.10145 1.000
Cu18    Cu   0.39223 0.49376 0.20397 1.000
Cu19    Cu   0.04651 0.57662 0.38796 1.000
Cu20    Cu   0.61255 0.65093 0.97418 1.000
Cu21    Cu   0.85037 0.66344 0.64639 1.000
Cu22    Cu   0.31217 0.46228 0.82759 1.000
Cu23    Cu   0.15688 0.36509 0.62925 1.000
Cu24    Cu   0.34254 0.14558 0.62065 1.000
Cu25    Cu   0.14573 0.12661 0.95762 1.000
Cu26    Cu   0.65196 0.93741 0.72853 1.000
Cu27    Cu   0.871 0.87742 0.8651 1.000
Cu28    Cu   0.48167 0.32397 0.39655 1.000
Cu29    Cu   0.03014 0.37113 0.08415 1.000
Cu30    Cu   0.35204 0.165 0.17713 1.000
Cu31    Cu   0.61369 0.1511 0.88968 1.000
Cu32    Cu   0.9542 0.15603 0.51496 1.000
O33     O    0.80491 0.78859 0.26312 1.000
O34     O    0.4891 0.46296 0.96832 1.000
O35     O    0.48094 0.98704 0.56145 1.000
O36     O    0.95048 0.48156 0.55357 1.000
O37     O    0.454 0.98508 0.0498 1.000
O38     O    0.78113 0.23799 0.24607 1.000
O39     O    0.70269 0.754 0.78479 1.000
O40     O    0.28879 0.7056 0.74059 1.000
O41     O    0.91073 0.49447 0.92887 1.000
O42     O    0.18672 0.69435 0.25703 1.000
O43     O    0.12145 0.00602 0.46435 1.000
O44     O    0.24323 0.2332 0.78674 1.000
O45     O    0.00395 0.98722 0.99241 1.000
O46     O    0.21921 0.35768 0.17695 1.000
O47     O    0.73949 0.19537 0.64837 1.000
O48     O    0.54471 0.53644 0.49712 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.129'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2091 0.25917 0.3832 1.000
Cu2     Cu   0.64401 0.64806 0.33971 1.000
Cu3     Cu   0.87112 0.67105 0.08956 1.000
Cu4     Cu   0.87717 0.40258 0.34924 1.000
Cu5     Cu   0.705 0.35341 0.01204 1.000
Cu6     Cu   0.94393 0.0992 0.18241 1.000
Cu7     Cu   0.71013 0.06936 0.44643 1.000
Cu8     Cu   0.6349 0.90026 0.14259 1.000
Cu9     Cu   0.91906 0.93597 0.41291 1.000
Cu10    Cu   0.36237 0.79542 0.94334 1.000
Cu11    Cu   0.14347 0.79803 0.59816 1.000
Cu12    Cu   0.32426 0.57058 0.50644 1.000
Cu13    Cu   0.08073 0.60983 0.83364 1.000
Cu14    Cu   0.81924 0.39246 0.74145 1.000
Cu15    Cu   0.52925 0.39049 0.66545 1.000
Cu16    Cu   0.34112 0.82775 0.3703 1.000
Cu17    Cu   0.09058 0.83334 0.10123 1.000
Cu18    Cu   0.39252 0.49291 0.20377 1.000
Cu19    Cu   0.04666 0.57667 0.388 1.000
Cu20    Cu   0.61195 0.65161 0.97433 1.000
Cu21    Cu   0.84936 0.66391 0.64569 1.000
Cu22    Cu   0.31268 0.46283 0.8278 1.000
Cu23    Cu   0.15667 0.36569 0.62892 1.000
Cu24    Cu   0.34276 0.14551 0.62154 1.000
Cu25    Cu   0.1459 0.12714 0.95685 1.000
Cu26    Cu   0.65154 0.93719 0.72811 1.000
Cu27    Cu   0.87128 0.87716 0.86583 1.000
Cu28    Cu   0.48274 0.32278 0.39671 1.000
Cu29    Cu   0.02954 0.37118 0.08368 1.000
Cu30    Cu   0.35291 0.16538 0.17774 1.000
Cu31    Cu   0.61314 0.15116 0.88968 1.000
Cu32    Cu   0.95455 0.15549 0.51391 1.000
O33     O    0.80282 0.78844 0.26277 1.000
O34     O    0.4891 0.46208 0.9675 1.000
O35     O    0.48134 0.98678 0.56127 1.000
O36     O    0.95084 0.48222 0.55168 1.000
O37     O    0.45413 0.98607 0.05026 1.000
O38     O    0.78085 0.23852 0.24585 1.000
O39     O    0.70223 0.75532 0.78534 1.000
O40     O    0.29023 0.70417 0.74137 1.000
O41     O    0.90985 0.49493 0.92851 1.000
O42     O    0.18714 0.69386 0.25744 1.000
O43     O    0.12239 0.00439 0.46337 1.000
O44     O    0.24345 0.23466 0.78676 1.000
O45     O    0.00403 0.98577 0.992 1.000
O46     O    0.21869 0.35763 0.17676 1.000
O47     O    0.74059 0.19525 0.6479 1.000
O48     O    0.54432 0.53623 0.49926 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.130'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20876 0.25986 0.38344 1.000
Cu2     Cu   0.64463 0.64724 0.34035 1.000
Cu3     Cu   0.87128 0.671 0.0895 1.000
Cu4     Cu   0.87664 0.40208 0.34939 1.000
Cu5     Cu   0.70574 0.35409 0.01185 1.000
Cu6     Cu   0.94432 0.09879 0.18265 1.000
Cu7     Cu   0.70961 0.06945 0.4469 1.000
Cu8     Cu   0.63532 0.90167 0.14227 1.000
Cu9     Cu   0.9191 0.93662 0.41191 1.000
Cu10    Cu   0.36234 0.79538 0.94414 1.000
Cu11    Cu   0.14456 0.79849 0.59875 1.000
Cu12    Cu   0.32456 0.56919 0.50562 1.000
Cu13    Cu   0.07995 0.60957 0.83412 1.000
Cu14    Cu   0.81778 0.39221 0.74174 1.000
Cu15    Cu   0.52868 0.3906 0.66592 1.000
Cu16    Cu   0.34098 0.82764 0.37009 1.000
Cu17    Cu   0.09047 0.833 0.10103 1.000
Cu18    Cu   0.39282 0.49208 0.20355 1.000
Cu19    Cu   0.04687 0.57677 0.38803 1.000
Cu20    Cu   0.61134 0.65229 0.97448 1.000
Cu21    Cu   0.84835 0.66439 0.64498 1.000
Cu22    Cu   0.31321 0.46338 0.82801 1.000
Cu23    Cu   0.15643 0.36631 0.6286 1.000
Cu24    Cu   0.343 0.14543 0.62243 1.000
Cu25    Cu   0.14609 0.12771 0.95605 1.000
Cu26    Cu   0.65107 0.93702 0.72763 1.000
Cu27    Cu   0.87157 0.87689 0.86656 1.000
Cu28    Cu   0.48382 0.32159 0.39687 1.000
Cu29    Cu   0.02893 0.37125 0.08319 1.000
Cu30    Cu   0.35381 0.16575 0.17832 1.000
Cu31    Cu   0.61257 0.1512 0.88967 1.000
Cu32    Cu   0.95492 0.15499 0.51288 1.000
O33     O    0.80065 0.78834 0.26243 1.000
O34     O    0.48916 0.4612 0.96674 1.000
O35     O    0.48178 0.98651 0.56102 1.000
O36     O    0.95119 0.48287 0.5498 1.000
O37     O    0.45427 0.98709 0.05074 1.000
O38     O    0.78052 0.23906 0.24559 1.000
O39     O    0.70186 0.75645 0.78597 1.000
O40     O    0.2916 0.70269 0.74225 1.000
O41     O    0.90898 0.49542 0.9282 1.000
O42     O    0.18758 0.6934 0.2578 1.000
O43     O    0.12335 0.00273 0.46242 1.000
O44     O    0.24363 0.2362 0.78686 1.000
O45     O    0.00402 0.98431 0.99159 1.000
O46     O    0.21822 0.3575 0.17659 1.000
O47     O    0.74173 0.19516 0.64745 1.000
O48     O    0.54396 0.536 0.50136 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.131'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2084 0.26055 0.38369 1.000
Cu2     Cu   0.64526 0.64642 0.34099 1.000
Cu3     Cu   0.87143 0.67093 0.08944 1.000
Cu4     Cu   0.87608 0.40154 0.34954 1.000
Cu5     Cu   0.70648 0.3548 0.01168 1.000
Cu6     Cu   0.94469 0.09838 0.1829 1.000
Cu7     Cu   0.70903 0.06955 0.44738 1.000
Cu8     Cu   0.63574 0.90308 0.14195 1.000
Cu9     Cu   0.91916 0.93719 0.41087 1.000
Cu10    Cu   0.36232 0.79536 0.94493 1.000
Cu11    Cu   0.14566 0.79898 0.59935 1.000
Cu12    Cu   0.32487 0.56779 0.5048 1.000
Cu13    Cu   0.07917 0.60932 0.8346 1.000
Cu14    Cu   0.81629 0.39195 0.74205 1.000
Cu15    Cu   0.52813 0.39071 0.66639 1.000
Cu16    Cu   0.34084 0.82754 0.36988 1.000
Cu17    Cu   0.09039 0.83264 0.10087 1.000
Cu18    Cu   0.39312 0.49126 0.20331 1.000
Cu19    Cu   0.04713 0.57693 0.38807 1.000
Cu20    Cu   0.61071 0.65296 0.97463 1.000
Cu21    Cu   0.84733 0.66488 0.64425 1.000
Cu22    Cu   0.31374 0.46394 0.82823 1.000
Cu23    Cu   0.15617 0.36693 0.62827 1.000
Cu24    Cu   0.34328 0.14532 0.62333 1.000
Cu25    Cu   0.14631 0.12829 0.95523 1.000
Cu26    Cu   0.65056 0.93691 0.72709 1.000
Cu27    Cu   0.87187 0.87661 0.86731 1.000
Cu28    Cu   0.48492 0.32038 0.39704 1.000
Cu29    Cu   0.0283 0.37132 0.08269 1.000
Cu30    Cu   0.35473 0.1661 0.17888 1.000
Cu31    Cu   0.61198 0.15123 0.88965 1.000
Cu32    Cu   0.95531 0.15454 0.51189 1.000
O33     O    0.79841 0.78828 0.2621 1.000
O34     O    0.4893 0.46032 0.96603 1.000
O35     O    0.48225 0.98624 0.5607 1.000
O36     O    0.95151 0.4835 0.54795 1.000
O37     O    0.45443 0.98816 0.05123 1.000
O38     O    0.78014 0.2396 0.24529 1.000
O39     O    0.70158 0.75738 0.78666 1.000
O40     O    0.29291 0.70114 0.74322 1.000
O41     O    0.90812 0.49593 0.92794 1.000
O42     O    0.18802 0.69297 0.25812 1.000
O43     O    0.1243 0.00106 0.46151 1.000
O44     O    0.24379 0.23781 0.78704 1.000
O45     O    0.00392 0.98285 0.99119 1.000
O46     O    0.21779 0.35729 0.17646 1.000
O47     O    0.74289 0.19509 0.64702 1.000
O48     O    0.54363 0.53577 0.50343 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.132'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20803 0.26125 0.38394 1.000
Cu2     Cu   0.64589 0.64559 0.34165 1.000
Cu3     Cu   0.87158 0.67083 0.08938 1.000
Cu4     Cu   0.87548 0.40096 0.34968 1.000
Cu5     Cu   0.70722 0.35553 0.01153 1.000
Cu6     Cu   0.94506 0.09799 0.18314 1.000
Cu7     Cu   0.70838 0.06968 0.44786 1.000
Cu8     Cu   0.63616 0.9045 0.14163 1.000
Cu9     Cu   0.91923 0.93766 0.40978 1.000
Cu10    Cu   0.36229 0.79535 0.94573 1.000
Cu11    Cu   0.14678 0.79948 0.59995 1.000
Cu12    Cu   0.32516 0.56639 0.50397 1.000
Cu13    Cu   0.0784 0.60909 0.83509 1.000
Cu14    Cu   0.8148 0.39166 0.74236 1.000
Cu15    Cu   0.52759 0.3908 0.66689 1.000
Cu16    Cu   0.3407 0.82744 0.36968 1.000
Cu17    Cu   0.09035 0.83224 0.10074 1.000
Cu18    Cu   0.39342 0.49045 0.20306 1.000
Cu19    Cu   0.04745 0.57714 0.38809 1.000
Cu20    Cu   0.61008 0.65362 0.97478 1.000
Cu21    Cu   0.8463 0.66537 0.64352 1.000
Cu22    Cu   0.31428 0.4645 0.82846 1.000
Cu23    Cu   0.15587 0.36757 0.62795 1.000
Cu24    Cu   0.34358 0.1452 0.62421 1.000
Cu25    Cu   0.14655 0.1289 0.95437 1.000
Cu26    Cu   0.65 0.93687 0.72649 1.000
Cu27    Cu   0.87216 0.87631 0.86807 1.000
Cu28    Cu   0.48604 0.31916 0.39722 1.000
Cu29    Cu   0.02766 0.37141 0.08217 1.000
Cu30    Cu   0.35567 0.16645 0.17942 1.000
Cu31    Cu   0.61137 0.15123 0.88962 1.000
Cu32    Cu   0.95573 0.15413 0.51093 1.000
O33     O    0.79612 0.78827 0.26177 1.000
O34     O    0.4895 0.45943 0.96539 1.000
O35     O    0.48276 0.98598 0.56033 1.000
O36     O    0.95179 0.48413 0.54614 1.000
O37     O    0.45461 0.98925 0.05173 1.000
O38     O    0.77971 0.24013 0.24495 1.000
O39     O    0.7014 0.75809 0.78744 1.000
O40     O    0.29415 0.69955 0.74428 1.000
O41     O    0.90728 0.49645 0.92772 1.000
O42     O    0.18846 0.69258 0.25839 1.000
O43     O    0.12526 0.99936 0.46064 1.000
O44     O    0.24393 0.23948 0.78728 1.000
O45     O    0.00376 0.98144 0.99079 1.000
O46     O    0.2174 0.357 0.17636 1.000
O47     O    0.74408 0.19505 0.6466 1.000
O48     O    0.54335 0.53554 0.50545 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.133'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20764 0.26195 0.38419 1.000
Cu2     Cu   0.64652 0.64476 0.34232 1.000
Cu3     Cu   0.87172 0.6707 0.08931 1.000
Cu4     Cu   0.87484 0.40035 0.34983 1.000
Cu5     Cu   0.70797 0.35629 0.01141 1.000
Cu6     Cu   0.94542 0.0976 0.18337 1.000
Cu7     Cu   0.70766 0.06983 0.44834 1.000
Cu8     Cu   0.63658 0.90592 0.14133 1.000
Cu9     Cu   0.91933 0.93805 0.40866 1.000
Cu10    Cu   0.36226 0.79536 0.94652 1.000
Cu11    Cu   0.1479 0.79999 0.60054 1.000
Cu12    Cu   0.32546 0.56498 0.50314 1.000
Cu13    Cu   0.07763 0.60886 0.83558 1.000
Cu14    Cu   0.8133 0.39134 0.74268 1.000
Cu15    Cu   0.52706 0.39088 0.6674 1.000
Cu16    Cu   0.34055 0.82736 0.36948 1.000
Cu17    Cu   0.09035 0.83181 0.10065 1.000
Cu18    Cu   0.39374 0.48966 0.20279 1.000
Cu19    Cu   0.04784 0.57741 0.3881 1.000
Cu20    Cu   0.60943 0.65428 0.97492 1.000
Cu21    Cu   0.84527 0.66586 0.64279 1.000
Cu22    Cu   0.31482 0.46507 0.82869 1.000
Cu23    Cu   0.15555 0.36821 0.62762 1.000
Cu24    Cu   0.3439 0.14504 0.62509 1.000
Cu25    Cu   0.14681 0.12953 0.9535 1.000
Cu26    Cu   0.64939 0.93688 0.72583 1.000
Cu27    Cu   0.87245 0.87599 0.86882 1.000
Cu28    Cu   0.48718 0.31793 0.39741 1.000
Cu29    Cu   0.02701 0.37151 0.08163 1.000
Cu30    Cu   0.35662 0.16678 0.17993 1.000
Cu31    Cu   0.61074 0.15122 0.88958 1.000
Cu32    Cu   0.95617 0.15378 0.51001 1.000
O33     O    0.79377 0.7883 0.26145 1.000
O34     O    0.48978 0.45856 0.96482 1.000
O35     O    0.48329 0.98573 0.55989 1.000
O36     O    0.95203 0.48473 0.54439 1.000
O37     O    0.45481 0.99037 0.05222 1.000
O38     O    0.77922 0.24065 0.24455 1.000
O39     O    0.70131 0.75858 0.78829 1.000
O40     O    0.29531 0.69791 0.74544 1.000
O41     O    0.90645 0.49698 0.92754 1.000
O42     O    0.18891 0.69222 0.25862 1.000
O43     O    0.12621 0.99765 0.45982 1.000
O44     O    0.24403 0.24122 0.7876 1.000
O45     O    0.00355 0.98011 0.99039 1.000
O46     O    0.21705 0.35662 0.17629 1.000
O47     O    0.7453 0.19503 0.64619 1.000
O48     O    0.54312 0.53531 0.50741 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.134'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20725 0.26264 0.38444 1.000
Cu2     Cu   0.64715 0.64392 0.343 1.000
Cu3     Cu   0.87185 0.67056 0.08925 1.000
Cu4     Cu   0.87418 0.3997 0.34997 1.000
Cu5     Cu   0.70872 0.35708 0.01131 1.000
Cu6     Cu   0.94576 0.09722 0.18359 1.000
Cu7     Cu   0.70688 0.07 0.44882 1.000
Cu8     Cu   0.63699 0.90734 0.14103 1.000
Cu9     Cu   0.91944 0.93834 0.4075 1.000
Cu10    Cu   0.36223 0.79539 0.9473 1.000
Cu11    Cu   0.14903 0.80052 0.60115 1.000
Cu12    Cu   0.32575 0.56358 0.5023 1.000
Cu13    Cu   0.07686 0.60866 0.83607 1.000
Cu14    Cu   0.81179 0.391 0.74301 1.000
Cu15    Cu   0.52654 0.39095 0.66793 1.000
Cu16    Cu   0.3404 0.82728 0.36928 1.000
Cu17    Cu   0.09039 0.83135 0.10059 1.000
Cu18    Cu   0.39405 0.48888 0.2025 1.000
Cu19    Cu   0.04828 0.57774 0.38809 1.000
Cu20    Cu   0.60878 0.65493 0.97506 1.000
Cu21    Cu   0.84423 0.66635 0.64204 1.000
Cu22    Cu   0.31536 0.46564 0.82892 1.000
Cu23    Cu   0.1552 0.36886 0.6273 1.000
Cu24    Cu   0.34426 0.14487 0.62597 1.000
Cu25    Cu   0.14708 0.13018 0.9526 1.000
Cu26    Cu   0.64874 0.93696 0.72511 1.000
Cu27    Cu   0.87274 0.87566 0.86958 1.000
Cu28    Cu   0.48833 0.31669 0.39759 1.000
Cu29    Cu   0.02634 0.37161 0.08108 1.000
Cu30    Cu   0.35759 0.1671 0.18042 1.000
Cu31    Cu   0.6101 0.15119 0.88954 1.000
Cu32    Cu   0.95663 0.15347 0.50912 1.000
O33     O    0.7914 0.78839 0.26113 1.000
O34     O    0.49014 0.45769 0.96431 1.000
O35     O    0.48384 0.98549 0.55939 1.000
O36     O    0.95222 0.4853 0.54273 1.000
O37     O    0.45502 0.99153 0.05272 1.000
O38     O    0.77869 0.24115 0.24411 1.000
O39     O    0.70133 0.75885 0.78921 1.000
O40     O    0.29639 0.69623 0.74667 1.000
O41     O    0.90563 0.49751 0.92741 1.000
O42     O    0.18936 0.69191 0.25879 1.000
O43     O    0.12716 0.99592 0.45903 1.000
O44     O    0.24412 0.243 0.78799 1.000
O45     O    0.00332 0.97886 0.99002 1.000
O46     O    0.21674 0.35616 0.17625 1.000
O47     O    0.74655 0.19503 0.64579 1.000
O48     O    0.54295 0.5351 0.50929 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.135'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20684 0.26334 0.38469 1.000
Cu2     Cu   0.64777 0.64307 0.34369 1.000
Cu3     Cu   0.87198 0.67039 0.08918 1.000
Cu4     Cu   0.87349 0.39902 0.3501 1.000
Cu5     Cu   0.70947 0.35788 0.01124 1.000
Cu6     Cu   0.9461 0.09686 0.1838 1.000
Cu7     Cu   0.70604 0.07018 0.4493 1.000
Cu8     Cu   0.6374 0.90876 0.14074 1.000
Cu9     Cu   0.91956 0.93853 0.40631 1.000
Cu10    Cu   0.36219 0.79544 0.94808 1.000
Cu11    Cu   0.15017 0.80106 0.60175 1.000
Cu12    Cu   0.32603 0.56217 0.50146 1.000
Cu13    Cu   0.07611 0.60846 0.83655 1.000
Cu14    Cu   0.81028 0.39064 0.74334 1.000
Cu15    Cu   0.52603 0.39099 0.66847 1.000
Cu16    Cu   0.34026 0.8272 0.36909 1.000
Cu17    Cu   0.09047 0.83087 0.10057 1.000
Cu18    Cu   0.39437 0.48812 0.20219 1.000
Cu19    Cu   0.04878 0.57812 0.38807 1.000
Cu20    Cu   0.60811 0.65558 0.97519 1.000
Cu21    Cu   0.8432 0.66684 0.64129 1.000
Cu22    Cu   0.3159 0.46622 0.82916 1.000
Cu23    Cu   0.15482 0.36952 0.62698 1.000
Cu24    Cu   0.34464 0.14468 0.62684 1.000
Cu25    Cu   0.14737 0.13083 0.95168 1.000
Cu26    Cu   0.64805 0.93709 0.72433 1.000
Cu27    Cu   0.87301 0.87531 0.87033 1.000
Cu28    Cu   0.48949 0.31544 0.39779 1.000
Cu29    Cu   0.02567 0.37173 0.08052 1.000
Cu30    Cu   0.35856 0.1674 0.18089 1.000
Cu31    Cu   0.60943 0.15114 0.88949 1.000
Cu32    Cu   0.95712 0.15322 0.50827 1.000
O33     O    0.789 0.78853 0.26081 1.000
O34     O    0.49059 0.45683 0.96388 1.000
O35     O    0.48442 0.98526 0.55884 1.000
O36     O    0.95234 0.48584 0.54117 1.000
O37     O    0.45524 0.99272 0.05322 1.000
O38     O    0.77811 0.24163 0.24361 1.000
O39     O    0.70144 0.75891 0.79021 1.000
O40     O    0.29738 0.69452 0.748 1.000
O41     O    0.90483 0.49805 0.92731 1.000
O42     O    0.1898 0.69164 0.2589 1.000
O43     O    0.12809 0.99418 0.45829 1.000
O44     O    0.24419 0.24484 0.78843 1.000
O45     O    0.00308 0.97774 0.98966 1.000
O46     O    0.21647 0.35562 0.17624 1.000
O47     O    0.74782 0.19506 0.64541 1.000
O48     O    0.54285 0.5349 0.51109 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.136'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20643 0.26403 0.38494 1.000
Cu2     Cu   0.64838 0.64222 0.34439 1.000
Cu3     Cu   0.87209 0.6702 0.08912 1.000
Cu4     Cu   0.87277 0.39831 0.35024 1.000
Cu5     Cu   0.71022 0.3587 0.0112 1.000
Cu6     Cu   0.94642 0.09651 0.184 1.000
Cu7     Cu   0.70514 0.07039 0.44978 1.000
Cu8     Cu   0.63781 0.91017 0.14046 1.000
Cu9     Cu   0.91969 0.93863 0.40508 1.000
Cu10    Cu   0.36215 0.7955 0.94886 1.000
Cu11    Cu   0.15131 0.80161 0.60236 1.000
Cu12    Cu   0.32631 0.56077 0.50062 1.000
Cu13    Cu   0.07536 0.60828 0.83704 1.000
Cu14    Cu   0.80877 0.39026 0.74368 1.000
Cu15    Cu   0.52554 0.39102 0.66903 1.000
Cu16    Cu   0.34011 0.82714 0.36891 1.000
Cu17    Cu   0.0906 0.83035 0.10059 1.000
Cu18    Cu   0.3947 0.48737 0.20187 1.000
Cu19    Cu   0.04935 0.57856 0.38803 1.000
Cu20    Cu   0.60744 0.65621 0.97532 1.000
Cu21    Cu   0.84216 0.66733 0.64055 1.000
Cu22    Cu   0.31644 0.46681 0.82939 1.000
Cu23    Cu   0.15442 0.37019 0.62666 1.000
Cu24    Cu   0.34504 0.14446 0.6277 1.000
Cu25    Cu   0.14766 0.1315 0.95075 1.000
Cu26    Cu   0.64733 0.93727 0.72351 1.000
Cu27    Cu   0.87326 0.87495 0.87107 1.000
Cu28    Cu   0.49066 0.31419 0.39798 1.000
Cu29    Cu   0.025 0.37186 0.07994 1.000
Cu30    Cu   0.35955 0.1677 0.18133 1.000
Cu31    Cu   0.60876 0.15108 0.88944 1.000
Cu32    Cu   0.95763 0.15302 0.50747 1.000
O33     O    0.7866 0.78871 0.26048 1.000
O34     O    0.49112 0.45599 0.96353 1.000
O35     O    0.48501 0.98506 0.55823 1.000
O36     O    0.95239 0.48635 0.53972 1.000
O37     O    0.45548 0.99393 0.05371 1.000
O38     O    0.77747 0.24209 0.24305 1.000
O39     O    0.70166 0.75878 0.79126 1.000
O40     O    0.29827 0.6928 0.74939 1.000
O41     O    0.90404 0.49859 0.92726 1.000
O42     O    0.19025 0.6914 0.25895 1.000
O43     O    0.12902 0.99243 0.4576 1.000
O44     O    0.24423 0.24671 0.78893 1.000
O45     O    0.00286 0.97677 0.98932 1.000
O46     O    0.21623 0.35501 0.17625 1.000
O47     O    0.74912 0.1951 0.64504 1.000
O48     O    0.54282 0.53474 0.5128 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.137'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20602 0.26472 0.38519 1.000
Cu2     Cu   0.64898 0.64136 0.3451 1.000
Cu3     Cu   0.87219 0.66999 0.08905 1.000
Cu4     Cu   0.87202 0.39758 0.35038 1.000
Cu5     Cu   0.71096 0.35953 0.01117 1.000
Cu6     Cu   0.94673 0.09617 0.18419 1.000
Cu7     Cu   0.70419 0.07061 0.45025 1.000
Cu8     Cu   0.63821 0.91157 0.14019 1.000
Cu9     Cu   0.91983 0.93864 0.40382 1.000
Cu10    Cu   0.36211 0.79558 0.94962 1.000
Cu11    Cu   0.15246 0.80217 0.60296 1.000
Cu12    Cu   0.32658 0.55938 0.49977 1.000
Cu13    Cu   0.07463 0.60811 0.83751 1.000
Cu14    Cu   0.80727 0.38986 0.74402 1.000
Cu15    Cu   0.52507 0.39103 0.66961 1.000
Cu16    Cu   0.33996 0.82708 0.36873 1.000
Cu17    Cu   0.09077 0.8298 0.10065 1.000
Cu18    Cu   0.39503 0.48664 0.20154 1.000
Cu19    Cu   0.04996 0.57905 0.38796 1.000
Cu20    Cu   0.60677 0.65682 0.97545 1.000
Cu21    Cu   0.84113 0.66782 0.63979 1.000
Cu22    Cu   0.31696 0.46739 0.82963 1.000
Cu23    Cu   0.15399 0.37086 0.62635 1.000
Cu24    Cu   0.34546 0.14423 0.62855 1.000
Cu25    Cu   0.14796 0.13217 0.9498 1.000
Cu26    Cu   0.64656 0.9375 0.72263 1.000
Cu27    Cu   0.8735 0.87456 0.8718 1.000
Cu28    Cu   0.49184 0.31294 0.39818 1.000
Cu29    Cu   0.02432 0.372 0.07936 1.000
Cu30    Cu   0.36055 0.16798 0.18174 1.000
Cu31    Cu   0.60807 0.15101 0.88938 1.000
Cu32    Cu   0.95817 0.15286 0.5067 1.000
O33     O    0.78422 0.78895 0.26016 1.000
O34     O    0.49175 0.45516 0.96325 1.000
O35     O    0.48562 0.98487 0.55757 1.000
O36     O    0.95237 0.48682 0.53839 1.000
O37     O    0.45573 0.99516 0.05419 1.000
O38     O    0.7768 0.24252 0.24243 1.000
O39     O    0.70197 0.75847 0.79237 1.000
O40     O    0.29907 0.69106 0.75087 1.000
O41     O    0.90326 0.49912 0.92725 1.000
O42     O    0.19069 0.6912 0.25895 1.000
O43     O    0.12992 0.99067 0.45696 1.000
O44     O    0.24427 0.24861 0.78947 1.000
O45     O    0.00267 0.97595 0.98902 1.000
O46     O    0.21602 0.35431 0.17629 1.000
O47     O    0.75044 0.19516 0.64468 1.000
O48     O    0.54285 0.5346 0.5144 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.138'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2056 0.26541 0.38543 1.000
Cu2     Cu   0.64956 0.6405 0.34582 1.000
Cu3     Cu   0.87227 0.66976 0.089 1.000
Cu4     Cu   0.87126 0.39683 0.35052 1.000
Cu5     Cu   0.71169 0.36037 0.01117 1.000
Cu6     Cu   0.94703 0.09585 0.18437 1.000
Cu7     Cu   0.70319 0.07085 0.45073 1.000
Cu8     Cu   0.63859 0.91297 0.13993 1.000
Cu9     Cu   0.91999 0.93856 0.40254 1.000
Cu10    Cu   0.36207 0.79568 0.95038 1.000
Cu11    Cu   0.15361 0.80273 0.60357 1.000
Cu12    Cu   0.32684 0.558 0.49892 1.000
Cu13    Cu   0.0739 0.60796 0.83798 1.000
Cu14    Cu   0.80578 0.38945 0.74436 1.000
Cu15    Cu   0.5246 0.39101 0.6702 1.000
Cu16    Cu   0.33982 0.82704 0.36855 1.000
Cu17    Cu   0.09098 0.82923 0.10074 1.000
Cu18    Cu   0.39536 0.48593 0.20119 1.000
Cu19    Cu   0.05064 0.57959 0.38788 1.000
Cu20    Cu   0.60609 0.65743 0.97558 1.000
Cu21    Cu   0.84011 0.6683 0.63904 1.000
Cu22    Cu   0.31747 0.46798 0.82986 1.000
Cu23    Cu   0.15353 0.37153 0.62605 1.000
Cu24    Cu   0.3459 0.14397 0.62939 1.000
Cu25    Cu   0.14826 0.13284 0.94885 1.000
Cu26    Cu   0.64577 0.93777 0.72171 1.000
Cu27    Cu   0.87372 0.87415 0.8725 1.000
Cu28    Cu   0.49302 0.3117 0.39839 1.000
Cu29    Cu   0.02364 0.37215 0.07876 1.000
Cu30    Cu   0.36154 0.16825 0.18212 1.000
Cu31    Cu   0.60736 0.15093 0.88932 1.000
Cu32    Cu   0.95872 0.15276 0.50598 1.000
O33     O    0.78186 0.78923 0.25983 1.000
O34     O    0.49245 0.45435 0.96306 1.000
O35     O    0.48623 0.98471 0.55687 1.000
O36     O    0.95226 0.48725 0.5372 1.000
O37     O    0.45599 0.99642 0.05465 1.000
O38     O    0.77608 0.24292 0.24176 1.000
O39     O    0.70236 0.75801 0.79352 1.000
O40     O    0.29977 0.68932 0.75241 1.000
O41     O    0.90249 0.49964 0.92727 1.000
O42     O    0.19114 0.69105 0.25888 1.000
O43     O    0.13081 0.9889 0.45637 1.000
O44     O    0.2443 0.25053 0.79005 1.000
O45     O    0.00253 0.97532 0.98876 1.000
O46     O    0.21584 0.35355 0.17635 1.000
O47     O    0.75177 0.19524 0.64433 1.000
O48     O    0.54297 0.53451 0.51589 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.139'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20518 0.26608 0.38567 1.000
Cu2     Cu   0.65013 0.63964 0.34655 1.000
Cu3     Cu   0.87235 0.66951 0.08894 1.000
Cu4     Cu   0.87049 0.39607 0.35065 1.000
Cu5     Cu   0.71242 0.36122 0.0112 1.000
Cu6     Cu   0.94732 0.09554 0.18454 1.000
Cu7     Cu   0.70214 0.0711 0.45119 1.000
Cu8     Cu   0.63897 0.91435 0.13968 1.000
Cu9     Cu   0.92015 0.93838 0.40123 1.000
Cu10    Cu   0.36202 0.7958 0.95112 1.000
Cu11    Cu   0.15476 0.80329 0.60418 1.000
Cu12    Cu   0.3271 0.55663 0.49807 1.000
Cu13    Cu   0.0732 0.60783 0.83845 1.000
Cu14    Cu   0.8043 0.38902 0.74471 1.000
Cu15    Cu   0.52416 0.39098 0.6708 1.000
Cu16    Cu   0.33967 0.827 0.36838 1.000
Cu17    Cu   0.09123 0.82863 0.10087 1.000
Cu18    Cu   0.39569 0.48523 0.20083 1.000
Cu19    Cu   0.05136 0.58017 0.38777 1.000
Cu20    Cu   0.6054 0.65801 0.97571 1.000
Cu21    Cu   0.83909 0.66878 0.63829 1.000
Cu22    Cu   0.31797 0.46857 0.8301 1.000
Cu23    Cu   0.15306 0.37221 0.62576 1.000
Cu24    Cu   0.34636 0.14371 0.63022 1.000
Cu25    Cu   0.14856 0.1335 0.94789 1.000
Cu26    Cu   0.64494 0.93807 0.72075 1.000
Cu27    Cu   0.87391 0.87373 0.87319 1.000
Cu28    Cu   0.4942 0.31045 0.39859 1.000
Cu29    Cu   0.02296 0.3723 0.07817 1.000
Cu30    Cu   0.36254 0.1685 0.18248 1.000
Cu31    Cu   0.60665 0.15084 0.88926 1.000
Cu32    Cu   0.95929 0.15271 0.50531 1.000
O33     O    0.77954 0.78956 0.2595 1.000
O34     O    0.49325 0.45357 0.96295 1.000
O35     O    0.48685 0.98457 0.55612 1.000
O36     O    0.95206 0.48763 0.53616 1.000
O37     O    0.45626 0.99769 0.0551 1.000
O38     O    0.77532 0.24328 0.24102 1.000
O39     O    0.70284 0.75742 0.7947 1.000
O40     O    0.30036 0.6876 0.75401 1.000
O41     O    0.90173 0.50014 0.92732 1.000
O42     O    0.19158 0.69093 0.25875 1.000
O43     O    0.13166 0.98714 0.45584 1.000
O44     O    0.24432 0.25245 0.79066 1.000
O45     O    0.00245 0.97487 0.98855 1.000
O46     O    0.21569 0.35272 0.17642 1.000
O47     O    0.75313 0.19533 0.64399 1.000
O48     O    0.54316 0.53445 0.51727 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.140'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20476 0.26676 0.3859 1.000
Cu2     Cu   0.65068 0.63877 0.34729 1.000
Cu3     Cu   0.87241 0.66924 0.08889 1.000
Cu4     Cu   0.8697 0.39529 0.35079 1.000
Cu5     Cu   0.71313 0.36208 0.01125 1.000
Cu6     Cu   0.94759 0.09525 0.18469 1.000
Cu7     Cu   0.70106 0.07136 0.45166 1.000
Cu8     Cu   0.63934 0.91572 0.13943 1.000
Cu9     Cu   0.92031 0.93811 0.39991 1.000
Cu10    Cu   0.36197 0.79594 0.95186 1.000
Cu11    Cu   0.15591 0.80386 0.60478 1.000
Cu12    Cu   0.32734 0.55528 0.49723 1.000
Cu13    Cu   0.07251 0.6077 0.8389 1.000
Cu14    Cu   0.80284 0.38858 0.74505 1.000
Cu15    Cu   0.52373 0.39092 0.67142 1.000
Cu16    Cu   0.33952 0.82697 0.36823 1.000
Cu17    Cu   0.09152 0.82801 0.10104 1.000
Cu18    Cu   0.39602 0.48455 0.20046 1.000
Cu19    Cu   0.05213 0.5808 0.38763 1.000
Cu20    Cu   0.60472 0.65858 0.97583 1.000
Cu21    Cu   0.83809 0.66925 0.63755 1.000
Cu22    Cu   0.31846 0.46916 0.83033 1.000
Cu23    Cu   0.15256 0.37289 0.62547 1.000
Cu24    Cu   0.34684 0.14342 0.63104 1.000
Cu25    Cu   0.14886 0.13416 0.94692 1.000
Cu26    Cu   0.6441 0.9384 0.71976 1.000
Cu27    Cu   0.87407 0.87328 0.87385 1.000
Cu28    Cu   0.49538 0.30922 0.3988 1.000
Cu29    Cu   0.02229 0.37247 0.07757 1.000
Cu30    Cu   0.36354 0.16874 0.18282 1.000
Cu31    Cu   0.60593 0.15074 0.8892 1.000
Cu32    Cu   0.95988 0.15271 0.50468 1.000
O33     O    0.77728 0.78993 0.25917 1.000
O34     O    0.49413 0.45281 0.96292 1.000
O35     O    0.48746 0.98447 0.55533 1.000
O36     O    0.95179 0.48796 0.53526 1.000
O37     O    0.45654 0.99897 0.05552 1.000
O38     O    0.77452 0.24361 0.24022 1.000
O39     O    0.70339 0.75672 0.79589 1.000
O40     O    0.30084 0.68591 0.75567 1.000
O41     O    0.90099 0.50063 0.92741 1.000
O42     O    0.19202 0.69086 0.25855 1.000
O43     O    0.13249 0.98539 0.45536 1.000
O44     O    0.24434 0.25438 0.7913 1.000
O45     O    0.00246 0.97463 0.9884 1.000
O46     O    0.21556 0.35182 0.17651 1.000
O47     O    0.75449 0.19543 0.64366 1.000
O48     O    0.54342 0.53445 0.51851 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.141'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20434 0.26742 0.38613 1.000
Cu2     Cu   0.65122 0.63791 0.34804 1.000
Cu3     Cu   0.87245 0.66896 0.08885 1.000
Cu4     Cu   0.8689 0.3945 0.35093 1.000
Cu5     Cu   0.71383 0.36293 0.01132 1.000
Cu6     Cu   0.94785 0.09499 0.18482 1.000
Cu7     Cu   0.69994 0.07163 0.45211 1.000
Cu8     Cu   0.63969 0.91707 0.1392 1.000
Cu9     Cu   0.92048 0.93776 0.39858 1.000
Cu10    Cu   0.36192 0.79609 0.95257 1.000
Cu11    Cu   0.15706 0.80443 0.60539 1.000
Cu12    Cu   0.32758 0.55395 0.49638 1.000
Cu13    Cu   0.07185 0.6076 0.83935 1.000
Cu14    Cu   0.8014 0.38812 0.7454 1.000
Cu15    Cu   0.52333 0.39085 0.67205 1.000
Cu16    Cu   0.33938 0.82694 0.36807 1.000
Cu17    Cu   0.09184 0.82738 0.10124 1.000
Cu18    Cu   0.39636 0.4839 0.20008 1.000
Cu19    Cu   0.05294 0.58147 0.38748 1.000
Cu20    Cu   0.60404 0.65913 0.97595 1.000
Cu21    Cu   0.83709 0.66971 0.6368 1.000
Cu22    Cu   0.31892 0.46975 0.83056 1.000
Cu23    Cu   0.15204 0.37356 0.6252 1.000
Cu24    Cu   0.34733 0.14313 0.63185 1.000
Cu25    Cu   0.14915 0.13481 0.94595 1.000
Cu26    Cu   0.64324 0.93875 0.71875 1.000
Cu27    Cu   0.8742 0.87281 0.87448 1.000
Cu28    Cu   0.49656 0.30799 0.39901 1.000
Cu29    Cu   0.02162 0.37263 0.07696 1.000
Cu30    Cu   0.36454 0.16897 0.18312 1.000
Cu31    Cu   0.60521 0.15063 0.88914 1.000
Cu32    Cu   0.96048 0.15275 0.50409 1.000
O33     O    0.77509 0.79033 0.25883 1.000
O34     O    0.49508 0.45208 0.96298 1.000
O35     O    0.48807 0.98439 0.55451 1.000
O36     O    0.95142 0.48826 0.53451 1.000
O37     O    0.45682 0.00026 0.05592 1.000
O38     O    0.77368 0.24389 0.23936 1.000
O39     O    0.70401 0.75596 0.79708 1.000
O40     O    0.30122 0.68426 0.75737 1.000
O41     O    0.90027 0.50109 0.92753 1.000
O42     O    0.19245 0.69082 0.25829 1.000
O43     O    0.13328 0.98364 0.45493 1.000
O44     O    0.24436 0.25629 0.79194 1.000
O45     O    0.00256 0.97458 0.98831 1.000
O46     O    0.21545 0.35087 0.17661 1.000
O47     O    0.75587 0.19555 0.64333 1.000
O48     O    0.54376 0.53449 0.51963 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.142'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20392 0.26807 0.38635 1.000
Cu2     Cu   0.65173 0.63705 0.34879 1.000
Cu3     Cu   0.87248 0.66866 0.08882 1.000
Cu4     Cu   0.8681 0.39371 0.35107 1.000
Cu5     Cu   0.71452 0.36379 0.01142 1.000
Cu6     Cu   0.94809 0.09474 0.18494 1.000
Cu7     Cu   0.69879 0.07191 0.45256 1.000
Cu8     Cu   0.64003 0.9184 0.13898 1.000
Cu9     Cu   0.92065 0.93733 0.39724 1.000
Cu10    Cu   0.36187 0.79626 0.95328 1.000
Cu11    Cu   0.15821 0.80499 0.60599 1.000
Cu12    Cu   0.32781 0.55263 0.49554 1.000
Cu13    Cu   0.0712 0.60751 0.83978 1.000
Cu14    Cu   0.79999 0.38766 0.74574 1.000
Cu15    Cu   0.52294 0.39075 0.67269 1.000
Cu16    Cu   0.33924 0.82693 0.36793 1.000
Cu17    Cu   0.0922 0.82672 0.10147 1.000
Cu18    Cu   0.39669 0.48326 0.19969 1.000
Cu19    Cu   0.0538 0.58218 0.3873 1.000
Cu20    Cu   0.60336 0.65965 0.97607 1.000
Cu21    Cu   0.83612 0.67015 0.63607 1.000
Cu22    Cu   0.31936 0.47034 0.8308 1.000
Cu23    Cu   0.1515 0.37423 0.62494 1.000
Cu24    Cu   0.34783 0.14283 0.63265 1.000
Cu25    Cu   0.14944 0.13545 0.94498 1.000
Cu26    Cu   0.64236 0.93911 0.71771 1.000
Cu27    Cu   0.87429 0.87233 0.87509 1.000
Cu28    Cu   0.49773 0.30678 0.39921 1.000
Cu29    Cu   0.02097 0.37281 0.07636 1.000
Cu30    Cu   0.36552 0.16918 0.1834 1.000
Cu31    Cu   0.60448 0.15051 0.88908 1.000
Cu32    Cu   0.96109 0.15284 0.50355 1.000
O33     O    0.77299 0.79077 0.2585 1.000
O34     O    0.49611 0.45137 0.96311 1.000
O35     O    0.48867 0.98434 0.55364 1.000
O36     O    0.95098 0.48851 0.53389 1.000
O37     O    0.45712 0.00155 0.05629 1.000
O38     O    0.77281 0.24414 0.23845 1.000
O39     O    0.70468 0.75515 0.79826 1.000
O40     O    0.30149 0.68267 0.75912 1.000
O41     O    0.89955 0.50152 0.92766 1.000
O42     O    0.19289 0.69081 0.25796 1.000
O43     O    0.13404 0.98191 0.45456 1.000
O44     O    0.24438 0.25817 0.79259 1.000
O45     O    0.00275 0.97473 0.98829 1.000
O46     O    0.21536 0.34987 0.17672 1.000
O47     O    0.75725 0.19566 0.64301 1.000
O48     O    0.54417 0.53458 0.52062 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.143'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20351 0.2687 0.38656 1.000
Cu2     Cu   0.65222 0.6362 0.34954 1.000
Cu3     Cu   0.87249 0.66836 0.0888 1.000
Cu4     Cu   0.86729 0.39292 0.35121 1.000
Cu5     Cu   0.71518 0.36463 0.01154 1.000
Cu6     Cu   0.94832 0.09452 0.18504 1.000
Cu7     Cu   0.69762 0.0722 0.453 1.000
Cu8     Cu   0.64035 0.9197 0.13876 1.000
Cu9     Cu   0.92082 0.93682 0.39589 1.000
Cu10    Cu   0.36181 0.79645 0.95397 1.000
Cu11    Cu   0.15934 0.80555 0.60658 1.000
Cu12    Cu   0.32804 0.55134 0.4947 1.000
Cu13    Cu   0.07058 0.60743 0.8402 1.000
Cu14    Cu   0.7986 0.38719 0.74608 1.000
Cu15    Cu   0.52257 0.39062 0.67333 1.000
Cu16    Cu   0.3391 0.82693 0.36779 1.000
Cu17    Cu   0.09259 0.82606 0.10174 1.000
Cu18    Cu   0.39703 0.48264 0.19929 1.000
Cu19    Cu   0.05468 0.58292 0.3871 1.000
Cu20    Cu   0.60269 0.66015 0.97619 1.000
Cu21    Cu   0.83515 0.67059 0.63535 1.000
Cu22    Cu   0.31979 0.47092 0.83103 1.000
Cu23    Cu   0.15094 0.3749 0.6247 1.000
Cu24    Cu   0.34834 0.14252 0.63343 1.000
Cu25    Cu   0.14972 0.13607 0.94402 1.000
Cu26    Cu   0.64148 0.93947 0.71665 1.000
Cu27    Cu   0.87436 0.87183 0.87566 1.000
Cu28    Cu   0.49889 0.30559 0.39942 1.000
Cu29    Cu   0.02033 0.37299 0.07576 1.000
Cu30    Cu   0.3665 0.16939 0.18365 1.000
Cu31    Cu   0.60375 0.15039 0.88902 1.000
Cu32    Cu   0.96171 0.15296 0.50305 1.000
O33     O    0.77098 0.79124 0.25816 1.000
O34     O    0.49721 0.4507 0.96333 1.000
O35     O    0.48925 0.98433 0.55275 1.000
O36     O    0.95045 0.48872 0.53342 1.000
O37     O    0.45742 0.00285 0.05663 1.000
O38     O    0.77192 0.24434 0.23748 1.000
O39     O    0.7054 0.75431 0.79941 1.000
O40     O    0.30166 0.68115 0.76089 1.000
O41     O    0.89886 0.50192 0.92783 1.000
O42     O    0.19332 0.69084 0.25756 1.000
O43     O    0.13475 0.98019 0.45425 1.000
O44     O    0.24441 0.26002 0.79323 1.000
O45     O    0.00305 0.97508 0.98833 1.000
O46     O    0.21529 0.34882 0.17683 1.000
O47     O    0.75864 0.19578 0.64269 1.000
O48     O    0.54465 0.53473 0.52147 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.144'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20311 0.26933 0.38677 1.000
Cu2     Cu   0.65269 0.63535 0.3503 1.000
Cu3     Cu   0.87249 0.66804 0.08879 1.000
Cu4     Cu   0.86649 0.39213 0.35136 1.000
Cu5     Cu   0.71583 0.36547 0.01168 1.000
Cu6     Cu   0.94853 0.09432 0.18513 1.000
Cu7     Cu   0.69644 0.07249 0.45343 1.000
Cu8     Cu   0.64065 0.92099 0.13855 1.000
Cu9     Cu   0.92099 0.93624 0.39455 1.000
Cu10    Cu   0.36175 0.79665 0.95464 1.000
Cu11    Cu   0.16047 0.8061 0.60718 1.000
Cu12    Cu   0.32826 0.55008 0.49387 1.000
Cu13    Cu   0.06998 0.60737 0.84061 1.000
Cu14    Cu   0.79725 0.38672 0.74641 1.000
Cu15    Cu   0.52221 0.39048 0.67398 1.000
Cu16    Cu   0.33896 0.82693 0.36767 1.000
Cu17    Cu   0.09301 0.82539 0.10202 1.000
Cu18    Cu   0.39736 0.48204 0.19889 1.000
Cu19    Cu   0.0556 0.58368 0.38689 1.000
Cu20    Cu   0.60202 0.66063 0.97631 1.000
Cu21    Cu   0.83421 0.67101 0.63463 1.000
Cu22    Cu   0.32019 0.47149 0.83126 1.000
Cu23    Cu   0.15037 0.37556 0.62447 1.000
Cu24    Cu   0.34885 0.1422 0.6342 1.000
Cu25    Cu   0.14999 0.13668 0.94307 1.000
Cu26    Cu   0.64059 0.93983 0.71559 1.000
Cu27    Cu   0.8744 0.87132 0.87621 1.000
Cu28    Cu   0.50004 0.30441 0.39963 1.000
Cu29    Cu   0.0197 0.37317 0.07517 1.000
Cu30    Cu   0.36747 0.16958 0.18388 1.000
Cu31    Cu   0.60302 0.15026 0.88897 1.000
Cu32    Cu   0.96234 0.15312 0.50259 1.000
O33     O    0.76908 0.79173 0.25783 1.000
O34     O    0.49836 0.45006 0.96362 1.000
O35     O    0.48981 0.98434 0.55183 1.000
O36     O    0.94986 0.48891 0.53306 1.000
O37     O    0.45772 0.00413 0.05693 1.000
O38     O    0.77099 0.2445 0.23646 1.000
O39     O    0.70616 0.75347 0.80051 1.000
O40     O    0.30172 0.67972 0.76269 1.000
O41     O    0.89818 0.50229 0.928 1.000
O42     O    0.19376 0.6909 0.2571 1.000
O43     O    0.13542 0.9785 0.45399 1.000
O44     O    0.24445 0.26182 0.79386 1.000
O45     O    0.00346 0.97561 0.98844 1.000
O46     O    0.21522 0.34773 0.17694 1.000
O47     O    0.76003 0.19589 0.64238 1.000
O48     O    0.54519 0.53492 0.5222 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.145'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20271 0.26994 0.38696 1.000
Cu2     Cu   0.65314 0.6345 0.35105 1.000
Cu3     Cu   0.87246 0.66772 0.08879 1.000
Cu4     Cu   0.86569 0.39134 0.3515 1.000
Cu5     Cu   0.71646 0.36629 0.01184 1.000
Cu6     Cu   0.94873 0.09414 0.18519 1.000
Cu7     Cu   0.69524 0.07279 0.45385 1.000
Cu8     Cu   0.64094 0.92224 0.13835 1.000
Cu9     Cu   0.92115 0.93558 0.39321 1.000
Cu10    Cu   0.36169 0.79687 0.95529 1.000
Cu11    Cu   0.16158 0.80665 0.60777 1.000
Cu12    Cu   0.32848 0.54884 0.49304 1.000
Cu13    Cu   0.06942 0.60732 0.84101 1.000
Cu14    Cu   0.79594 0.38625 0.74674 1.000
Cu15    Cu   0.52188 0.39032 0.67463 1.000
Cu16    Cu   0.33883 0.82694 0.36755 1.000
Cu17    Cu   0.09346 0.82471 0.10234 1.000
Cu18    Cu   0.39769 0.48147 0.19849 1.000
Cu19    Cu   0.05653 0.58446 0.38666 1.000
Cu20    Cu   0.60136 0.66109 0.97643 1.000
Cu21    Cu   0.83329 0.67142 0.63392 1.000
Cu22    Cu   0.32057 0.47206 0.83149 1.000
Cu23    Cu   0.14978 0.37622 0.62425 1.000
Cu24    Cu   0.34938 0.14188 0.63495 1.000
Cu25    Cu   0.15025 0.13728 0.94212 1.000
Cu26    Cu   0.6397 0.94019 0.71452 1.000
Cu27    Cu   0.87441 0.87079 0.87672 1.000
Cu28    Cu   0.50118 0.30325 0.39984 1.000
Cu29    Cu   0.0191 0.37336 0.07459 1.000
Cu30    Cu   0.36842 0.16975 0.18408 1.000
Cu31    Cu   0.60229 0.15013 0.88891 1.000
Cu32    Cu   0.96298 0.15332 0.50218 1.000
O33     O    0.76729 0.79223 0.2575 1.000
O34     O    0.49957 0.44945 0.96398 1.000
O35     O    0.49034 0.98439 0.55087 1.000
O36     O    0.9492 0.48907 0.53282 1.000
O37     O    0.45804 0.00542 0.05718 1.000
O38     O    0.77005 0.24461 0.23538 1.000
O39     O    0.70695 0.75264 0.80157 1.000
O40     O    0.30167 0.6784 0.7645 1.000
O41     O    0.89752 0.50262 0.9282 1.000
O42     O    0.1942 0.69099 0.25659 1.000
O43     O    0.13605 0.97684 0.45378 1.000
O44     O    0.24451 0.26358 0.79447 1.000
O45     O    0.00396 0.97631 0.98863 1.000
O46     O    0.21517 0.3466 0.17705 1.000
O47     O    0.76142 0.196 0.64206 1.000
O48     O    0.54579 0.53515 0.5228 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.146'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20232 0.27053 0.38715 1.000
Cu2     Cu   0.65356 0.63367 0.35181 1.000
Cu3     Cu   0.87243 0.66739 0.0888 1.000
Cu4     Cu   0.86489 0.39056 0.35165 1.000
Cu5     Cu   0.71706 0.36711 0.01203 1.000
Cu6     Cu   0.94891 0.09398 0.18524 1.000
Cu7     Cu   0.69403 0.0731 0.45425 1.000
Cu8     Cu   0.6412 0.92348 0.13816 1.000
Cu9     Cu   0.92132 0.93487 0.39188 1.000
Cu10    Cu   0.36162 0.79711 0.95593 1.000
Cu11    Cu   0.16268 0.80718 0.60835 1.000
Cu12    Cu   0.32868 0.54764 0.49222 1.000
Cu13    Cu   0.06887 0.60729 0.84139 1.000
Cu14    Cu   0.79466 0.38577 0.74706 1.000
Cu15    Cu   0.52157 0.39014 0.67529 1.000
Cu16    Cu   0.33869 0.82696 0.36744 1.000
Cu17    Cu   0.09393 0.82403 0.10267 1.000
Cu18    Cu   0.39802 0.48091 0.19807 1.000
Cu19    Cu   0.05749 0.58527 0.38643 1.000
Cu20    Cu   0.60071 0.66152 0.97656 1.000
Cu21    Cu   0.83239 0.67181 0.63323 1.000
Cu22    Cu   0.32092 0.47261 0.83172 1.000
Cu23    Cu   0.14918 0.37686 0.62405 1.000
Cu24    Cu   0.3499 0.14155 0.63569 1.000
Cu25    Cu   0.1505 0.13785 0.94118 1.000
Cu26    Cu   0.63881 0.94054 0.71345 1.000
Cu27    Cu   0.87439 0.87026 0.87721 1.000
Cu28    Cu   0.5023 0.30212 0.40005 1.000
Cu29    Cu   0.0185 0.37355 0.07401 1.000
Cu30    Cu   0.36935 0.16992 0.18426 1.000
Cu31    Cu   0.60156 0.15 0.88887 1.000
Cu32    Cu   0.96361 0.15354 0.50181 1.000
O33     O    0.76562 0.79274 0.25718 1.000
O34     O    0.50082 0.44888 0.96441 1.000
O35     O    0.49084 0.98447 0.5499 1.000
O36     O    0.9485 0.4892 0.53268 1.000
O37     O    0.45836 0.00669 0.0574 1.000
O38     O    0.76909 0.24469 0.23427 1.000
O39     O    0.70775 0.75185 0.80257 1.000
O40     O    0.30152 0.67719 0.76633 1.000
O41     O    0.89688 0.50292 0.9284 1.000
O42     O    0.19464 0.69111 0.25601 1.000
O43     O    0.13662 0.9752 0.45362 1.000
O44     O    0.24458 0.26527 0.79506 1.000
O45     O    0.00456 0.97716 0.98887 1.000
O46     O    0.21512 0.34544 0.17715 1.000
O47     O    0.7628 0.19611 0.64174 1.000
O48     O    0.54644 0.53543 0.52329 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.147'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20195 0.27111 0.38733 1.000
Cu2     Cu   0.65396 0.63285 0.35256 1.000
Cu3     Cu   0.87237 0.66705 0.08882 1.000
Cu4     Cu   0.86411 0.38979 0.35181 1.000
Cu5     Cu   0.71765 0.3679 0.01224 1.000
Cu6     Cu   0.94908 0.09386 0.18527 1.000
Cu7     Cu   0.69282 0.0734 0.45464 1.000
Cu8     Cu   0.64145 0.92468 0.13798 1.000
Cu9     Cu   0.92148 0.9341 0.39057 1.000
Cu10    Cu   0.36156 0.79736 0.95655 1.000
Cu11    Cu   0.16377 0.80771 0.60893 1.000
Cu12    Cu   0.32889 0.54645 0.49141 1.000
Cu13    Cu   0.06836 0.60728 0.84176 1.000
Cu14    Cu   0.79342 0.38529 0.74738 1.000
Cu15    Cu   0.52128 0.38993 0.67594 1.000
Cu16    Cu   0.33856 0.82699 0.36734 1.000
Cu17    Cu   0.09442 0.82335 0.10302 1.000
Cu18    Cu   0.39834 0.48037 0.19766 1.000
Cu19    Cu   0.05845 0.58608 0.38618 1.000
Cu20    Cu   0.60006 0.66192 0.97668 1.000
Cu21    Cu   0.8315 0.67219 0.63255 1.000
Cu22    Cu   0.32125 0.47314 0.83195 1.000
Cu23    Cu   0.14856 0.3775 0.62387 1.000
Cu24    Cu   0.35043 0.14122 0.63641 1.000
Cu25    Cu   0.15073 0.13841 0.94025 1.000
Cu26    Cu   0.63792 0.94088 0.71239 1.000
Cu27    Cu   0.87435 0.86972 0.87767 1.000
Cu28    Cu   0.5034 0.30101 0.40025 1.000
Cu29    Cu   0.01793 0.37374 0.07344 1.000
Cu30    Cu   0.37027 0.17008 0.18442 1.000
Cu31    Cu   0.60083 0.14987 0.88882 1.000
Cu32    Cu   0.96425 0.15379 0.50147 1.000
O33     O    0.76408 0.79325 0.25687 1.000
O34     O    0.5021 0.44835 0.96491 1.000
O35     O    0.49131 0.98458 0.5489 1.000
O36     O    0.94774 0.48933 0.53263 1.000
O37     O    0.45868 0.00794 0.05756 1.000
O38     O    0.76811 0.24473 0.23311 1.000
O39     O    0.70857 0.7511 0.80349 1.000
O40     O    0.30126 0.67611 0.76815 1.000
O41     O    0.89626 0.50318 0.92861 1.000
O42     O    0.19509 0.69124 0.25537 1.000
O43     O    0.13715 0.97359 0.45351 1.000
O44     O    0.24466 0.26689 0.79561 1.000
O45     O    0.00525 0.97816 0.98918 1.000
O46     O    0.21508 0.34426 0.17725 1.000
O47     O    0.76419 0.1962 0.64142 1.000
O48     O    0.54714 0.53575 0.52366 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.148'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20158 0.27168 0.38749 1.000
Cu2     Cu   0.65435 0.63205 0.35331 1.000
Cu3     Cu   0.8723 0.66671 0.08886 1.000
Cu4     Cu   0.86333 0.38903 0.35196 1.000
Cu5     Cu   0.7182 0.36868 0.01247 1.000
Cu6     Cu   0.94923 0.09375 0.18529 1.000
Cu7     Cu   0.69161 0.07371 0.45502 1.000
Cu8     Cu   0.64168 0.92586 0.1378 1.000
Cu9     Cu   0.92164 0.93327 0.38927 1.000
Cu10    Cu   0.36149 0.79763 0.95715 1.000
Cu11    Cu   0.16485 0.80822 0.6095 1.000
Cu12    Cu   0.3291 0.5453 0.49061 1.000
Cu13    Cu   0.06787 0.60728 0.84212 1.000
Cu14    Cu   0.79222 0.38481 0.74768 1.000
Cu15    Cu   0.521 0.38972 0.67659 1.000
Cu16    Cu   0.33844 0.82703 0.36725 1.000
Cu17    Cu   0.09493 0.82268 0.10339 1.000
Cu18    Cu   0.39866 0.47985 0.19724 1.000
Cu19    Cu   0.05943 0.5869 0.38593 1.000
Cu20    Cu   0.59943 0.6623 0.9768 1.000
Cu21    Cu   0.83065 0.67255 0.63188 1.000
Cu22    Cu   0.32156 0.47366 0.83219 1.000
Cu23    Cu   0.14793 0.37813 0.62371 1.000
Cu24    Cu   0.35096 0.14089 0.63712 1.000
Cu25    Cu   0.15096 0.13894 0.93934 1.000
Cu26    Cu   0.63705 0.94119 0.71134 1.000
Cu27    Cu   0.87429 0.86918 0.8781 1.000
Cu28    Cu   0.50449 0.29993 0.40046 1.000
Cu29    Cu   0.01739 0.37394 0.07288 1.000
Cu30    Cu   0.37116 0.17022 0.18455 1.000
Cu31    Cu   0.60011 0.14973 0.88878 1.000
Cu32    Cu   0.96489 0.15406 0.50117 1.000
O33     O    0.76266 0.79376 0.25657 1.000
O34     O    0.50341 0.44785 0.96547 1.000
O35     O    0.49173 0.98471 0.54788 1.000
O36     O    0.94695 0.48944 0.53265 1.000
O37     O    0.45901 0.00918 0.05768 1.000
O38     O    0.76713 0.24473 0.23192 1.000
O39     O    0.70939 0.75041 0.80434 1.000
O40     O    0.30091 0.67518 0.76997 1.000
O41     O    0.89567 0.5034 0.92883 1.000
O42     O    0.19555 0.6914 0.25468 1.000
O43     O    0.13762 0.97202 0.45345 1.000
O44     O    0.24476 0.26844 0.79613 1.000
O45     O    0.00603 0.97926 0.98954 1.000
O46     O    0.21505 0.34306 0.17733 1.000
O47     O    0.76557 0.19628 0.64109 1.000
O48     O    0.54787 0.5361 0.52392 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.149'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20123 0.27222 0.38765 1.000
Cu2     Cu   0.65471 0.63125 0.35405 1.000
Cu3     Cu   0.87221 0.66636 0.08891 1.000
Cu4     Cu   0.86256 0.38828 0.35212 1.000
Cu5     Cu   0.71874 0.36944 0.01272 1.000
Cu6     Cu   0.94937 0.09368 0.18528 1.000
Cu7     Cu   0.6904 0.07403 0.45539 1.000
Cu8     Cu   0.64189 0.92701 0.13763 1.000
Cu9     Cu   0.92179 0.93239 0.38799 1.000
Cu10    Cu   0.36141 0.79791 0.95773 1.000
Cu11    Cu   0.16591 0.80872 0.61007 1.000
Cu12    Cu   0.3293 0.54418 0.48982 1.000
Cu13    Cu   0.06741 0.60729 0.84246 1.000
Cu14    Cu   0.79105 0.38434 0.74799 1.000
Cu15    Cu   0.52075 0.38948 0.67723 1.000
Cu16    Cu   0.33832 0.82707 0.36716 1.000
Cu17    Cu   0.09546 0.82201 0.10377 1.000
Cu18    Cu   0.39898 0.47935 0.19682 1.000
Cu19    Cu   0.0604 0.58773 0.38568 1.000
Cu20    Cu   0.5988 0.66266 0.97693 1.000
Cu21    Cu   0.82981 0.6729 0.63122 1.000
Cu22    Cu   0.32185 0.47416 0.83244 1.000
Cu23    Cu   0.1473 0.37875 0.62356 1.000
Cu24    Cu   0.3515 0.14057 0.63782 1.000
Cu25    Cu   0.15117 0.13946 0.93843 1.000
Cu26    Cu   0.63618 0.94149 0.71029 1.000
Cu27    Cu   0.87421 0.86864 0.87852 1.000
Cu28    Cu   0.50556 0.29887 0.40066 1.000
Cu29    Cu   0.01686 0.37413 0.07234 1.000
Cu30    Cu   0.37204 0.17036 0.18466 1.000
Cu31    Cu   0.5994 0.1496 0.88875 1.000
Cu32    Cu   0.96552 0.15435 0.50091 1.000
O33     O    0.76137 0.79426 0.2563 1.000
O34     O    0.50474 0.44739 0.96609 1.000
O35     O    0.4921 0.98488 0.54684 1.000
O36     O    0.94614 0.48955 0.53273 1.000
O37     O    0.45934 0.0104 0.05775 1.000
O38     O    0.76614 0.2447 0.2307 1.000
O39     O    0.7102 0.74978 0.8051 1.000
O40     O    0.30045 0.67441 0.77177 1.000
O41     O    0.8951 0.50358 0.92904 1.000
O42     O    0.19602 0.69157 0.25394 1.000
O43     O    0.13804 0.97049 0.45344 1.000
O44     O    0.24488 0.26991 0.79661 1.000
O45     O    0.00688 0.98047 0.98995 1.000
O46     O    0.21501 0.34185 0.1774 1.000
O47     O    0.76694 0.19634 0.64075 1.000
O48     O    0.54863 0.53647 0.5241 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.150'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20088 0.27276 0.38779 1.000
Cu2     Cu   0.65505 0.63048 0.35479 1.000
Cu3     Cu   0.87211 0.66602 0.08897 1.000
Cu4     Cu   0.8618 0.38754 0.35228 1.000
Cu5     Cu   0.71926 0.37019 0.01299 1.000
Cu6     Cu   0.94949 0.09362 0.18526 1.000
Cu7     Cu   0.6892 0.07434 0.45574 1.000
Cu8     Cu   0.64207 0.92814 0.13747 1.000
Cu9     Cu   0.92194 0.93146 0.38673 1.000
Cu10    Cu   0.36134 0.7982 0.95829 1.000
Cu11    Cu   0.16696 0.80921 0.61064 1.000
Cu12    Cu   0.32951 0.54308 0.48904 1.000
Cu13    Cu   0.06697 0.60731 0.84279 1.000
Cu14    Cu   0.78993 0.38387 0.74828 1.000
Cu15    Cu   0.52051 0.38923 0.67787 1.000
Cu16    Cu   0.3382 0.82713 0.36709 1.000
Cu17    Cu   0.096 0.82136 0.10417 1.000
Cu18    Cu   0.39929 0.47887 0.1964 1.000
Cu19    Cu   0.06138 0.58856 0.38542 1.000
Cu20    Cu   0.59819 0.66299 0.97705 1.000
Cu21    Cu   0.82899 0.67323 0.63058 1.000
Cu22    Cu   0.32212 0.47464 0.83269 1.000
Cu23    Cu   0.14665 0.37936 0.62344 1.000
Cu24    Cu   0.35203 0.14024 0.6385 1.000
Cu25    Cu   0.15138 0.13996 0.93754 1.000
Cu26    Cu   0.63533 0.94177 0.70926 1.000
Cu27    Cu   0.87413 0.86811 0.87891 1.000
Cu28    Cu   0.50662 0.29784 0.40086 1.000
Cu29    Cu   0.01636 0.37433 0.0718 1.000
Cu30    Cu   0.3729 0.17049 0.18475 1.000
Cu31    Cu   0.59868 0.14946 0.88872 1.000
Cu32    Cu   0.96615 0.15466 0.50068 1.000
O33     O    0.76021 0.79473 0.25604 1.000
O34     O    0.50608 0.44697 0.96677 1.000
O35     O    0.49242 0.98506 0.54578 1.000
O36     O    0.9453 0.48967 0.53286 1.000
O37     O    0.45969 0.01159 0.05776 1.000
O38     O    0.76515 0.24464 0.22945 1.000
O39     O    0.71101 0.74922 0.80578 1.000
O40     O    0.29991 0.67382 0.77356 1.000
O41     O    0.89455 0.50372 0.92925 1.000
O42     O    0.1965 0.69175 0.25315 1.000
O43     O    0.1384 0.96899 0.45347 1.000
O44     O    0.24502 0.27129 0.79704 1.000
O45     O    0.00778 0.98175 0.99041 1.000
O46     O    0.21498 0.34062 0.17746 1.000
O47     O    0.76831 0.19638 0.6404 1.000
O48     O    0.54942 0.53686 0.52418 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.151'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20055 0.27328 0.38793 1.000
Cu2     Cu   0.65538 0.62972 0.35552 1.000
Cu3     Cu   0.87199 0.66567 0.08905 1.000
Cu4     Cu   0.86105 0.38681 0.35244 1.000
Cu5     Cu   0.71975 0.37091 0.01328 1.000
Cu6     Cu   0.94959 0.0936 0.18522 1.000
Cu7     Cu   0.68801 0.07465 0.45607 1.000
Cu8     Cu   0.64224 0.92924 0.13731 1.000
Cu9     Cu   0.92209 0.93049 0.38549 1.000
Cu10    Cu   0.36126 0.79852 0.95884 1.000
Cu11    Cu   0.16799 0.80968 0.6112 1.000
Cu12    Cu   0.32971 0.54201 0.48826 1.000
Cu13    Cu   0.06657 0.60735 0.84311 1.000
Cu14    Cu   0.78885 0.3834 0.74856 1.000
Cu15    Cu   0.52029 0.38897 0.67849 1.000
Cu16    Cu   0.33809 0.82719 0.36702 1.000
Cu17    Cu   0.09655 0.82071 0.10457 1.000
Cu18    Cu   0.3996 0.4784 0.19597 1.000
Cu19    Cu   0.06236 0.58938 0.38517 1.000
Cu20    Cu   0.59759 0.6633 0.97718 1.000
Cu21    Cu   0.8282 0.67354 0.62995 1.000
Cu22    Cu   0.32236 0.4751 0.83294 1.000
Cu23    Cu   0.14598 0.37997 0.62333 1.000
Cu24    Cu   0.35256 0.13991 0.63916 1.000
Cu25    Cu   0.15157 0.14044 0.93666 1.000
Cu26    Cu   0.63448 0.94202 0.70824 1.000
Cu27    Cu   0.87403 0.86758 0.87929 1.000
Cu28    Cu   0.50765 0.29683 0.40106 1.000
Cu29    Cu   0.01588 0.37452 0.07128 1.000
Cu30    Cu   0.37374 0.17061 0.18483 1.000
Cu31    Cu   0.59797 0.14933 0.8887 1.000
Cu32    Cu   0.96678 0.15498 0.50048 1.000
O33     O    0.75919 0.79519 0.25581 1.000
O34     O    0.50742 0.44659 0.96749 1.000
O35     O    0.49269 0.98528 0.54471 1.000
O36     O    0.94446 0.4898 0.53303 1.000
O37     O    0.46004 0.01276 0.05771 1.000
O38     O    0.76416 0.24456 0.22818 1.000
O39     O    0.71179 0.74872 0.80637 1.000
O40     O    0.29926 0.6734 0.77533 1.000
O41     O    0.89404 0.50382 0.92945 1.000
O42     O    0.197 0.69194 0.25231 1.000
O43     O    0.13871 0.96754 0.45354 1.000
O44     O    0.24518 0.27259 0.79743 1.000
O45     O    0.00875 0.98309 0.99089 1.000
O46     O    0.21495 0.33939 0.17749 1.000
O47     O    0.76968 0.19641 0.64003 1.000
O48     O    0.55022 0.53727 0.52419 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.152'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20023 0.27379 0.38805 1.000
Cu2     Cu   0.65569 0.62897 0.35624 1.000
Cu3     Cu   0.87185 0.66532 0.08915 1.000
Cu4     Cu   0.86032 0.3861 0.35261 1.000
Cu5     Cu   0.72022 0.37161 0.0136 1.000
Cu6     Cu   0.94968 0.0936 0.18517 1.000
Cu7     Cu   0.68683 0.07497 0.45639 1.000
Cu8     Cu   0.64239 0.93032 0.13715 1.000
Cu9     Cu   0.92222 0.92948 0.38427 1.000
Cu10    Cu   0.36118 0.79884 0.95937 1.000
Cu11    Cu   0.16901 0.81015 0.61177 1.000
Cu12    Cu   0.32993 0.54096 0.4875 1.000
Cu13    Cu   0.06619 0.6074 0.84342 1.000
Cu14    Cu   0.7878 0.38293 0.74884 1.000
Cu15    Cu   0.52008 0.3887 0.67911 1.000
Cu16    Cu   0.33798 0.82726 0.36696 1.000
Cu17    Cu   0.09711 0.82008 0.10498 1.000
Cu18    Cu   0.39991 0.47795 0.19554 1.000
Cu19    Cu   0.06332 0.59021 0.38493 1.000
Cu20    Cu   0.597 0.66358 0.97731 1.000
Cu21    Cu   0.82742 0.67384 0.62933 1.000
Cu22    Cu   0.32259 0.47553 0.83321 1.000
Cu23    Cu   0.14531 0.38056 0.62324 1.000
Cu24    Cu   0.35309 0.13959 0.63982 1.000
Cu25    Cu   0.15175 0.14091 0.93578 1.000
Cu26    Cu   0.63365 0.94225 0.70724 1.000
Cu27    Cu   0.87393 0.86707 0.87966 1.000
Cu28    Cu   0.50867 0.29585 0.40126 1.000
Cu29    Cu   0.01542 0.37471 0.07077 1.000
Cu30    Cu   0.37455 0.17072 0.18489 1.000
Cu31    Cu   0.59727 0.1492 0.88868 1.000
Cu32    Cu   0.9674 0.15531 0.50031 1.000
O33     O    0.75829 0.79562 0.2556 1.000
O34     O    0.50876 0.44625 0.96827 1.000
O35     O    0.4929 0.98551 0.54361 1.000
O36     O    0.94362 0.48994 0.53322 1.000
O37     O    0.4604 0.01391 0.0576 1.000
O38     O    0.76317 0.24444 0.22689 1.000
O39     O    0.71256 0.74831 0.80687 1.000
O40     O    0.29852 0.67318 0.77707 1.000
O41     O    0.89354 0.50389 0.92965 1.000
O42     O    0.19753 0.69213 0.25144 1.000
O43     O    0.13896 0.96612 0.45365 1.000
O44     O    0.24536 0.2738 0.79776 1.000
O45     O    0.00975 0.98446 0.99141 1.000
O46     O    0.21491 0.33815 0.1775 1.000
O47     O    0.77104 0.19641 0.63965 1.000
O48     O    0.55103 0.53768 0.52414 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.153'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19992 0.27428 0.38817 1.000
Cu2     Cu   0.65599 0.62825 0.35695 1.000
Cu3     Cu   0.8717 0.66497 0.08926 1.000
Cu4     Cu   0.85959 0.38539 0.35278 1.000
Cu5     Cu   0.72066 0.37229 0.01394 1.000
Cu6     Cu   0.94976 0.09363 0.18509 1.000
Cu7     Cu   0.68566 0.07529 0.4567 1.000
Cu8     Cu   0.64252 0.93137 0.137 1.000
Cu9     Cu   0.92236 0.92843 0.38307 1.000
Cu10    Cu   0.36109 0.79919 0.95989 1.000
Cu11    Cu   0.17003 0.81059 0.61233 1.000
Cu12    Cu   0.33014 0.53994 0.48674 1.000
Cu13    Cu   0.06583 0.60746 0.84371 1.000
Cu14    Cu   0.7868 0.38246 0.74911 1.000
Cu15    Cu   0.51989 0.38841 0.67972 1.000
Cu16    Cu   0.33787 0.82733 0.36691 1.000
Cu17    Cu   0.09768 0.81947 0.10539 1.000
Cu18    Cu   0.40021 0.47751 0.19511 1.000
Cu19    Cu   0.06429 0.59103 0.38469 1.000
Cu20    Cu   0.59642 0.66385 0.97745 1.000
Cu21    Cu   0.82667 0.67413 0.62872 1.000
Cu22    Cu   0.3228 0.47594 0.83348 1.000
Cu23    Cu   0.14463 0.38115 0.62316 1.000
Cu24    Cu   0.35361 0.13927 0.64046 1.000
Cu25    Cu   0.15192 0.14135 0.93492 1.000
Cu26    Cu   0.63283 0.94246 0.70626 1.000
Cu27    Cu   0.87383 0.86656 0.88002 1.000
Cu28    Cu   0.50968 0.2949 0.40145 1.000
Cu29    Cu   0.01498 0.37491 0.07028 1.000
Cu30    Cu   0.37535 0.17083 0.18492 1.000
Cu31    Cu   0.59656 0.14906 0.88867 1.000
Cu32    Cu   0.96802 0.15564 0.50017 1.000
O33     O    0.75751 0.79602 0.25542 1.000
O34     O    0.51008 0.44595 0.96909 1.000
O35     O    0.49304 0.98576 0.5425 1.000
O36     O    0.94278 0.4901 0.53342 1.000
O37     O    0.46077 0.01503 0.05744 1.000
O38     O    0.76218 0.24431 0.22558 1.000
O39     O    0.71329 0.74796 0.80728 1.000
O40     O    0.29769 0.67315 0.77878 1.000
O41     O    0.89308 0.50392 0.92982 1.000
O42     O    0.19808 0.69232 0.25053 1.000
O43     O    0.13916 0.96475 0.4538 1.000
O44     O    0.24556 0.27492 0.79805 1.000
O45     O    0.01078 0.98585 0.99196 1.000
O46     O    0.21488 0.33691 0.17749 1.000
O47     O    0.77241 0.19638 0.63925 1.000
O48     O    0.55185 0.53808 0.52404 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.154'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19963 0.27476 0.38828 1.000
Cu2     Cu   0.65627 0.62754 0.35765 1.000
Cu3     Cu   0.87153 0.66462 0.08938 1.000
Cu4     Cu   0.85887 0.38469 0.35295 1.000
Cu5     Cu   0.72109 0.37295 0.0143 1.000
Cu6     Cu   0.94982 0.09368 0.18501 1.000
Cu7     Cu   0.6845 0.07561 0.45699 1.000
Cu8     Cu   0.64264 0.93241 0.13686 1.000
Cu9     Cu   0.92249 0.92734 0.38189 1.000
Cu10    Cu   0.36101 0.79954 0.9604 1.000
Cu11    Cu   0.17103 0.81103 0.61289 1.000
Cu12    Cu   0.33036 0.53893 0.48599 1.000
Cu13    Cu   0.0655 0.60754 0.844 1.000
Cu14    Cu   0.78583 0.382 0.74937 1.000
Cu15    Cu   0.51972 0.38812 0.68031 1.000
Cu16    Cu   0.33777 0.82742 0.36687 1.000
Cu17    Cu   0.09825 0.81887 0.1058 1.000
Cu18    Cu   0.40051 0.47709 0.19468 1.000
Cu19    Cu   0.06524 0.59184 0.38445 1.000
Cu20    Cu   0.59584 0.66409 0.97758 1.000
Cu21    Cu   0.82593 0.6744 0.62812 1.000
Cu22    Cu   0.32299 0.47633 0.83377 1.000
Cu23    Cu   0.14394 0.38173 0.62311 1.000
Cu24    Cu   0.35414 0.13896 0.64109 1.000
Cu25    Cu   0.15209 0.14179 0.93406 1.000
Cu26    Cu   0.63202 0.94264 0.70529 1.000
Cu27    Cu   0.87373 0.86607 0.88037 1.000
Cu28    Cu   0.51066 0.29397 0.40164 1.000
Cu29    Cu   0.01457 0.3751 0.06979 1.000
Cu30    Cu   0.37613 0.17093 0.18495 1.000
Cu31    Cu   0.59586 0.14893 0.88866 1.000
Cu32    Cu   0.96863 0.15599 0.50005 1.000
O33     O    0.75686 0.79638 0.25526 1.000
O34     O    0.51138 0.44569 0.96995 1.000
O35     O    0.49311 0.98603 0.54137 1.000
O36     O    0.94194 0.49028 0.53363 1.000
O37     O    0.46115 0.01612 0.05721 1.000
O38     O    0.76121 0.24415 0.22427 1.000
O39     O    0.71398 0.74769 0.80759 1.000
O40     O    0.29677 0.67332 0.78046 1.000
O41     O    0.89265 0.50392 0.92998 1.000
O42     O    0.19866 0.6925 0.2496 1.000
O43     O    0.1393 0.96341 0.45397 1.000
O44     O    0.24578 0.27595 0.79827 1.000
O45     O    0.01184 0.98724 0.99253 1.000
O46     O    0.21484 0.33568 0.17746 1.000
O47     O    0.77377 0.19634 0.63884 1.000
O48     O    0.55266 0.53848 0.52389 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.155'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19934 0.27523 0.38838 1.000
Cu2     Cu   0.65655 0.62686 0.35833 1.000
Cu3     Cu   0.87135 0.66427 0.08953 1.000
Cu4     Cu   0.85815 0.384 0.35312 1.000
Cu5     Cu   0.7215 0.3736 0.01468 1.000
Cu6     Cu   0.94986 0.09376 0.1849 1.000
Cu7     Cu   0.68336 0.07593 0.45727 1.000
Cu8     Cu   0.64273 0.93342 0.13671 1.000
Cu9     Cu   0.92262 0.92622 0.38074 1.000
Cu10    Cu   0.36092 0.79992 0.96089 1.000
Cu11    Cu   0.17202 0.81145 0.61346 1.000
Cu12    Cu   0.33059 0.53795 0.48524 1.000
Cu13    Cu   0.06519 0.60763 0.84427 1.000
Cu14    Cu   0.78489 0.38154 0.74963 1.000
Cu15    Cu   0.51956 0.38781 0.68089 1.000
Cu16    Cu   0.33767 0.8275 0.36683 1.000
Cu17    Cu   0.09883 0.81829 0.10621 1.000
Cu18    Cu   0.40081 0.47667 0.19425 1.000
Cu19    Cu   0.06618 0.59265 0.38423 1.000
Cu20    Cu   0.59528 0.66431 0.97772 1.000
Cu21    Cu   0.82521 0.67465 0.62752 1.000
Cu22    Cu   0.32316 0.47669 0.83406 1.000
Cu23    Cu   0.14323 0.38231 0.62307 1.000
Cu24    Cu   0.35467 0.13865 0.64172 1.000
Cu25    Cu   0.15224 0.14221 0.93321 1.000
Cu26    Cu   0.63123 0.94279 0.70434 1.000
Cu27    Cu   0.87364 0.8656 0.88072 1.000
Cu28    Cu   0.51164 0.29306 0.40184 1.000
Cu29    Cu   0.01419 0.37529 0.06932 1.000
Cu30    Cu   0.37689 0.17103 0.18496 1.000
Cu31    Cu   0.59517 0.1488 0.88866 1.000
Cu32    Cu   0.96923 0.15633 0.49996 1.000
O33     O    0.75633 0.79671 0.25513 1.000
O34     O    0.51266 0.44547 0.97085 1.000
O35     O    0.49311 0.98631 0.54022 1.000
O36     O    0.94112 0.49049 0.53384 1.000
O37     O    0.46154 0.01718 0.05691 1.000
O38     O    0.76024 0.24398 0.22295 1.000
O39     O    0.71464 0.74749 0.80782 1.000
O40     O    0.29575 0.67369 0.78212 1.000
O41     O    0.89225 0.50388 0.93013 1.000
O42     O    0.19928 0.69267 0.24863 1.000
O43     O    0.13938 0.96211 0.45418 1.000
O44     O    0.24602 0.27688 0.79845 1.000
O45     O    0.01291 0.98861 0.99311 1.000
O46     O    0.21479 0.33444 0.1774 1.000
O47     O    0.77513 0.19626 0.6384 1.000
O48     O    0.55345 0.53887 0.52371 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.156'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19907 0.27569 0.38846 1.000
Cu2     Cu   0.65681 0.62619 0.35901 1.000
Cu3     Cu   0.87115 0.66393 0.08969 1.000
Cu4     Cu   0.85745 0.38332 0.3533 1.000
Cu5     Cu   0.7219 0.37422 0.01509 1.000
Cu6     Cu   0.9499 0.09387 0.18478 1.000
Cu7     Cu   0.68224 0.07625 0.45753 1.000
Cu8     Cu   0.64281 0.93442 0.13657 1.000
Cu9     Cu   0.92274 0.92505 0.3796 1.000
Cu10    Cu   0.36082 0.80031 0.96137 1.000
Cu11    Cu   0.17301 0.81187 0.61403 1.000
Cu12    Cu   0.33083 0.53698 0.4845 1.000
Cu13    Cu   0.0649 0.60773 0.84454 1.000
Cu14    Cu   0.78399 0.38108 0.74987 1.000
Cu15    Cu   0.51942 0.3875 0.68146 1.000
Cu16    Cu   0.33758 0.8276 0.3668 1.000
Cu17    Cu   0.09941 0.81773 0.10662 1.000
Cu18    Cu   0.4011 0.47627 0.19381 1.000
Cu19    Cu   0.06712 0.59346 0.38401 1.000
Cu20    Cu   0.59473 0.66452 0.97786 1.000
Cu21    Cu   0.8245 0.67489 0.62694 1.000
Cu22    Cu   0.32332 0.47703 0.83437 1.000
Cu23    Cu   0.14252 0.38288 0.62306 1.000
Cu24    Cu   0.3552 0.13834 0.64234 1.000
Cu25    Cu   0.15239 0.14262 0.93237 1.000
Cu26    Cu   0.63044 0.94292 0.70341 1.000
Cu27    Cu   0.87355 0.86515 0.88106 1.000
Cu28    Cu   0.5126 0.29217 0.40203 1.000
Cu29    Cu   0.01383 0.37548 0.06886 1.000
Cu30    Cu   0.37764 0.17113 0.18496 1.000
Cu31    Cu   0.59447 0.14868 0.88866 1.000
Cu32    Cu   0.96984 0.15668 0.49989 1.000
O33     O    0.75592 0.797 0.25503 1.000
O34     O    0.5139 0.4453 0.97179 1.000
O35     O    0.49304 0.9866 0.53905 1.000
O36     O    0.94032 0.49072 0.53404 1.000
O37     O    0.46195 0.01821 0.05655 1.000
O38     O    0.75929 0.2438 0.22162 1.000
O39     O    0.71525 0.74736 0.80795 1.000
O40     O    0.29464 0.67427 0.78375 1.000
O41     O    0.89189 0.50382 0.93024 1.000
O42     O    0.19993 0.69281 0.24764 1.000
O43     O    0.13941 0.96086 0.45442 1.000
O44     O    0.24628 0.27772 0.79856 1.000
O45     O    0.01399 0.98996 0.9937 1.000
O46     O    0.21474 0.33321 0.17731 1.000
O47     O    0.7765 0.19616 0.63794 1.000
O48     O    0.55423 0.53924 0.52352 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.157'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1988 0.27614 0.38855 1.000
Cu2     Cu   0.65707 0.62554 0.35967 1.000
Cu3     Cu   0.87094 0.66358 0.08987 1.000
Cu4     Cu   0.85675 0.38264 0.35347 1.000
Cu5     Cu   0.72227 0.37482 0.01552 1.000
Cu6     Cu   0.94991 0.094 0.18465 1.000
Cu7     Cu   0.68113 0.07658 0.45778 1.000
Cu8     Cu   0.64288 0.9354 0.13644 1.000
Cu9     Cu   0.92286 0.92386 0.37848 1.000
Cu10    Cu   0.36073 0.80072 0.96184 1.000
Cu11    Cu   0.17399 0.81227 0.6146 1.000
Cu12    Cu   0.33107 0.53602 0.48377 1.000
Cu13    Cu   0.06463 0.60784 0.84479 1.000
Cu14    Cu   0.78312 0.38062 0.75011 1.000
Cu15    Cu   0.51929 0.38717 0.68201 1.000
Cu16    Cu   0.33748 0.82771 0.36678 1.000
Cu17    Cu   0.09999 0.8172 0.10703 1.000
Cu18    Cu   0.40139 0.47587 0.19336 1.000
Cu19    Cu   0.06804 0.59425 0.3838 1.000
Cu20    Cu   0.59418 0.66471 0.978 1.000
Cu21    Cu   0.82381 0.67512 0.62636 1.000
Cu22    Cu   0.32347 0.47735 0.83469 1.000
Cu23    Cu   0.14178 0.38345 0.62305 1.000
Cu24    Cu   0.35572 0.13803 0.64295 1.000
Cu25    Cu   0.15253 0.14301 0.93152 1.000
Cu26    Cu   0.62966 0.94302 0.7025 1.000
Cu27    Cu   0.87348 0.86472 0.88141 1.000
Cu28    Cu   0.51355 0.29131 0.40222 1.000
Cu29    Cu   0.01349 0.37566 0.06842 1.000
Cu30    Cu   0.37837 0.17123 0.18495 1.000
Cu31    Cu   0.59377 0.14855 0.88867 1.000
Cu32    Cu   0.97043 0.15702 0.49984 1.000
O33     O    0.75561 0.79725 0.25496 1.000
O34     O    0.51511 0.44518 0.97277 1.000
O35     O    0.49287 0.9869 0.53786 1.000
O36     O    0.93954 0.49099 0.53423 1.000
O37     O    0.46237 0.01922 0.05612 1.000
O38     O    0.75834 0.2436 0.22029 1.000
O39     O    0.7158 0.74731 0.80799 1.000
O40     O    0.29344 0.67504 0.78534 1.000
O41     O    0.89156 0.50373 0.93033 1.000
O42     O    0.20063 0.69294 0.24664 1.000
O43     O    0.13937 0.95964 0.45468 1.000
O44     O    0.24657 0.27847 0.79861 1.000
O45     O    0.01507 0.99126 0.99431 1.000
O46     O    0.21469 0.33197 0.1772 1.000
O47     O    0.77788 0.19603 0.63745 1.000
O48     O    0.55498 0.53957 0.52331 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.158'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19855 0.27658 0.38862 1.000
Cu2     Cu   0.65733 0.62491 0.36032 1.000
Cu3     Cu   0.87071 0.66324 0.09006 1.000
Cu4     Cu   0.85605 0.38197 0.35365 1.000
Cu5     Cu   0.72264 0.37541 0.01597 1.000
Cu6     Cu   0.94991 0.09416 0.18451 1.000
Cu7     Cu   0.68003 0.07691 0.45802 1.000
Cu8     Cu   0.64293 0.93637 0.13631 1.000
Cu9     Cu   0.92297 0.92262 0.37738 1.000
Cu10    Cu   0.36063 0.80115 0.9623 1.000
Cu11    Cu   0.17497 0.81266 0.61519 1.000
Cu12    Cu   0.33133 0.53508 0.48303 1.000
Cu13    Cu   0.06439 0.60797 0.84504 1.000
Cu14    Cu   0.78227 0.38016 0.75034 1.000
Cu15    Cu   0.51917 0.38684 0.68255 1.000
Cu16    Cu   0.3374 0.82782 0.36676 1.000
Cu17    Cu   0.10058 0.81668 0.10744 1.000
Cu18    Cu   0.40169 0.47549 0.19292 1.000
Cu19    Cu   0.06895 0.59504 0.3836 1.000
Cu20    Cu   0.59365 0.66488 0.97815 1.000
Cu21    Cu   0.82312 0.67534 0.62579 1.000
Cu22    Cu   0.32361 0.47766 0.83502 1.000
Cu23    Cu   0.14104 0.38401 0.62307 1.000
Cu24    Cu   0.35625 0.13773 0.64355 1.000
Cu25    Cu   0.15267 0.1434 0.93068 1.000
Cu26    Cu   0.6289 0.9431 0.7016 1.000
Cu27    Cu   0.87342 0.86431 0.88176 1.000
Cu28    Cu   0.51449 0.29046 0.4024 1.000
Cu29    Cu   0.01317 0.37585 0.06798 1.000
Cu30    Cu   0.37908 0.17132 0.18492 1.000
Cu31    Cu   0.59306 0.14843 0.88868 1.000
Cu32    Cu   0.97102 0.15736 0.49981 1.000
O33     O    0.75542 0.79745 0.25492 1.000
O34     O    0.51627 0.44509 0.97379 1.000
O35     O    0.49263 0.9872 0.53666 1.000
O36     O    0.93879 0.49129 0.5344 1.000
O37     O    0.46281 0.02019 0.05561 1.000
O38     O    0.75741 0.24339 0.21896 1.000
O39     O    0.7163 0.74731 0.80793 1.000
O40     O    0.29215 0.67601 0.78692 1.000
O41     O    0.89126 0.50361 0.93039 1.000
O42     O    0.20138 0.69303 0.24563 1.000
O43     O    0.13927 0.95845 0.45497 1.000
O44     O    0.24687 0.27914 0.79859 1.000
O45     O    0.01614 0.9925 0.99492 1.000
O46     O    0.21463 0.33075 0.17705 1.000
O47     O    0.77926 0.19587 0.63694 1.000
O48     O    0.5557 0.53988 0.52311 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.159'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1983 0.27702 0.38868 1.000
Cu2     Cu   0.65758 0.6243 0.36095 1.000
Cu3     Cu   0.87046 0.66289 0.09027 1.000
Cu4     Cu   0.85536 0.3813 0.35383 1.000
Cu5     Cu   0.72299 0.37597 0.01646 1.000
Cu6     Cu   0.9499 0.09435 0.18435 1.000
Cu7     Cu   0.67895 0.07724 0.45824 1.000
Cu8     Cu   0.64297 0.93733 0.13618 1.000
Cu9     Cu   0.92309 0.92135 0.37629 1.000
Cu10    Cu   0.36053 0.80161 0.96276 1.000
Cu11    Cu   0.17595 0.81303 0.61578 1.000
Cu12    Cu   0.3316 0.53414 0.4823 1.000
Cu13    Cu   0.06416 0.6081 0.84529 1.000
Cu14    Cu   0.78146 0.37969 0.75057 1.000
Cu15    Cu   0.51906 0.3865 0.68308 1.000
Cu16    Cu   0.33731 0.82795 0.36675 1.000
Cu17    Cu   0.10117 0.81619 0.10784 1.000
Cu18    Cu   0.40198 0.4751 0.19246 1.000
Cu19    Cu   0.06986 0.59582 0.38341 1.000
Cu20    Cu   0.59312 0.66503 0.97829 1.000
Cu21    Cu   0.82245 0.67554 0.62522 1.000
Cu22    Cu   0.32373 0.47795 0.83537 1.000
Cu23    Cu   0.14028 0.38458 0.62311 1.000
Cu24    Cu   0.35678 0.13743 0.64415 1.000
Cu25    Cu   0.1528 0.14378 0.92983 1.000
Cu26    Cu   0.62813 0.94314 0.70071 1.000
Cu27    Cu   0.87337 0.86392 0.88212 1.000
Cu28    Cu   0.51543 0.28964 0.40259 1.000
Cu29    Cu   0.01287 0.37603 0.06756 1.000
Cu30    Cu   0.37979 0.17141 0.18489 1.000
Cu31    Cu   0.59236 0.1483 0.8887 1.000
Cu32    Cu   0.97161 0.1577 0.4998 1.000
O33     O    0.75532 0.79762 0.2549 1.000
O34     O    0.51738 0.44506 0.97484 1.000
O35     O    0.49229 0.98751 0.53544 1.000
O36     O    0.93806 0.49162 0.53454 1.000
O37     O    0.46326 0.02113 0.05503 1.000
O38     O    0.7565 0.24317 0.21763 1.000
O39     O    0.71674 0.74739 0.80779 1.000
O40     O    0.29075 0.67716 0.78847 1.000
O41     O    0.891 0.50347 0.93042 1.000
O42     O    0.20219 0.69309 0.24461 1.000
O43     O    0.13912 0.95731 0.45528 1.000
O44     O    0.2472 0.27971 0.79851 1.000
O45     O    0.01721 0.99368 0.99555 1.000
O46     O    0.21456 0.32952 0.17687 1.000
O47     O    0.78066 0.19569 0.6364 1.000
O48     O    0.55638 0.54014 0.52293 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.160'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19807 0.27745 0.38873 1.000
Cu2     Cu   0.65783 0.62371 0.36157 1.000
Cu3     Cu   0.8702 0.66254 0.09051 1.000
Cu4     Cu   0.85466 0.38063 0.35401 1.000
Cu5     Cu   0.72333 0.37652 0.01697 1.000
Cu6     Cu   0.94987 0.09457 0.18418 1.000
Cu7     Cu   0.67788 0.07758 0.45845 1.000
Cu8     Cu   0.643 0.93827 0.13605 1.000
Cu9     Cu   0.9232 0.92004 0.37522 1.000
Cu10    Cu   0.36042 0.80208 0.96321 1.000
Cu11    Cu   0.17694 0.8134 0.61638 1.000
Cu12    Cu   0.33189 0.53322 0.48157 1.000
Cu13    Cu   0.06395 0.60825 0.84553 1.000
Cu14    Cu   0.78066 0.37922 0.75079 1.000
Cu15    Cu   0.51896 0.38615 0.6836 1.000
Cu16    Cu   0.33724 0.82808 0.36675 1.000
Cu17    Cu   0.10176 0.81572 0.10823 1.000
Cu18    Cu   0.40227 0.47473 0.192 1.000
Cu19    Cu   0.07075 0.5966 0.38324 1.000
Cu20    Cu   0.59259 0.66517 0.97844 1.000
Cu21    Cu   0.82179 0.67573 0.62465 1.000
Cu22    Cu   0.32384 0.47823 0.83573 1.000
Cu23    Cu   0.1395 0.38515 0.62316 1.000
Cu24    Cu   0.35731 0.13713 0.64475 1.000
Cu25    Cu   0.15293 0.14416 0.92898 1.000
Cu26    Cu   0.62738 0.94316 0.69984 1.000
Cu27    Cu   0.87334 0.86356 0.88249 1.000
Cu28    Cu   0.51635 0.28883 0.40277 1.000
Cu29    Cu   0.0126 0.37622 0.06715 1.000
Cu30    Cu   0.38048 0.1715 0.18484 1.000
Cu31    Cu   0.59165 0.14818 0.88872 1.000
Cu32    Cu   0.9722 0.15804 0.4998 1.000
O33     O    0.75533 0.79775 0.25491 1.000
O34     O    0.51843 0.44507 0.97593 1.000
O35     O    0.49186 0.98781 0.53419 1.000
O36     O    0.93736 0.492 0.53465 1.000
O37     O    0.46373 0.02205 0.05437 1.000
O38     O    0.7556 0.24294 0.21631 1.000
O39     O    0.71711 0.74752 0.80757 1.000
O40     O    0.28926 0.67849 0.78999 1.000
O41     O    0.89077 0.50331 0.93041 1.000
O42     O    0.20306 0.6931 0.24359 1.000
O43     O    0.13889 0.9562 0.45561 1.000
O44     O    0.24756 0.28019 0.79836 1.000
O45     O    0.01826 0.99477 0.99618 1.000
O46     O    0.21447 0.3283 0.17666 1.000
O47     O    0.78208 0.19548 0.63583 1.000
O48     O    0.55701 0.54036 0.52277 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.161'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19785 0.27788 0.38878 1.000
Cu2     Cu   0.65809 0.62315 0.36217 1.000
Cu3     Cu   0.86992 0.6622 0.09076 1.000
Cu4     Cu   0.85396 0.37996 0.35419 1.000
Cu5     Cu   0.72366 0.37706 0.01751 1.000
Cu6     Cu   0.94983 0.09482 0.184 1.000
Cu7     Cu   0.67683 0.07792 0.45865 1.000
Cu8     Cu   0.64302 0.9392 0.13593 1.000
Cu9     Cu   0.92331 0.91869 0.37416 1.000
Cu10    Cu   0.36031 0.80258 0.96366 1.000
Cu11    Cu   0.17793 0.81376 0.617 1.000
Cu12    Cu   0.33219 0.53229 0.48084 1.000
Cu13    Cu   0.06376 0.60841 0.84576 1.000
Cu14    Cu   0.7799 0.37875 0.751 1.000
Cu15    Cu   0.51888 0.38579 0.6841 1.000
Cu16    Cu   0.33716 0.82821 0.36675 1.000
Cu17    Cu   0.10235 0.81527 0.10861 1.000
Cu18    Cu   0.40256 0.47436 0.19153 1.000
Cu19    Cu   0.07164 0.59738 0.38307 1.000
Cu20    Cu   0.59207 0.6653 0.97859 1.000
Cu21    Cu   0.82113 0.67591 0.62408 1.000
Cu22    Cu   0.32394 0.4785 0.8361 1.000
Cu23    Cu   0.1387 0.38572 0.62323 1.000
Cu24    Cu   0.35785 0.13683 0.64535 1.000
Cu25    Cu   0.15306 0.14453 0.92812 1.000
Cu26    Cu   0.62662 0.94316 0.69897 1.000
Cu27    Cu   0.87333 0.86322 0.88286 1.000
Cu28    Cu   0.51727 0.28804 0.40296 1.000
Cu29    Cu   0.01235 0.3764 0.06674 1.000
Cu30    Cu   0.38116 0.17159 0.18478 1.000
Cu31    Cu   0.59093 0.14806 0.88875 1.000
Cu32    Cu   0.97279 0.15837 0.49983 1.000
O33     O    0.75543 0.79783 0.25494 1.000
O34     O    0.51942 0.44514 0.97705 1.000
O35     O    0.49133 0.98811 0.53293 1.000
O36     O    0.93669 0.49241 0.53472 1.000
O37     O    0.46421 0.02293 0.05364 1.000
O38     O    0.75471 0.24271 0.21499 1.000
O39     O    0.71742 0.74772 0.80725 1.000
O40     O    0.28768 0.67999 0.79149 1.000
O41     O    0.89059 0.50313 0.93036 1.000
O42     O    0.204 0.69306 0.24258 1.000
O43     O    0.1386 0.95513 0.45596 1.000
O44     O    0.24794 0.28059 0.79813 1.000
O45     O    0.01929 0.99579 0.99681 1.000
O46     O    0.21438 0.32709 0.17642 1.000
O47     O    0.78351 0.19524 0.63523 1.000
O48     O    0.5576 0.54053 0.52264 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.162'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19763 0.27831 0.38882 1.000
Cu2     Cu   0.65834 0.6226 0.36275 1.000
Cu3     Cu   0.86963 0.66185 0.09103 1.000
Cu4     Cu   0.85326 0.37929 0.35438 1.000
Cu5     Cu   0.72398 0.37757 0.01808 1.000
Cu6     Cu   0.94977 0.0951 0.18381 1.000
Cu7     Cu   0.6758 0.07827 0.45883 1.000
Cu8     Cu   0.64302 0.94013 0.13581 1.000
Cu9     Cu   0.92342 0.9173 0.3731 1.000
Cu10    Cu   0.3602 0.80311 0.9641 1.000
Cu11    Cu   0.17892 0.81411 0.61764 1.000
Cu12    Cu   0.3325 0.53137 0.4801 1.000
Cu13    Cu   0.06359 0.60859 0.846 1.000
Cu14    Cu   0.77915 0.37826 0.75121 1.000
Cu15    Cu   0.5188 0.38542 0.6846 1.000
Cu16    Cu   0.33709 0.82836 0.36676 1.000
Cu17    Cu   0.10294 0.81486 0.10899 1.000
Cu18    Cu   0.40285 0.47398 0.19106 1.000
Cu19    Cu   0.07252 0.59815 0.38291 1.000
Cu20    Cu   0.59156 0.66541 0.97873 1.000
Cu21    Cu   0.82048 0.67607 0.62351 1.000
Cu22    Cu   0.32403 0.47876 0.83649 1.000
Cu23    Cu   0.13788 0.3863 0.62332 1.000
Cu24    Cu   0.35839 0.13654 0.64596 1.000
Cu25    Cu   0.15318 0.1449 0.92726 1.000
Cu26    Cu   0.62587 0.94312 0.69812 1.000
Cu27    Cu   0.87334 0.86291 0.88325 1.000
Cu28    Cu   0.51819 0.28727 0.40314 1.000
Cu29    Cu   0.01213 0.37658 0.06635 1.000
Cu30    Cu   0.38183 0.17169 0.18472 1.000
Cu31    Cu   0.59021 0.14794 0.88878 1.000
Cu32    Cu   0.97337 0.15869 0.49987 1.000
O33     O    0.75562 0.79787 0.25499 1.000
O34     O    0.52034 0.44525 0.97821 1.000
O35     O    0.49069 0.9884 0.53164 1.000
O36     O    0.93605 0.49286 0.53476 1.000
O37     O    0.46471 0.02378 0.05282 1.000
O38     O    0.75384 0.24247 0.21368 1.000
O39     O    0.71764 0.74798 0.80685 1.000
O40     O    0.28599 0.68164 0.79298 1.000
O41     O    0.89044 0.50294 0.93027 1.000
O42     O    0.20502 0.69296 0.24157 1.000
O43     O    0.13825 0.95409 0.45632 1.000
O44     O    0.24834 0.28091 0.79783 1.000
O45     O    0.02031 0.99671 0.99745 1.000
O46     O    0.21428 0.32587 0.17614 1.000
O47     O    0.78497 0.19497 0.6346 1.000
O48     O    0.55813 0.54065 0.52256 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.163'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19742 0.27874 0.38884 1.000
Cu2     Cu   0.65861 0.62207 0.36331 1.000
Cu3     Cu   0.86931 0.6615 0.09133 1.000
Cu4     Cu   0.85256 0.37861 0.35457 1.000
Cu5     Cu   0.72429 0.37808 0.01869 1.000
Cu6     Cu   0.94969 0.09542 0.1836 1.000
Cu7     Cu   0.67478 0.07862 0.45901 1.000
Cu8     Cu   0.64302 0.94105 0.1357 1.000
Cu9     Cu   0.92353 0.91587 0.37206 1.000
Cu10    Cu   0.36009 0.80367 0.96455 1.000
Cu11    Cu   0.17993 0.81445 0.61829 1.000
Cu12    Cu   0.33284 0.53045 0.47936 1.000
Cu13    Cu   0.06343 0.60878 0.84623 1.000
Cu14    Cu   0.77843 0.37777 0.75141 1.000
Cu15    Cu   0.51873 0.38504 0.68508 1.000
Cu16    Cu   0.33702 0.82852 0.36677 1.000
Cu17    Cu   0.10353 0.81446 0.10935 1.000
Cu18    Cu   0.40314 0.47362 0.19057 1.000
Cu19    Cu   0.0734 0.59893 0.38276 1.000
Cu20    Cu   0.59105 0.66551 0.97889 1.000
Cu21    Cu   0.81983 0.67623 0.62294 1.000
Cu22    Cu   0.32411 0.47902 0.8369 1.000
Cu23    Cu   0.13703 0.38688 0.62343 1.000
Cu24    Cu   0.35894 0.13625 0.64656 1.000
Cu25    Cu   0.15331 0.14527 0.92638 1.000
Cu26    Cu   0.62512 0.94306 0.69728 1.000
Cu27    Cu   0.87337 0.86262 0.88365 1.000
Cu28    Cu   0.5191 0.28652 0.40332 1.000
Cu29    Cu   0.01193 0.37675 0.06596 1.000
Cu30    Cu   0.3825 0.17178 0.18465 1.000
Cu31    Cu   0.58947 0.14783 0.88882 1.000
Cu32    Cu   0.97396 0.15901 0.49992 1.000
O33     O    0.7559 0.79788 0.25507 1.000
O34     O    0.52119 0.44542 0.97941 1.000
O35     O    0.48995 0.98868 0.53033 1.000
O36     O    0.93546 0.49335 0.53476 1.000
O37     O    0.46524 0.02461 0.05192 1.000
O38     O    0.75299 0.24222 0.21238 1.000
O39     O    0.71779 0.7483 0.80637 1.000
O40     O    0.2842 0.68344 0.79444 1.000
O41     O    0.89033 0.50274 0.93014 1.000
O42     O    0.20612 0.6928 0.24059 1.000
O43     O    0.13782 0.95308 0.4567 1.000
O44     O    0.24878 0.28115 0.79745 1.000
O45     O    0.0213 0.99752 0.99809 1.000
O46     O    0.21417 0.32466 0.17583 1.000
O47     O    0.78644 0.19468 0.63394 1.000
O48     O    0.55859 0.5407 0.52253 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.164'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19722 0.27916 0.38886 1.000
Cu2     Cu   0.65888 0.62157 0.36386 1.000
Cu3     Cu   0.86898 0.66115 0.09164 1.000
Cu4     Cu   0.85184 0.37793 0.35475 1.000
Cu5     Cu   0.7246 0.37856 0.01933 1.000
Cu6     Cu   0.9496 0.09576 0.18339 1.000
Cu7     Cu   0.67378 0.07897 0.45917 1.000
Cu8     Cu   0.64302 0.94196 0.13559 1.000
Cu9     Cu   0.92365 0.91439 0.37102 1.000
Cu10    Cu   0.35997 0.80425 0.96499 1.000
Cu11    Cu   0.18094 0.81479 0.61896 1.000
Cu12    Cu   0.33319 0.52952 0.47862 1.000
Cu13    Cu   0.06328 0.60898 0.84645 1.000
Cu14    Cu   0.77773 0.37727 0.7516 1.000
Cu15    Cu   0.51867 0.38465 0.68555 1.000
Cu16    Cu   0.33696 0.82869 0.36679 1.000
Cu17    Cu   0.10411 0.8141 0.10971 1.000
Cu18    Cu   0.40343 0.47325 0.19008 1.000
Cu19    Cu   0.07428 0.5997 0.38262 1.000
Cu20    Cu   0.59055 0.6656 0.97904 1.000
Cu21    Cu   0.81919 0.67638 0.62237 1.000
Cu22    Cu   0.32418 0.47929 0.83732 1.000
Cu23    Cu   0.13617 0.38747 0.62355 1.000
Cu24    Cu   0.35949 0.13595 0.64717 1.000
Cu25    Cu   0.15343 0.14563 0.92549 1.000
Cu26    Cu   0.62436 0.94297 0.69644 1.000
Cu27    Cu   0.87342 0.86236 0.88406 1.000
Cu28    Cu   0.52001 0.28578 0.4035 1.000
Cu29    Cu   0.01175 0.37693 0.06559 1.000
Cu30    Cu   0.38316 0.17187 0.18457 1.000
Cu31    Cu   0.58873 0.14771 0.88885 1.000
Cu32    Cu   0.97454 0.15932 0.49999 1.000
O33     O    0.75626 0.79784 0.25516 1.000
O34     O    0.52196 0.44565 0.98065 1.000
O35     O    0.4891 0.98895 0.52899 1.000
O36     O    0.9349 0.49389 0.53471 1.000
O37     O    0.46577 0.0254 0.05093 1.000
O38     O    0.75216 0.24197 0.2111 1.000
O39     O    0.71786 0.74869 0.8058 1.000
O40     O    0.2823 0.68537 0.79589 1.000
O41     O    0.89025 0.50253 0.92996 1.000
O42     O    0.20731 0.69257 0.23962 1.000
O43     O    0.13732 0.95211 0.45709 1.000
O44     O    0.24924 0.28132 0.79698 1.000
O45     O    0.02227 0.99823 0.99873 1.000
O46     O    0.21404 0.32344 0.17548 1.000
O47     O    0.78795 0.19437 0.63324 1.000
O48     O    0.55899 0.54068 0.52257 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.165'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19703 0.27959 0.38887 1.000
Cu2     Cu   0.65916 0.62108 0.36438 1.000
Cu3     Cu   0.86864 0.6608 0.09198 1.000
Cu4     Cu   0.85112 0.37724 0.35494 1.000
Cu5     Cu   0.7249 0.37904 0.02 1.000
Cu6     Cu   0.94949 0.09613 0.18316 1.000
Cu7     Cu   0.67279 0.07934 0.45932 1.000
Cu8     Cu   0.64301 0.94287 0.13549 1.000
Cu9     Cu   0.92376 0.91287 0.36998 1.000
Cu10    Cu   0.35985 0.80488 0.96544 1.000
Cu11    Cu   0.18197 0.81511 0.61965 1.000
Cu12    Cu   0.33356 0.52859 0.47787 1.000
Cu13    Cu   0.06316 0.60919 0.84668 1.000
Cu14    Cu   0.77704 0.37675 0.75179 1.000
Cu15    Cu   0.51861 0.38425 0.686 1.000
Cu16    Cu   0.3369 0.82887 0.36682 1.000
Cu17    Cu   0.1047 0.81376 0.11005 1.000
Cu18    Cu   0.40373 0.47288 0.18957 1.000
Cu19    Cu   0.07515 0.60047 0.38249 1.000
Cu20    Cu   0.59005 0.66568 0.97919 1.000
Cu21    Cu   0.81855 0.67651 0.62179 1.000
Cu22    Cu   0.32424 0.47956 0.83776 1.000
Cu23    Cu   0.13527 0.38806 0.6237 1.000
Cu24    Cu   0.36005 0.13566 0.64778 1.000
Cu25    Cu   0.15355 0.146 0.92459 1.000
Cu26    Cu   0.6236 0.94285 0.69561 1.000
Cu27    Cu   0.87349 0.86212 0.88449 1.000
Cu28    Cu   0.52092 0.28506 0.40368 1.000
Cu29    Cu   0.01159 0.3771 0.06522 1.000
Cu30    Cu   0.38381 0.17197 0.18449 1.000
Cu31    Cu   0.58797 0.1476 0.88889 1.000
Cu32    Cu   0.97513 0.15962 0.50008 1.000
O33     O    0.7567 0.79777 0.25526 1.000
O34     O    0.52265 0.44593 0.98192 1.000
O35     O    0.48813 0.9892 0.52764 1.000
O36     O    0.93437 0.49447 0.53461 1.000
O37     O    0.46632 0.02617 0.04986 1.000
O38     O    0.75134 0.2417 0.20983 1.000
O39     O    0.71785 0.74914 0.80515 1.000
O40     O    0.28031 0.68743 0.79731 1.000
O41     O    0.89022 0.50231 0.92973 1.000
O42     O    0.20859 0.69227 0.23868 1.000
O43     O    0.13674 0.95116 0.45749 1.000
O44     O    0.24973 0.28141 0.79643 1.000
O45     O    0.02321 0.99883 0.99938 1.000
O46     O    0.21389 0.32223 0.17509 1.000
O47     O    0.78947 0.19403 0.63251 1.000
O48     O    0.55931 0.54059 0.52268 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.166'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19685 0.28002 0.38887 1.000
Cu2     Cu   0.65945 0.62062 0.36488 1.000
Cu3     Cu   0.86827 0.66044 0.09233 1.000
Cu4     Cu   0.85039 0.37655 0.35513 1.000
Cu5     Cu   0.72521 0.37949 0.02071 1.000
Cu6     Cu   0.94936 0.09654 0.18293 1.000
Cu7     Cu   0.67181 0.0797 0.45947 1.000
Cu8     Cu   0.64299 0.94377 0.1354 1.000
Cu9     Cu   0.92388 0.9113 0.36895 1.000
Cu10    Cu   0.35973 0.80553 0.9659 1.000
Cu11    Cu   0.18302 0.81544 0.62037 1.000
Cu12    Cu   0.33395 0.52765 0.47711 1.000
Cu13    Cu   0.06304 0.60942 0.84691 1.000
Cu14    Cu   0.77638 0.37622 0.75198 1.000
Cu15    Cu   0.51857 0.38384 0.68645 1.000
Cu16    Cu   0.33684 0.82906 0.36685 1.000
Cu17    Cu   0.10528 0.81346 0.11038 1.000
Cu18    Cu   0.40402 0.47251 0.18905 1.000
Cu19    Cu   0.07602 0.60124 0.38237 1.000
Cu20    Cu   0.58956 0.66575 0.97934 1.000
Cu21    Cu   0.8179 0.67664 0.62121 1.000
Cu22    Cu   0.32429 0.47984 0.83821 1.000
Cu23    Cu   0.13435 0.38867 0.62386 1.000
Cu24    Cu   0.36062 0.13537 0.64839 1.000
Cu25    Cu   0.15367 0.14637 0.92368 1.000
Cu26    Cu   0.62283 0.9427 0.69478 1.000
Cu27    Cu   0.87359 0.86191 0.88494 1.000
Cu28    Cu   0.52183 0.28435 0.40386 1.000
Cu29    Cu   0.01146 0.37727 0.06486 1.000
Cu30    Cu   0.38446 0.17207 0.18439 1.000
Cu31    Cu   0.5872 0.14749 0.88894 1.000
Cu32    Cu   0.97573 0.1599 0.50018 1.000
O33     O    0.7572 0.79766 0.25537 1.000
O34     O    0.52324 0.44627 0.98322 1.000
O35     O    0.48705 0.98942 0.52626 1.000
O36     O    0.93389 0.4951 0.53446 1.000
O37     O    0.46689 0.0269 0.0487 1.000
O38     O    0.75054 0.24144 0.20857 1.000
O39     O    0.71775 0.74965 0.80443 1.000
O40     O    0.27821 0.68958 0.79873 1.000
O41     O    0.89022 0.50208 0.92944 1.000
O42     O    0.20998 0.69188 0.23777 1.000
O43     O    0.13609 0.95025 0.4579 1.000
O44     O    0.25025 0.28143 0.79579 1.000
O45     O    0.02413 0.9993 0.00002 1.000
O46     O    0.21373 0.32102 0.17467 1.000
O47     O    0.79103 0.19366 0.63174 1.000
O48     O    0.55956 0.54043 0.52286 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.167'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19668 0.28046 0.38886 1.000
Cu2     Cu   0.65975 0.62018 0.36536 1.000
Cu3     Cu   0.86788 0.66009 0.09272 1.000
Cu4     Cu   0.84965 0.37585 0.35533 1.000
Cu5     Cu   0.72551 0.37994 0.02146 1.000
Cu6     Cu   0.94921 0.09698 0.18269 1.000
Cu7     Cu   0.67086 0.08007 0.4596 1.000
Cu8     Cu   0.64297 0.94467 0.13531 1.000
Cu9     Cu   0.924 0.90968 0.36792 1.000
Cu10    Cu   0.3596 0.80622 0.96636 1.000
Cu11    Cu   0.18408 0.81575 0.62111 1.000
Cu12    Cu   0.33437 0.52671 0.47635 1.000
Cu13    Cu   0.06294 0.60967 0.84713 1.000
Cu14    Cu   0.77573 0.37567 0.75216 1.000
Cu15    Cu   0.51853 0.38342 0.68689 1.000
Cu16    Cu   0.33679 0.82926 0.36689 1.000
Cu17    Cu   0.10586 0.81318 0.1107 1.000
Cu18    Cu   0.40432 0.47213 0.18853 1.000
Cu19    Cu   0.07689 0.60202 0.38225 1.000
Cu20    Cu   0.58907 0.66581 0.97949 1.000
Cu21    Cu   0.81726 0.67675 0.62063 1.000
Cu22    Cu   0.32433 0.48013 0.83868 1.000
Cu23    Cu   0.13341 0.38929 0.62405 1.000
Cu24    Cu   0.3612 0.13507 0.64902 1.000
Cu25    Cu   0.15379 0.14673 0.92274 1.000
Cu26    Cu   0.62206 0.94252 0.69396 1.000
Cu27    Cu   0.87371 0.86172 0.8854 1.000
Cu28    Cu   0.52274 0.28367 0.40403 1.000
Cu29    Cu   0.01136 0.37744 0.0645 1.000
Cu30    Cu   0.38511 0.17217 0.18429 1.000
Cu31    Cu   0.58642 0.14738 0.88898 1.000
Cu32    Cu   0.97633 0.16018 0.50029 1.000
O33     O    0.75778 0.79751 0.25549 1.000
O34     O    0.52374 0.44668 0.98457 1.000
O35     O    0.48585 0.98963 0.52485 1.000
O36     O    0.93345 0.49578 0.53426 1.000
O37     O    0.46747 0.02761 0.04746 1.000
O38     O    0.74976 0.24116 0.20734 1.000
O39     O    0.71756 0.75023 0.80362 1.000
O40     O    0.276 0.69183 0.80012 1.000
O41     O    0.89026 0.50186 0.9291 1.000
O42     O    0.21146 0.69141 0.23689 1.000
O43     O    0.13536 0.94937 0.45832 1.000
O44     O    0.25081 0.28139 0.79505 1.000
O45     O    0.02503 0.99966 0.00067 1.000
O46     O    0.21355 0.3198 0.17421 1.000
O47     O    0.79261 0.19328 0.63094 1.000
O48     O    0.55972 0.54018 0.52313 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.168'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19651 0.2809 0.38884 1.000
Cu2     Cu   0.66006 0.61976 0.36582 1.000
Cu3     Cu   0.86748 0.65972 0.09312 1.000
Cu4     Cu   0.8489 0.37514 0.35552 1.000
Cu5     Cu   0.72581 0.38037 0.02224 1.000
Cu6     Cu   0.94904 0.09746 0.18244 1.000
Cu7     Cu   0.66992 0.08044 0.45973 1.000
Cu8     Cu   0.64294 0.94556 0.13523 1.000
Cu9     Cu   0.92413 0.90801 0.36689 1.000
Cu10    Cu   0.35948 0.80696 0.96682 1.000
Cu11    Cu   0.18516 0.81606 0.62187 1.000
Cu12    Cu   0.3348 0.52576 0.47558 1.000
Cu13    Cu   0.06285 0.60993 0.84736 1.000
Cu14    Cu   0.7751 0.37511 0.75233 1.000
Cu15    Cu   0.51849 0.38298 0.68731 1.000
Cu16    Cu   0.33674 0.82947 0.36694 1.000
Cu17    Cu   0.10644 0.81293 0.11101 1.000
Cu18    Cu   0.40462 0.47176 0.18799 1.000
Cu19    Cu   0.07776 0.6028 0.38215 1.000
Cu20    Cu   0.58858 0.66587 0.97963 1.000
Cu21    Cu   0.81661 0.67686 0.62003 1.000
Cu22    Cu   0.32436 0.48044 0.83917 1.000
Cu23    Cu   0.13243 0.38992 0.62425 1.000
Cu24    Cu   0.36179 0.13478 0.64965 1.000
Cu25    Cu   0.15391 0.1471 0.92179 1.000
Cu26    Cu   0.62128 0.94232 0.69314 1.000
Cu27    Cu   0.87386 0.86156 0.88589 1.000
Cu28    Cu   0.52364 0.28301 0.40421 1.000
Cu29    Cu   0.01128 0.3776 0.06416 1.000
Cu30    Cu   0.38576 0.17227 0.18418 1.000
Cu31    Cu   0.58563 0.14727 0.88902 1.000
Cu32    Cu   0.97693 0.16044 0.50042 1.000
O33     O    0.75841 0.79733 0.25561 1.000
O34     O    0.52414 0.44715 0.98595 1.000
O35     O    0.48453 0.98981 0.52343 1.000
O36     O    0.93306 0.4965 0.534 1.000
O37     O    0.46805 0.02828 0.04614 1.000
O38     O    0.74901 0.24087 0.20614 1.000
O39     O    0.71728 0.75088 0.80274 1.000
O40     O    0.27369 0.69416 0.80149 1.000
O41     O    0.89033 0.50163 0.9287 1.000
O42     O    0.21306 0.69084 0.23605 1.000
O43     O    0.13454 0.94852 0.45875 1.000
O44     O    0.2514 0.28129 0.79421 1.000
O45     O    0.0259 0.99988 0.00132 1.000
O46     O    0.21335 0.31858 0.17372 1.000
O47     O    0.79422 0.19287 0.6301 1.000
O48     O    0.55979 0.53986 0.52348 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.169'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19636 0.28134 0.38881 1.000
Cu2     Cu   0.66039 0.61936 0.36626 1.000
Cu3     Cu   0.86705 0.65936 0.09355 1.000
Cu4     Cu   0.84814 0.37441 0.35571 1.000
Cu5     Cu   0.72611 0.38079 0.02307 1.000
Cu6     Cu   0.94886 0.09797 0.18218 1.000
Cu7     Cu   0.66901 0.08082 0.45985 1.000
Cu8     Cu   0.64292 0.94644 0.13516 1.000
Cu9     Cu   0.92427 0.9063 0.36586 1.000
Cu10    Cu   0.35936 0.80773 0.9673 1.000
Cu11    Cu   0.18625 0.81637 0.62266 1.000
Cu12    Cu   0.33526 0.52479 0.4748 1.000
Cu13    Cu   0.06277 0.6102 0.84759 1.000
Cu14    Cu   0.77449 0.37452 0.7525 1.000
Cu15    Cu   0.51846 0.38253 0.68773 1.000
Cu16    Cu   0.3367 0.82969 0.36699 1.000
Cu17    Cu   0.10701 0.81271 0.11131 1.000
Cu18    Cu   0.40492 0.47137 0.18744 1.000
Cu19    Cu   0.07864 0.60358 0.38205 1.000
Cu20    Cu   0.5881 0.66591 0.97978 1.000
Cu21    Cu   0.81597 0.67695 0.61943 1.000
Cu22    Cu   0.32438 0.48076 0.83968 1.000
Cu23    Cu   0.13142 0.39056 0.62447 1.000
Cu24    Cu   0.36238 0.13448 0.65028 1.000
Cu25    Cu   0.15403 0.14746 0.92082 1.000
Cu26    Cu   0.62048 0.94208 0.69232 1.000
Cu27    Cu   0.87403 0.86143 0.88639 1.000
Cu28    Cu   0.52455 0.28237 0.40438 1.000
Cu29    Cu   0.01123 0.37776 0.06382 1.000
Cu30    Cu   0.38641 0.17237 0.18406 1.000
Cu31    Cu   0.58482 0.14717 0.88906 1.000
Cu32    Cu   0.97754 0.16069 0.50055 1.000
O33     O    0.7591 0.79711 0.25573 1.000
O34     O    0.52443 0.44768 0.98736 1.000
O35     O    0.48309 0.98995 0.52197 1.000
O36     O    0.93272 0.49727 0.53368 1.000
O37     O    0.46864 0.02892 0.04473 1.000
O38     O    0.74827 0.24057 0.20496 1.000
O39     O    0.71692 0.75161 0.8018 1.000
O40     O    0.27128 0.69656 0.80283 1.000
O41     O    0.89044 0.50141 0.92824 1.000
O42     O    0.21477 0.69019 0.23525 1.000
O43     O    0.13364 0.9477 0.45918 1.000
O44     O    0.25202 0.28113 0.79327 1.000
O45     O    0.02674 0.99998 0.00196 1.000
O46     O    0.21312 0.31737 0.17318 1.000
O47     O    0.79585 0.19245 0.62924 1.000
O48     O    0.55978 0.53945 0.52392 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.170'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19621 0.28179 0.38876 1.000
Cu2     Cu   0.66073 0.61898 0.36667 1.000
Cu3     Cu   0.86661 0.65899 0.094 1.000
Cu4     Cu   0.84736 0.37368 0.35591 1.000
Cu5     Cu   0.72641 0.3812 0.02393 1.000
Cu6     Cu   0.94865 0.09852 0.18191 1.000
Cu7     Cu   0.66811 0.08119 0.45997 1.000
Cu8     Cu   0.6429 0.94732 0.13509 1.000
Cu9     Cu   0.92441 0.90453 0.36483 1.000
Cu10    Cu   0.35923 0.80855 0.96778 1.000
Cu11    Cu   0.18737 0.81668 0.62348 1.000
Cu12    Cu   0.33574 0.52382 0.47401 1.000
Cu13    Cu   0.0627 0.61049 0.84782 1.000
Cu14    Cu   0.7739 0.37392 0.75266 1.000
Cu15    Cu   0.51843 0.38207 0.68813 1.000
Cu16    Cu   0.33666 0.82993 0.36705 1.000
Cu17    Cu   0.10758 0.81253 0.11159 1.000
Cu18    Cu   0.40522 0.47099 0.18688 1.000
Cu19    Cu   0.07951 0.60437 0.38196 1.000
Cu20    Cu   0.58763 0.66595 0.97992 1.000
Cu21    Cu   0.81532 0.67703 0.61883 1.000
Cu22    Cu   0.32439 0.48111 0.84021 1.000
Cu23    Cu   0.13039 0.39122 0.62471 1.000
Cu24    Cu   0.36299 0.13418 0.65093 1.000
Cu25    Cu   0.15414 0.14783 0.91984 1.000
Cu26    Cu   0.61968 0.9418 0.69149 1.000
Cu27    Cu   0.87423 0.86132 0.88691 1.000
Cu28    Cu   0.52545 0.28175 0.40454 1.000
Cu29    Cu   0.01121 0.37792 0.0635 1.000
Cu30    Cu   0.38706 0.17247 0.18394 1.000
Cu31    Cu   0.584 0.14707 0.8891 1.000
Cu32    Cu   0.97816 0.16092 0.5007 1.000
O33     O    0.75983 0.79685 0.25584 1.000
O34     O    0.52462 0.44828 0.9888 1.000
O35     O    0.48154 0.99007 0.5205 1.000
O36     O    0.93242 0.49809 0.53329 1.000
O37     O    0.46924 0.02952 0.04325 1.000
O38     O    0.74756 0.24026 0.20382 1.000
O39     O    0.71646 0.75241 0.80078 1.000
O40     O    0.26878 0.699 0.80416 1.000
O41     O    0.89059 0.5012 0.92772 1.000
O42     O    0.21659 0.68944 0.23449 1.000
O43     O    0.13265 0.94691 0.45962 1.000
O44     O    0.25269 0.28093 0.79224 1.000
O45     O    0.02756 0.99995 0.0026 1.000
O46     O    0.21287 0.31615 0.17262 1.000
O47     O    0.7975 0.19201 0.62834 1.000
O48     O    0.55968 0.53896 0.52445 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.171'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19607 0.28225 0.38871 1.000
Cu2     Cu   0.66108 0.61863 0.36707 1.000
Cu3     Cu   0.86615 0.65861 0.09447 1.000
Cu4     Cu   0.84657 0.37294 0.3561 1.000
Cu5     Cu   0.72672 0.38159 0.02483 1.000
Cu6     Cu   0.94842 0.0991 0.18164 1.000
Cu7     Cu   0.66724 0.08156 0.46009 1.000
Cu8     Cu   0.64287 0.9482 0.13504 1.000
Cu9     Cu   0.92457 0.90272 0.36381 1.000
Cu10    Cu   0.35911 0.80941 0.96827 1.000
Cu11    Cu   0.18849 0.81699 0.62432 1.000
Cu12    Cu   0.33625 0.52284 0.47321 1.000
Cu13    Cu   0.06265 0.61079 0.84806 1.000
Cu14    Cu   0.77333 0.37329 0.75282 1.000
Cu15    Cu   0.5184 0.3816 0.68852 1.000
Cu16    Cu   0.33663 0.83018 0.36711 1.000
Cu17    Cu   0.10815 0.81237 0.11187 1.000
Cu18    Cu   0.40552 0.47061 0.18631 1.000
Cu19    Cu   0.08038 0.60516 0.38189 1.000
Cu20    Cu   0.58716 0.66598 0.98006 1.000
Cu21    Cu   0.81467 0.67711 0.61822 1.000
Cu22    Cu   0.32439 0.48147 0.84075 1.000
Cu23    Cu   0.12932 0.39189 0.62497 1.000
Cu24    Cu   0.3636 0.13388 0.65158 1.000
Cu25    Cu   0.15425 0.14819 0.91883 1.000
Cu26    Cu   0.61886 0.9415 0.69067 1.000
Cu27    Cu   0.87444 0.86123 0.88745 1.000
Cu28    Cu   0.52634 0.28116 0.4047 1.000
Cu29    Cu   0.01122 0.37808 0.06318 1.000
Cu30    Cu   0.38771 0.17257 0.1838 1.000
Cu31    Cu   0.58317 0.14698 0.88914 1.000
Cu32    Cu   0.97879 0.16113 0.50086 1.000
O33     O    0.76059 0.79656 0.25595 1.000
O34     O    0.52471 0.44895 0.99028 1.000
O35     O    0.47988 0.99015 0.519 1.000
O36     O    0.93217 0.49896 0.53284 1.000
O37     O    0.46982 0.03009 0.04169 1.000
O38     O    0.74688 0.23993 0.20271 1.000
O39     O    0.71592 0.75328 0.79971 1.000
O40     O    0.26618 0.70149 0.80546 1.000
O41     O    0.89076 0.50099 0.92713 1.000
O42     O    0.21852 0.6886 0.23377 1.000
O43     O    0.13158 0.94615 0.46006 1.000
O44     O    0.25338 0.28068 0.79109 1.000
O45     O    0.02836 0.9998 0.00323 1.000
O46     O    0.2126 0.31493 0.17201 1.000
O47     O    0.79915 0.19156 0.62741 1.000
O48     O    0.55948 0.53839 0.52507 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.172'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19594 0.28271 0.38864 1.000
Cu2     Cu   0.66145 0.61829 0.36744 1.000
Cu3     Cu   0.86567 0.65823 0.09496 1.000
Cu4     Cu   0.84577 0.37219 0.3563 1.000
Cu5     Cu   0.72703 0.38198 0.02576 1.000
Cu6     Cu   0.94817 0.09972 0.18136 1.000
Cu7     Cu   0.66639 0.08192 0.4602 1.000
Cu8     Cu   0.64285 0.94906 0.135 1.000
Cu9     Cu   0.92474 0.90087 0.36278 1.000
Cu10    Cu   0.35899 0.81032 0.96877 1.000
Cu11    Cu   0.18964 0.81729 0.62518 1.000
Cu12    Cu   0.33678 0.52184 0.47241 1.000
Cu13    Cu   0.0626 0.61112 0.8483 1.000
Cu14    Cu   0.77278 0.37265 0.75297 1.000
Cu15    Cu   0.51838 0.38111 0.6889 1.000
Cu16    Cu   0.3366 0.83044 0.36719 1.000
Cu17    Cu   0.10871 0.81224 0.11213 1.000
Cu18    Cu   0.40582 0.47022 0.18573 1.000
Cu19    Cu   0.08126 0.60595 0.38181 1.000
Cu20    Cu   0.58669 0.666 0.9802 1.000
Cu21    Cu   0.81401 0.67717 0.6176 1.000
Cu22    Cu   0.32438 0.48186 0.84131 1.000
Cu23    Cu   0.12823 0.39257 0.62525 1.000
Cu24    Cu   0.36423 0.13358 0.65223 1.000
Cu25    Cu   0.15436 0.14855 0.91782 1.000
Cu26    Cu   0.61803 0.94117 0.68985 1.000
Cu27    Cu   0.87468 0.86117 0.88801 1.000
Cu28    Cu   0.52723 0.28061 0.40486 1.000
Cu29    Cu   0.01125 0.37823 0.06287 1.000
Cu30    Cu   0.38835 0.17267 0.18366 1.000
Cu31    Cu   0.58233 0.1469 0.88917 1.000
Cu32    Cu   0.97943 0.16132 0.50103 1.000
O33     O    0.76138 0.79623 0.25604 1.000
O34     O    0.52468 0.44968 0.99177 1.000
O35     O    0.47811 0.9902 0.51749 1.000
O36     O    0.93198 0.49987 0.53233 1.000
O37     O    0.4704 0.03061 0.04008 1.000
O38     O    0.74622 0.23959 0.20165 1.000
O39     O    0.7153 0.75424 0.79858 1.000
O40     O    0.26351 0.704 0.80673 1.000
O41     O    0.89096 0.50079 0.92649 1.000
O42     O    0.22055 0.68768 0.2331 1.000
O43     O    0.13042 0.94542 0.46049 1.000
O44     O    0.25411 0.28039 0.78985 1.000
O45     O    0.02914 0.99952 0.00385 1.000
O46     O    0.21229 0.31371 0.17137 1.000
O47     O    0.80082 0.19111 0.62646 1.000
O48     O    0.55921 0.53773 0.52577 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.173'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19581 0.28318 0.38856 1.000
Cu2     Cu   0.66183 0.61798 0.36779 1.000
Cu3     Cu   0.86517 0.65785 0.09547 1.000
Cu4     Cu   0.84495 0.37143 0.3565 1.000
Cu5     Cu   0.72734 0.38235 0.02673 1.000
Cu6     Cu   0.94789 0.10037 0.18108 1.000
Cu7     Cu   0.66557 0.08227 0.46031 1.000
Cu8     Cu   0.64284 0.94992 0.13497 1.000
Cu9     Cu   0.92492 0.89897 0.36177 1.000
Cu10    Cu   0.35887 0.81126 0.96928 1.000
Cu11    Cu   0.19079 0.8176 0.62607 1.000
Cu12    Cu   0.33733 0.52084 0.4716 1.000
Cu13    Cu   0.06256 0.61145 0.84854 1.000
Cu14    Cu   0.77225 0.37198 0.75312 1.000
Cu15    Cu   0.51836 0.38061 0.68927 1.000
Cu16    Cu   0.33658 0.83072 0.36726 1.000
Cu17    Cu   0.10927 0.81214 0.11238 1.000
Cu18    Cu   0.40612 0.46983 0.18514 1.000
Cu19    Cu   0.08214 0.60675 0.38175 1.000
Cu20    Cu   0.58623 0.66602 0.98033 1.000
Cu21    Cu   0.81336 0.67722 0.61698 1.000
Cu22    Cu   0.32435 0.48227 0.84189 1.000
Cu23    Cu   0.1271 0.39326 0.62554 1.000
Cu24    Cu   0.36486 0.13328 0.65289 1.000
Cu25    Cu   0.15446 0.14891 0.91679 1.000
Cu26    Cu   0.61719 0.94081 0.68903 1.000
Cu27    Cu   0.87494 0.86114 0.88859 1.000
Cu28    Cu   0.5281 0.28008 0.40501 1.000
Cu29    Cu   0.01132 0.37837 0.06257 1.000
Cu30    Cu   0.389 0.17278 0.18351 1.000
Cu31    Cu   0.58148 0.14683 0.88919 1.000
Cu32    Cu   0.98008 0.16149 0.50121 1.000
O33     O    0.76219 0.79587 0.25611 1.000
O34     O    0.52455 0.45047 0.99328 1.000
O35     O    0.47625 0.99021 0.51595 1.000
O36     O    0.93184 0.50082 0.53174 1.000
O37     O    0.47095 0.03108 0.03842 1.000
O38     O    0.74559 0.23922 0.20064 1.000
O39     O    0.71461 0.75527 0.79741 1.000
O40     O    0.26076 0.70652 0.80797 1.000
O41     O    0.89118 0.5006 0.92578 1.000
O42     O    0.22269 0.68667 0.23247 1.000
O43     O    0.12917 0.94472 0.46093 1.000
O44     O    0.25487 0.28008 0.7885 1.000
O45     O    0.0299 0.99912 0.00446 1.000
O46     O    0.21195 0.31249 0.1707 1.000
O47     O    0.80248 0.19065 0.62549 1.000
O48     O    0.55884 0.537 0.52654 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.174'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1957 0.28365 0.38846 1.000
Cu2     Cu   0.66222 0.61769 0.36811 1.000
Cu3     Cu   0.86466 0.65746 0.09601 1.000
Cu4     Cu   0.84413 0.37067 0.35669 1.000
Cu5     Cu   0.72765 0.38271 0.02774 1.000
Cu6     Cu   0.9476 0.10105 0.18079 1.000
Cu7     Cu   0.66478 0.08261 0.46043 1.000
Cu8     Cu   0.64283 0.95076 0.13495 1.000
Cu9     Cu   0.92511 0.89704 0.36076 1.000
Cu10    Cu   0.35875 0.81226 0.9698 1.000
Cu11    Cu   0.19195 0.81791 0.62698 1.000
Cu12    Cu   0.3379 0.51983 0.47079 1.000
Cu13    Cu   0.06253 0.6118 0.84879 1.000
Cu14    Cu   0.77175 0.37129 0.75326 1.000
Cu15    Cu   0.51834 0.3801 0.68963 1.000
Cu16    Cu   0.33656 0.83101 0.36735 1.000
Cu17    Cu   0.10983 0.81207 0.11263 1.000
Cu18    Cu   0.40642 0.46943 0.18456 1.000
Cu19    Cu   0.08301 0.60754 0.38169 1.000
Cu20    Cu   0.58578 0.66604 0.98045 1.000
Cu21    Cu   0.8127 0.67726 0.61635 1.000
Cu22    Cu   0.32432 0.4827 0.84248 1.000
Cu23    Cu   0.12596 0.39397 0.62585 1.000
Cu24    Cu   0.36549 0.13297 0.65355 1.000
Cu25    Cu   0.15456 0.14926 0.91575 1.000
Cu26    Cu   0.61634 0.94041 0.68821 1.000
Cu27    Cu   0.87522 0.86113 0.88918 1.000
Cu28    Cu   0.52897 0.2796 0.40515 1.000
Cu29    Cu   0.01141 0.37851 0.06228 1.000
Cu30    Cu   0.38965 0.17287 0.18336 1.000
Cu31    Cu   0.58062 0.14676 0.88919 1.000
Cu32    Cu   0.98074 0.16163 0.50139 1.000
O33     O    0.763 0.79547 0.25615 1.000
O34     O    0.52432 0.45133 0.9948 1.000
O35     O    0.4743 0.99019 0.51441 1.000
O36     O    0.93175 0.50182 0.53109 1.000
O37     O    0.47148 0.0315 0.03673 1.000
O38     O    0.745 0.23884 0.19969 1.000
O39     O    0.71384 0.75639 0.79619 1.000
O40     O    0.25796 0.70904 0.80919 1.000
O41     O    0.89142 0.50042 0.92501 1.000
O42     O    0.22493 0.68558 0.23189 1.000
O43     O    0.12785 0.94405 0.46136 1.000
O44     O    0.25566 0.27975 0.78706 1.000
O45     O    0.03064 0.9986 0.00505 1.000
O46     O    0.21158 0.31128 0.17001 1.000
O47     O    0.80412 0.19018 0.62451 1.000
O48     O    0.5584 0.53619 0.52738 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.175'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1956 0.28413 0.38835 1.000
Cu2     Cu   0.66261 0.61742 0.36842 1.000
Cu3     Cu   0.86413 0.65707 0.09656 1.000
Cu4     Cu   0.84329 0.3699 0.35689 1.000
Cu5     Cu   0.72796 0.38306 0.02877 1.000
Cu6     Cu   0.94728 0.10177 0.1805 1.000
Cu7     Cu   0.66402 0.08293 0.46055 1.000
Cu8     Cu   0.64282 0.95159 0.13494 1.000
Cu9     Cu   0.92532 0.89507 0.35977 1.000
Cu10    Cu   0.35864 0.81329 0.97033 1.000
Cu11    Cu   0.19312 0.81822 0.6279 1.000
Cu12    Cu   0.33849 0.51882 0.46997 1.000
Cu13    Cu   0.0625 0.61216 0.84904 1.000
Cu14    Cu   0.77127 0.37057 0.75339 1.000
Cu15    Cu   0.51832 0.37957 0.68997 1.000
Cu16    Cu   0.33655 0.83131 0.36744 1.000
Cu17    Cu   0.11038 0.81202 0.11287 1.000
Cu18    Cu   0.4067 0.46904 0.18397 1.000
Cu19    Cu   0.08389 0.60833 0.38164 1.000
Cu20    Cu   0.58535 0.66605 0.98057 1.000
Cu21    Cu   0.81205 0.67729 0.61572 1.000
Cu22    Cu   0.32427 0.48316 0.84309 1.000
Cu23    Cu   0.12479 0.39469 0.62618 1.000
Cu24    Cu   0.36614 0.13266 0.65421 1.000
Cu25    Cu   0.15465 0.1496 0.91469 1.000
Cu26    Cu   0.61547 0.93999 0.6874 1.000
Cu27    Cu   0.87551 0.86114 0.88979 1.000
Cu28    Cu   0.52981 0.27916 0.40528 1.000
Cu29    Cu   0.01154 0.37865 0.062 1.000
Cu30    Cu   0.39029 0.17297 0.1832 1.000
Cu31    Cu   0.57977 0.14671 0.88919 1.000
Cu32    Cu   0.98141 0.16175 0.50158 1.000
O33     O    0.76379 0.79504 0.25617 1.000
O34     O    0.524 0.45223 0.99632 1.000
O35     O    0.47227 0.99013 0.51285 1.000
O36     O    0.93173 0.50285 0.53037 1.000
O37     O    0.47198 0.03186 0.03501 1.000
O38     O    0.74444 0.23842 0.19879 1.000
O39     O    0.713 0.75759 0.79495 1.000
O40     O    0.25511 0.71155 0.81038 1.000
O41     O    0.89167 0.50026 0.92419 1.000
O42     O    0.22724 0.68442 0.23135 1.000
O43     O    0.12645 0.94342 0.46179 1.000
O44     O    0.25647 0.2794 0.78553 1.000
O45     O    0.03135 0.99798 0.00562 1.000
O46     O    0.21118 0.31008 0.16929 1.000
O47     O    0.80574 0.18972 0.62351 1.000
O48     O    0.55788 0.53532 0.52829 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.176'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1955 0.28462 0.38822 1.000
Cu2     Cu   0.66302 0.61717 0.36871 1.000
Cu3     Cu   0.86359 0.65667 0.09712 1.000
Cu4     Cu   0.84246 0.36913 0.35708 1.000
Cu5     Cu   0.72827 0.3834 0.02982 1.000
Cu6     Cu   0.94695 0.10251 0.1802 1.000
Cu7     Cu   0.6633 0.08323 0.46067 1.000
Cu8     Cu   0.64282 0.9524 0.13494 1.000
Cu9     Cu   0.92555 0.89309 0.35879 1.000
Cu10    Cu   0.35854 0.81436 0.97086 1.000
Cu11    Cu   0.19429 0.81853 0.62883 1.000
Cu12    Cu   0.3391 0.5178 0.46915 1.000
Cu13    Cu   0.06248 0.61252 0.84929 1.000
Cu14    Cu   0.77082 0.36984 0.75352 1.000
Cu15    Cu   0.51829 0.37904 0.6903 1.000
Cu16    Cu   0.33654 0.83163 0.36754 1.000
Cu17    Cu   0.11092 0.812 0.1131 1.000
Cu18    Cu   0.40698 0.46864 0.18338 1.000
Cu19    Cu   0.08476 0.60912 0.38159 1.000
Cu20    Cu   0.58492 0.66606 0.98067 1.000
Cu21    Cu   0.8114 0.67731 0.6151 1.000
Cu22    Cu   0.32422 0.48363 0.84371 1.000
Cu23    Cu   0.1236 0.39542 0.62652 1.000
Cu24    Cu   0.36678 0.13235 0.65486 1.000
Cu25    Cu   0.15473 0.14993 0.91364 1.000
Cu26    Cu   0.6146 0.93954 0.68659 1.000
Cu27    Cu   0.87582 0.86117 0.89041 1.000
Cu28    Cu   0.53064 0.27876 0.4054 1.000
Cu29    Cu   0.01169 0.37878 0.06173 1.000
Cu30    Cu   0.39094 0.17307 0.18303 1.000
Cu31    Cu   0.57891 0.14667 0.88917 1.000
Cu32    Cu   0.98209 0.16184 0.50178 1.000
O33     O    0.76457 0.79457 0.25615 1.000
O34     O    0.52358 0.45319 0.99783 1.000
O35     O    0.47018 0.99003 0.51129 1.000
O36     O    0.93175 0.50392 0.52958 1.000
O37     O    0.47243 0.03215 0.0333 1.000
O38     O    0.74391 0.23798 0.19797 1.000
O39     O    0.71211 0.75886 0.79368 1.000
O40     O    0.25224 0.71403 0.81154 1.000
O41     O    0.89193 0.5001 0.92332 1.000
O42     O    0.22963 0.6832 0.23086 1.000
O43     O    0.12498 0.94281 0.46222 1.000
O44     O    0.25729 0.27906 0.78391 1.000
O45     O    0.03205 0.99726 0.00617 1.000
O46     O    0.21075 0.30888 0.16854 1.000
O47     O    0.80732 0.18927 0.62252 1.000
O48     O    0.5573 0.53438 0.52924 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.177'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19542 0.2851 0.38808 1.000
Cu2     Cu   0.66342 0.61694 0.36898 1.000
Cu3     Cu   0.86304 0.65627 0.0977 1.000
Cu4     Cu   0.84161 0.36835 0.35727 1.000
Cu5     Cu   0.72858 0.38373 0.0309 1.000
Cu6     Cu   0.94659 0.10327 0.17991 1.000
Cu7     Cu   0.66261 0.08351 0.4608 1.000
Cu8     Cu   0.64283 0.95319 0.13496 1.000
Cu9     Cu   0.9258 0.89108 0.35782 1.000
Cu10    Cu   0.35844 0.81547 0.9714 1.000
Cu11    Cu   0.19546 0.81885 0.62976 1.000
Cu12    Cu   0.33973 0.51678 0.46834 1.000
Cu13    Cu   0.06246 0.6129 0.84954 1.000
Cu14    Cu   0.77039 0.36909 0.75364 1.000
Cu15    Cu   0.51827 0.3785 0.69062 1.000
Cu16    Cu   0.33654 0.83195 0.36764 1.000
Cu17    Cu   0.11147 0.812 0.11333 1.000
Cu18    Cu   0.40725 0.46825 0.1828 1.000
Cu19    Cu   0.08562 0.6099 0.38155 1.000
Cu20    Cu   0.5845 0.66607 0.98077 1.000
Cu21    Cu   0.81075 0.67732 0.61447 1.000
Cu22    Cu   0.32415 0.48413 0.84435 1.000
Cu23    Cu   0.1224 0.39615 0.62687 1.000
Cu24    Cu   0.36743 0.13203 0.65551 1.000
Cu25    Cu   0.1548 0.15025 0.91258 1.000
Cu26    Cu   0.61371 0.93906 0.68578 1.000
Cu27    Cu   0.87614 0.86122 0.89104 1.000
Cu28    Cu   0.53144 0.27841 0.40551 1.000
Cu29    Cu   0.01188 0.37891 0.06148 1.000
Cu30    Cu   0.39158 0.17316 0.18285 1.000
Cu31    Cu   0.57807 0.14665 0.88913 1.000
Cu32    Cu   0.98278 0.1619 0.50197 1.000
O33     O    0.7653 0.79406 0.25609 1.000
O34     O    0.52309 0.4542 0.99932 1.000
O35     O    0.46804 0.9899 0.50973 1.000
O36     O    0.93184 0.50502 0.52872 1.000
O37     O    0.47283 0.03237 0.03159 1.000
O38     O    0.74342 0.23752 0.19722 1.000
O39     O    0.71117 0.76022 0.7924 1.000
O40     O    0.24937 0.71647 0.81269 1.000
O41     O    0.8922 0.49996 0.9224 1.000
O42     O    0.23208 0.68193 0.23041 1.000
O43     O    0.12344 0.94224 0.46264 1.000
O44     O    0.25813 0.27872 0.78222 1.000
O45     O    0.03273 0.99644 0.00669 1.000
O46     O    0.21028 0.3077 0.16778 1.000
O47     O    0.80885 0.18883 0.62154 1.000
O48     O    0.55666 0.5334 0.53022 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.178'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19535 0.28559 0.38792 1.000
Cu2     Cu   0.66383 0.61673 0.36923 1.000
Cu3     Cu   0.86248 0.65587 0.09828 1.000
Cu4     Cu   0.84077 0.36758 0.35746 1.000
Cu5     Cu   0.72889 0.38404 0.032 1.000
Cu6     Cu   0.94622 0.10406 0.17961 1.000
Cu7     Cu   0.66197 0.08376 0.46093 1.000
Cu8     Cu   0.64284 0.95396 0.13499 1.000
Cu9     Cu   0.92607 0.88906 0.35688 1.000
Cu10    Cu   0.35835 0.81661 0.97193 1.000
Cu11    Cu   0.19662 0.81918 0.6307 1.000
Cu12    Cu   0.34037 0.51577 0.46753 1.000
Cu13    Cu   0.06244 0.61329 0.8498 1.000
Cu14    Cu   0.77 0.36832 0.75376 1.000
Cu15    Cu   0.51824 0.37795 0.69092 1.000
Cu16    Cu   0.33655 0.83228 0.36775 1.000
Cu17    Cu   0.112 0.81201 0.11355 1.000
Cu18    Cu   0.40751 0.46786 0.18223 1.000
Cu19    Cu   0.08648 0.61068 0.38152 1.000
Cu20    Cu   0.58411 0.66608 0.98086 1.000
Cu21    Cu   0.81011 0.67732 0.61386 1.000
Cu22    Cu   0.32407 0.48464 0.84499 1.000
Cu23    Cu   0.12118 0.39689 0.62724 1.000
Cu24    Cu   0.36809 0.13171 0.65615 1.000
Cu25    Cu   0.15486 0.15056 0.91153 1.000
Cu26    Cu   0.61282 0.93856 0.68498 1.000
Cu27    Cu   0.87647 0.86129 0.89167 1.000
Cu28    Cu   0.53221 0.27812 0.40561 1.000
Cu29    Cu   0.0121 0.37902 0.06123 1.000
Cu30    Cu   0.39221 0.17324 0.18267 1.000
Cu31    Cu   0.57723 0.14665 0.88906 1.000
Cu32    Cu   0.98349 0.16194 0.50217 1.000
O33     O    0.76598 0.79352 0.25599 1.000
O34     O    0.52254 0.45524 0.00077 1.000
O35     O    0.46587 0.98974 0.50817 1.000
O36     O    0.93198 0.50614 0.5278 1.000
O37     O    0.47316 0.03251 0.02992 1.000
O38     O    0.74297 0.23702 0.19655 1.000
O39     O    0.7102 0.76164 0.79113 1.000
O40     O    0.24652 0.71887 0.81381 1.000
O41     O    0.89246 0.49982 0.92144 1.000
O42     O    0.23458 0.68062 0.23 1.000
O43     O    0.12185 0.9417 0.46305 1.000
O44     O    0.25897 0.27839 0.78047 1.000
O45     O    0.03339 0.99556 0.00718 1.000
O46     O    0.20978 0.30653 0.16701 1.000
O47     O    0.81031 0.18841 0.62057 1.000
O48     O    0.55597 0.53237 0.53123 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.179'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19528 0.28608 0.38774 1.000
Cu2     Cu   0.66424 0.61654 0.36947 1.000
Cu3     Cu   0.86192 0.65547 0.09888 1.000
Cu4     Cu   0.83992 0.36681 0.35765 1.000
Cu5     Cu   0.72919 0.38435 0.03311 1.000
Cu6     Cu   0.94583 0.10486 0.17931 1.000
Cu7     Cu   0.66136 0.08397 0.46108 1.000
Cu8     Cu   0.64286 0.95471 0.13503 1.000
Cu9     Cu   0.92636 0.88705 0.35596 1.000
Cu10    Cu   0.35826 0.81779 0.97247 1.000
Cu11    Cu   0.19776 0.81951 0.63163 1.000
Cu12    Cu   0.34102 0.51476 0.46673 1.000
Cu13    Cu   0.06242 0.61368 0.85006 1.000
Cu14    Cu   0.76964 0.36754 0.75388 1.000
Cu15    Cu   0.51821 0.37739 0.69121 1.000
Cu16    Cu   0.33655 0.83263 0.36786 1.000
Cu17    Cu   0.11254 0.81204 0.11378 1.000
Cu18    Cu   0.40774 0.46748 0.18168 1.000
Cu19    Cu   0.08732 0.61144 0.38149 1.000
Cu20    Cu   0.58372 0.66608 0.98093 1.000
Cu21    Cu   0.80948 0.67731 0.61325 1.000
Cu22    Cu   0.32399 0.48517 0.84564 1.000
Cu23    Cu   0.11996 0.39763 0.62761 1.000
Cu24    Cu   0.36874 0.13139 0.65678 1.000
Cu25    Cu   0.15492 0.15085 0.91048 1.000
Cu26    Cu   0.61192 0.93803 0.68418 1.000
Cu27    Cu   0.87681 0.86137 0.89232 1.000
Cu28    Cu   0.53295 0.27788 0.40569 1.000
Cu29    Cu   0.01235 0.37914 0.061 1.000
Cu30    Cu   0.39284 0.17332 0.18248 1.000
Cu31    Cu   0.57641 0.14667 0.88898 1.000
Cu32    Cu   0.9842 0.16194 0.50236 1.000
O33     O    0.7666 0.79295 0.25583 1.000
O34     O    0.52193 0.45631 0.00216 1.000
O35     O    0.46368 0.98955 0.50663 1.000
O36     O    0.93218 0.50729 0.52683 1.000
O37     O    0.47342 0.03256 0.02831 1.000
O38     O    0.74256 0.23649 0.19596 1.000
O39     O    0.7092 0.76313 0.78986 1.000
O40     O    0.2437 0.72121 0.81492 1.000
O41     O    0.89271 0.4997 0.92044 1.000
O42     O    0.2371 0.67929 0.22963 1.000
O43     O    0.1202 0.9412 0.46346 1.000
O44     O    0.25981 0.27809 0.77866 1.000
O45     O    0.03402 0.99461 0.00764 1.000
O46     O    0.20925 0.30537 0.16623 1.000
O47     O    0.81169 0.188 0.61962 1.000
O48     O    0.55525 0.53131 0.53225 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.180'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19523 0.28657 0.38755 1.000
Cu2     Cu   0.66464 0.61636 0.36969 1.000
Cu3     Cu   0.86135 0.65507 0.09947 1.000
Cu4     Cu   0.83908 0.36604 0.35783 1.000
Cu5     Cu   0.7295 0.38465 0.03422 1.000
Cu6     Cu   0.94543 0.10567 0.179 1.000
Cu7     Cu   0.6608 0.08415 0.46123 1.000
Cu8     Cu   0.64288 0.95544 0.13509 1.000
Cu9     Cu   0.92668 0.88503 0.35508 1.000
Cu10    Cu   0.35819 0.81898 0.97301 1.000
Cu11    Cu   0.19889 0.81985 0.63254 1.000
Cu12    Cu   0.34167 0.51376 0.46593 1.000
Cu13    Cu   0.06239 0.61407 0.85033 1.000
Cu14    Cu   0.76931 0.36674 0.75398 1.000
Cu15    Cu   0.51818 0.37682 0.69148 1.000
Cu16    Cu   0.33657 0.83298 0.36797 1.000
Cu17    Cu   0.11307 0.81208 0.114 1.000
Cu18    Cu   0.40796 0.4671 0.18114 1.000
Cu19    Cu   0.08816 0.6122 0.38146 1.000
Cu20    Cu   0.58335 0.6661 0.98099 1.000
Cu21    Cu   0.80885 0.67729 0.61265 1.000
Cu22    Cu   0.32389 0.48571 0.8463 1.000
Cu23    Cu   0.11873 0.39838 0.62799 1.000
Cu24    Cu   0.36938 0.13106 0.65739 1.000
Cu25    Cu   0.15496 0.15113 0.90943 1.000
Cu26    Cu   0.61102 0.93749 0.6834 1.000
Cu27    Cu   0.87716 0.86148 0.89296 1.000
Cu28    Cu   0.53366 0.27771 0.40576 1.000
Cu29    Cu   0.01262 0.37924 0.06078 1.000
Cu30    Cu   0.39346 0.1734 0.18228 1.000
Cu31    Cu   0.57562 0.14671 0.88886 1.000
Cu32    Cu   0.98493 0.1619 0.50255 1.000
O33     O    0.76714 0.79234 0.25563 1.000
O34     O    0.52128 0.45739 0.00349 1.000
O35     O    0.46149 0.98934 0.5051 1.000
O36     O    0.93243 0.50845 0.52579 1.000
O37     O    0.4736 0.03251 0.02676 1.000
O38     O    0.74218 0.23592 0.19546 1.000
O39     O    0.70819 0.76468 0.78861 1.000
O40     O    0.24095 0.72348 0.81603 1.000
O41     O    0.89295 0.49958 0.91942 1.000
O42     O    0.23964 0.67795 0.2293 1.000
O43     O    0.11851 0.94073 0.46385 1.000
O44     O    0.26063 0.27782 0.77682 1.000
O45     O    0.03464 0.99361 0.00806 1.000
O46     O    0.20868 0.30424 0.16544 1.000
O47     O    0.81297 0.18762 0.6187 1.000
O48     O    0.55449 0.53022 0.53326 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.181'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19518 0.28706 0.38735 1.000
Cu2     Cu   0.66504 0.6162 0.3699 1.000
Cu3     Cu   0.86078 0.65467 0.10007 1.000
Cu4     Cu   0.83824 0.36529 0.35801 1.000
Cu5     Cu   0.72979 0.38494 0.03534 1.000
Cu6     Cu   0.94501 0.1065 0.1787 1.000
Cu7     Cu   0.66029 0.08429 0.4614 1.000
Cu8     Cu   0.64292 0.95613 0.13515 1.000
Cu9     Cu   0.92702 0.88303 0.35422 1.000
Cu10    Cu   0.35812 0.8202 0.97354 1.000
Cu11    Cu   0.2 0.8202 0.63344 1.000
Cu12    Cu   0.34234 0.51277 0.46515 1.000
Cu13    Cu   0.06236 0.61446 0.85059 1.000
Cu14    Cu   0.76902 0.36593 0.75408 1.000
Cu15    Cu   0.51813 0.37626 0.69175 1.000
Cu16    Cu   0.33658 0.83333 0.36809 1.000
Cu17    Cu   0.11359 0.81214 0.11422 1.000
Cu18    Cu   0.40816 0.46673 0.18064 1.000
Cu19    Cu   0.08899 0.61294 0.38144 1.000
Cu20    Cu   0.583 0.66611 0.98104 1.000
Cu21    Cu   0.80824 0.67727 0.61206 1.000
Cu22    Cu   0.32379 0.48626 0.84696 1.000
Cu23    Cu   0.1175 0.39912 0.62838 1.000
Cu24    Cu   0.37003 0.13072 0.65798 1.000
Cu25    Cu   0.15499 0.15139 0.9084 1.000
Cu26    Cu   0.61011 0.93693 0.68262 1.000
Cu27    Cu   0.8775 0.8616 0.8936 1.000
Cu28    Cu   0.53432 0.2776 0.40582 1.000
Cu29    Cu   0.01292 0.37935 0.06057 1.000
Cu30    Cu   0.39407 0.17347 0.18208 1.000
Cu31    Cu   0.57484 0.14677 0.88871 1.000
Cu32    Cu   0.98566 0.16184 0.50274 1.000
O33     O    0.76759 0.79169 0.25538 1.000
O34     O    0.52061 0.4585 0.00474 1.000
O35     O    0.45931 0.98911 0.50359 1.000
O36     O    0.93273 0.50962 0.52471 1.000
O37     O    0.4737 0.03236 0.02531 1.000
O38     O    0.74185 0.23533 0.19505 1.000
O39     O    0.70718 0.76627 0.7874 1.000
O40     O    0.23827 0.72569 0.81713 1.000
O41     O    0.89318 0.49947 0.91838 1.000
O42     O    0.24218 0.6766 0.22902 1.000
O43     O    0.11679 0.94029 0.46424 1.000
O44     O    0.26143 0.27759 0.77496 1.000
O45     O    0.03523 0.99257 0.00845 1.000
O46     O    0.20808 0.30312 0.16465 1.000
O47     O    0.81415 0.18727 0.61782 1.000
O48     O    0.55372 0.52913 0.53426 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.182'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19515 0.28754 0.38713 1.000
Cu2     Cu   0.66543 0.61606 0.3701 1.000
Cu3     Cu   0.8602 0.65426 0.10067 1.000
Cu4     Cu   0.83742 0.36454 0.35818 1.000
Cu5     Cu   0.73008 0.38522 0.03646 1.000
Cu6     Cu   0.94458 0.10734 0.1784 1.000
Cu7     Cu   0.65982 0.08439 0.46157 1.000
Cu8     Cu   0.64296 0.9568 0.13523 1.000
Cu9     Cu   0.92738 0.88105 0.3534 1.000
Cu10    Cu   0.35806 0.82144 0.97406 1.000
Cu11    Cu   0.20108 0.82057 0.63432 1.000
Cu12    Cu   0.343 0.5118 0.46438 1.000
Cu13    Cu   0.06232 0.61485 0.85086 1.000
Cu14    Cu   0.76877 0.36511 0.75418 1.000
Cu15    Cu   0.51809 0.37569 0.69199 1.000
Cu16    Cu   0.33661 0.8337 0.36821 1.000
Cu17    Cu   0.11411 0.8122 0.11445 1.000
Cu18    Cu   0.40833 0.46637 0.18016 1.000
Cu19    Cu   0.0898 0.61366 0.38142 1.000
Cu20    Cu   0.58268 0.66613 0.98107 1.000
Cu21    Cu   0.80764 0.67723 0.61149 1.000
Cu22    Cu   0.32368 0.48682 0.84762 1.000
Cu23    Cu   0.11628 0.39986 0.62877 1.000
Cu24    Cu   0.37067 0.13038 0.65855 1.000
Cu25    Cu   0.15502 0.15163 0.90739 1.000
Cu26    Cu   0.6092 0.93636 0.68185 1.000
Cu27    Cu   0.87785 0.86173 0.89424 1.000
Cu28    Cu   0.53495 0.27755 0.40585 1.000
Cu29    Cu   0.01325 0.37944 0.06038 1.000
Cu30    Cu   0.39467 0.17353 0.18188 1.000
Cu31    Cu   0.57409 0.14687 0.88854 1.000
Cu32    Cu   0.98641 0.16173 0.50291 1.000
O33     O    0.76794 0.79102 0.25508 1.000
O34     O    0.51994 0.45961 0.00588 1.000
O35     O    0.45716 0.98886 0.50211 1.000
O36     O    0.93308 0.51079 0.52357 1.000
O37     O    0.47371 0.0321 0.02396 1.000
O38     O    0.74156 0.23469 0.19473 1.000
O39     O    0.70617 0.7679 0.78623 1.000
O40     O    0.23569 0.72783 0.81824 1.000
O41     O    0.89338 0.49935 0.91732 1.000
O42     O    0.24471 0.67526 0.22878 1.000
O43     O    0.11505 0.93989 0.46462 1.000
O44     O    0.2622 0.27741 0.77308 1.000
O45     O    0.03579 0.99152 0.00879 1.000
O46     O    0.20746 0.30203 0.16387 1.000
O47     O    0.8152 0.18695 0.61698 1.000
O48     O    0.55294 0.52803 0.53524 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.183'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19512 0.28802 0.38689 1.000
Cu2     Cu   0.66581 0.61593 0.37028 1.000
Cu3     Cu   0.85964 0.65386 0.10126 1.000
Cu4     Cu   0.8366 0.36381 0.35835 1.000
Cu5     Cu   0.73036 0.3855 0.03758 1.000
Cu6     Cu   0.94414 0.10817 0.1781 1.000
Cu7     Cu   0.6594 0.08445 0.46176 1.000
Cu8     Cu   0.64301 0.95745 0.13532 1.000
Cu9     Cu   0.92776 0.87909 0.35261 1.000
Cu10    Cu   0.35801 0.82269 0.97458 1.000
Cu11    Cu   0.20213 0.82094 0.63517 1.000
Cu12    Cu   0.34366 0.51085 0.46363 1.000
Cu13    Cu   0.06228 0.61523 0.85113 1.000
Cu14    Cu   0.76855 0.36428 0.75427 1.000
Cu15    Cu   0.51803 0.37511 0.69223 1.000
Cu16    Cu   0.33663 0.83406 0.36833 1.000
Cu17    Cu   0.11463 0.81226 0.11468 1.000
Cu18    Cu   0.40848 0.46601 0.17971 1.000
Cu19    Cu   0.0906 0.61437 0.3814 1.000
Cu20    Cu   0.58237 0.66616 0.98108 1.000
Cu21    Cu   0.80705 0.67718 0.61093 1.000
Cu22    Cu   0.32357 0.48739 0.84829 1.000
Cu23    Cu   0.11507 0.40059 0.62916 1.000
Cu24    Cu   0.37131 0.13003 0.6591 1.000
Cu25    Cu   0.15503 0.15185 0.90639 1.000
Cu26    Cu   0.60829 0.93578 0.6811 1.000
Cu27    Cu   0.87819 0.86187 0.89487 1.000
Cu28    Cu   0.53553 0.27756 0.40588 1.000
Cu29    Cu   0.0136 0.37953 0.06019 1.000
Cu30    Cu   0.39526 0.17359 0.18167 1.000
Cu31    Cu   0.57338 0.14699 0.88833 1.000
Cu32    Cu   0.98717 0.1616 0.50308 1.000
O33     O    0.76818 0.79032 0.25472 1.000
O34     O    0.51927 0.46071 0.0069 1.000
O35     O    0.45505 0.98859 0.50067 1.000
O36     O    0.93348 0.51197 0.52239 1.000
O37     O    0.47362 0.03173 0.02272 1.000
O38     O    0.7413 0.23403 0.1945 1.000
O39     O    0.70519 0.76956 0.7851 1.000
O40     O    0.23323 0.7299 0.81937 1.000
O41     O    0.89355 0.49924 0.91626 1.000
O42     O    0.24721 0.67393 0.22858 1.000
O43     O    0.11328 0.93952 0.465 1.000
O44     O    0.26293 0.27729 0.7712 1.000
O45     O    0.03633 0.99046 0.0091 1.000
O46     O    0.20681 0.30096 0.1631 1.000
O47     O    0.81613 0.18666 0.61619 1.000
O48     O    0.55216 0.52693 0.53618 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.184'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1951 0.2885 0.38664 1.000
Cu2     Cu   0.66618 0.61581 0.37046 1.000
Cu3     Cu   0.85907 0.65346 0.10185 1.000
Cu4     Cu   0.83579 0.36309 0.35852 1.000
Cu5     Cu   0.73064 0.38577 0.03868 1.000
Cu6     Cu   0.9437 0.10901 0.1778 1.000
Cu7     Cu   0.65903 0.08446 0.46195 1.000
Cu8     Cu   0.64306 0.95806 0.13542 1.000
Cu9     Cu   0.92817 0.87715 0.35186 1.000
Cu10    Cu   0.35796 0.82395 0.97508 1.000
Cu11    Cu   0.20316 0.82132 0.63599 1.000
Cu12    Cu   0.34433 0.50991 0.46289 1.000
Cu13    Cu   0.06222 0.61561 0.8514 1.000
Cu14    Cu   0.76836 0.36345 0.75436 1.000
Cu15    Cu   0.51797 0.37454 0.69246 1.000
Cu16    Cu   0.33666 0.83442 0.36845 1.000
Cu17    Cu   0.11514 0.81232 0.11491 1.000
Cu18    Cu   0.40859 0.46566 0.1793 1.000
Cu19    Cu   0.09138 0.61506 0.38138 1.000
Cu20    Cu   0.58208 0.66619 0.98108 1.000
Cu21    Cu   0.80647 0.67713 0.6104 1.000
Cu22    Cu   0.32344 0.48796 0.84895 1.000
Cu23    Cu   0.11386 0.40132 0.62956 1.000
Cu24    Cu   0.37194 0.12967 0.65961 1.000
Cu25    Cu   0.15503 0.15205 0.90541 1.000
Cu26    Cu   0.60737 0.93519 0.68035 1.000
Cu27    Cu   0.87853 0.86203 0.8955 1.000
Cu28    Cu   0.53607 0.27764 0.40588 1.000
Cu29    Cu   0.01397 0.37962 0.06002 1.000
Cu30    Cu   0.39584 0.17364 0.18146 1.000
Cu31    Cu   0.57269 0.14713 0.88809 1.000
Cu32    Cu   0.98794 0.16143 0.50324 1.000
O33     O    0.76831 0.78959 0.25431 1.000
O34     O    0.51863 0.4618 0.0078 1.000
O35     O    0.453 0.98832 0.49926 1.000
O36     O    0.93391 0.51315 0.52117 1.000
O37     O    0.47343 0.03125 0.02162 1.000
O38     O    0.74108 0.23332 0.19435 1.000
O39     O    0.70423 0.77123 0.78403 1.000
O40     O    0.2309 0.73189 0.82051 1.000
O41     O    0.8937 0.49912 0.9152 1.000
O42     O    0.24968 0.67264 0.22842 1.000
O43     O    0.11151 0.93919 0.46537 1.000
O44     O    0.2636 0.27724 0.76935 1.000
O45     O    0.03684 0.9894 0.00937 1.000
O46     O    0.20613 0.29991 0.16234 1.000
O47     O    0.81692 0.18641 0.61545 1.000
O48     O    0.5514 0.52585 0.53707 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.185'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19509 0.28897 0.38637 1.000
Cu2     Cu   0.66654 0.6157 0.37063 1.000
Cu3     Cu   0.85851 0.65305 0.10242 1.000
Cu4     Cu   0.835 0.36239 0.35868 1.000
Cu5     Cu   0.7309 0.38603 0.03978 1.000
Cu6     Cu   0.94324 0.10985 0.17749 1.000
Cu7     Cu   0.6587 0.08443 0.46217 1.000
Cu8     Cu   0.64312 0.95864 0.13553 1.000
Cu9     Cu   0.92861 0.87525 0.35115 1.000
Cu10    Cu   0.35793 0.82523 0.97558 1.000
Cu11    Cu   0.20415 0.82172 0.63677 1.000
Cu12    Cu   0.34498 0.509 0.46217 1.000
Cu13    Cu   0.06215 0.61598 0.85167 1.000
Cu14    Cu   0.76821 0.3626 0.75444 1.000
Cu15    Cu   0.51791 0.37396 0.69267 1.000
Cu16    Cu   0.33669 0.83479 0.36857 1.000
Cu17    Cu   0.11565 0.81239 0.11516 1.000
Cu18    Cu   0.40867 0.46532 0.17894 1.000
Cu19    Cu   0.09216 0.61574 0.38136 1.000
Cu20    Cu   0.58181 0.66623 0.98107 1.000
Cu21    Cu   0.80591 0.67708 0.60988 1.000
Cu22    Cu   0.32331 0.48854 0.84961 1.000
Cu23    Cu   0.11267 0.40205 0.62995 1.000
Cu24    Cu   0.37257 0.12931 0.6601 1.000
Cu25    Cu   0.15503 0.15224 0.90444 1.000
Cu26    Cu   0.60645 0.93459 0.67961 1.000
Cu27    Cu   0.87886 0.86219 0.89612 1.000
Cu28    Cu   0.53657 0.27779 0.40586 1.000
Cu29    Cu   0.01437 0.3797 0.05986 1.000
Cu30    Cu   0.3964 0.17368 0.18125 1.000
Cu31    Cu   0.57204 0.14731 0.88781 1.000
Cu32    Cu   0.98873 0.16122 0.5034 1.000
O33     O    0.76831 0.78884 0.25385 1.000
O34     O    0.51802 0.46288 0.00855 1.000
O35     O    0.451 0.98805 0.4979 1.000
O36     O    0.93439 0.51432 0.51992 1.000
O37     O    0.47315 0.03065 0.02064 1.000
O38     O    0.7409 0.23259 0.1943 1.000
O39     O    0.70332 0.7729 0.78303 1.000
O40     O    0.22871 0.73382 0.82169 1.000
O41     O    0.89381 0.49899 0.91415 1.000
O42     O    0.2521 0.67138 0.22831 1.000
O43     O    0.10973 0.93889 0.46573 1.000
O44     O    0.26422 0.27725 0.76751 1.000
O45     O    0.03731 0.98836 0.00959 1.000
O46     O    0.20543 0.29888 0.16159 1.000
O47     O    0.81758 0.18619 0.61477 1.000
O48     O    0.55065 0.52479 0.53791 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.186'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19509 0.28944 0.38609 1.000
Cu2     Cu   0.66688 0.6156 0.37078 1.000
Cu3     Cu   0.85796 0.65265 0.10299 1.000
Cu4     Cu   0.83422 0.3617 0.35884 1.000
Cu5     Cu   0.73116 0.38628 0.04087 1.000
Cu6     Cu   0.94278 0.11069 0.17719 1.000
Cu7     Cu   0.65842 0.08435 0.46239 1.000
Cu8     Cu   0.64319 0.9592 0.13564 1.000
Cu9     Cu   0.92906 0.87338 0.35047 1.000
Cu10    Cu   0.3579 0.82651 0.97607 1.000
Cu11    Cu   0.20511 0.82213 0.63751 1.000
Cu12    Cu   0.34564 0.5081 0.46146 1.000
Cu13    Cu   0.06207 0.61634 0.85194 1.000
Cu14    Cu   0.7681 0.36176 0.75452 1.000
Cu15    Cu   0.51783 0.37338 0.69288 1.000
Cu16    Cu   0.33673 0.83515 0.36868 1.000
Cu17    Cu   0.11616 0.81245 0.1154 1.000
Cu18    Cu   0.40872 0.46499 0.17862 1.000
Cu19    Cu   0.09292 0.61639 0.38134 1.000
Cu20    Cu   0.58156 0.66628 0.98103 1.000
Cu21    Cu   0.80537 0.67701 0.60938 1.000
Cu22    Cu   0.32318 0.48912 0.85028 1.000
Cu23    Cu   0.11148 0.40276 0.63034 1.000
Cu24    Cu   0.37319 0.12893 0.66056 1.000
Cu25    Cu   0.15501 0.15241 0.9035 1.000
Cu26    Cu   0.60553 0.934 0.67888 1.000
Cu27    Cu   0.87919 0.86237 0.89673 1.000
Cu28    Cu   0.53702 0.278 0.40583 1.000
Cu29    Cu   0.01478 0.37978 0.0597 1.000
Cu30    Cu   0.39696 0.17372 0.18103 1.000
Cu31    Cu   0.57142 0.14752 0.8875 1.000
Cu32    Cu   0.98952 0.16098 0.50354 1.000
O33     O    0.7682 0.78807 0.25335 1.000
O34     O    0.51745 0.46394 0.00914 1.000
O35     O    0.44908 0.98778 0.49658 1.000
O36     O    0.9349 0.51548 0.51863 1.000
O37     O    0.47277 0.02994 0.01981 1.000
O38     O    0.74075 0.23182 0.19433 1.000
O39     O    0.70247 0.77457 0.7821 1.000
O40     O    0.22667 0.73568 0.82289 1.000
O41     O    0.89388 0.49886 0.9131 1.000
O42     O    0.25447 0.67016 0.22823 1.000
O43     O    0.10795 0.93863 0.4661 1.000
O44     O    0.26477 0.27734 0.76571 1.000
O45     O    0.03776 0.98735 0.00978 1.000
O46     O    0.20471 0.29787 0.16086 1.000
O47     O    0.81809 0.18602 0.61414 1.000
O48     O    0.54994 0.52376 0.53869 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.187'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1951 0.2899 0.38579 1.000
Cu2     Cu   0.66721 0.61551 0.37093 1.000
Cu3     Cu   0.85741 0.65224 0.10355 1.000
Cu4     Cu   0.83345 0.36102 0.35899 1.000
Cu5     Cu   0.73141 0.38653 0.04195 1.000
Cu6     Cu   0.94231 0.11152 0.17689 1.000
Cu7     Cu   0.65818 0.08423 0.46262 1.000
Cu8     Cu   0.64327 0.95973 0.13577 1.000
Cu9     Cu   0.92954 0.87155 0.34983 1.000
Cu10    Cu   0.35788 0.8278 0.97654 1.000
Cu11    Cu   0.20604 0.82255 0.63822 1.000
Cu12    Cu   0.34628 0.50723 0.46077 1.000
Cu13    Cu   0.06197 0.61668 0.85222 1.000
Cu14    Cu   0.76802 0.36091 0.7546 1.000
Cu15    Cu   0.51775 0.3728 0.69308 1.000
Cu16    Cu   0.33677 0.83551 0.3688 1.000
Cu17    Cu   0.11666 0.8125 0.11566 1.000
Cu18    Cu   0.40873 0.46467 0.17835 1.000
Cu19    Cu   0.09367 0.61702 0.38132 1.000
Cu20    Cu   0.58134 0.66635 0.98098 1.000
Cu21    Cu   0.80483 0.67695 0.60891 1.000
Cu22    Cu   0.32304 0.48969 0.85094 1.000
Cu23    Cu   0.11032 0.40347 0.63073 1.000
Cu24    Cu   0.3738 0.12854 0.66099 1.000
Cu25    Cu   0.15498 0.15255 0.90257 1.000
Cu26    Cu   0.6046 0.9334 0.67816 1.000
Cu27    Cu   0.87951 0.86255 0.89732 1.000
Cu28    Cu   0.53743 0.27828 0.40578 1.000
Cu29    Cu   0.01522 0.37985 0.05955 1.000
Cu30    Cu   0.39749 0.17375 0.18081 1.000
Cu31    Cu   0.57084 0.14775 0.88716 1.000
Cu32    Cu   0.99033 0.16071 0.50367 1.000
O33     O    0.76796 0.78729 0.25281 1.000
O34     O    0.51695 0.46496 0.00956 1.000
O35     O    0.44723 0.98751 0.49532 1.000
O36     O    0.93544 0.51664 0.51732 1.000
O37     O    0.4723 0.02912 0.01911 1.000
O38     O    0.74063 0.23101 0.19444 1.000
O39     O    0.70167 0.77621 0.78125 1.000
O40     O    0.22479 0.73749 0.82413 1.000
O41     O    0.89392 0.49871 0.91208 1.000
O42     O    0.25678 0.669 0.2282 1.000
O43     O    0.10618 0.9384 0.46646 1.000
O44     O    0.26525 0.27752 0.76396 1.000
O45     O    0.03818 0.98639 0.00993 1.000
O46     O    0.20396 0.29688 0.16014 1.000
O47     O    0.81845 0.18588 0.61356 1.000
O48     O    0.54926 0.52277 0.53941 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.188'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19511 0.29036 0.38548 1.000
Cu2     Cu   0.66752 0.61543 0.37108 1.000
Cu3     Cu   0.85688 0.65184 0.10409 1.000
Cu4     Cu   0.8327 0.36036 0.35915 1.000
Cu5     Cu   0.73165 0.38678 0.04302 1.000
Cu6     Cu   0.94184 0.11234 0.17658 1.000
Cu7     Cu   0.65798 0.08406 0.46287 1.000
Cu8     Cu   0.64335 0.96023 0.1359 1.000
Cu9     Cu   0.93003 0.86974 0.34923 1.000
Cu10    Cu   0.35787 0.82909 0.977 1.000
Cu11    Cu   0.20694 0.82298 0.63888 1.000
Cu12    Cu   0.34692 0.50638 0.4601 1.000
Cu13    Cu   0.06186 0.61702 0.8525 1.000
Cu14    Cu   0.76798 0.36005 0.75468 1.000
Cu15    Cu   0.51765 0.37221 0.69327 1.000
Cu16    Cu   0.33681 0.83586 0.36891 1.000
Cu17    Cu   0.11717 0.81254 0.11593 1.000
Cu18    Cu   0.40871 0.46436 0.17812 1.000
Cu19    Cu   0.0944 0.61764 0.38129 1.000
Cu20    Cu   0.58113 0.66642 0.98091 1.000
Cu21    Cu   0.80431 0.67688 0.60845 1.000
Cu22    Cu   0.3229 0.49027 0.85159 1.000
Cu23    Cu   0.10916 0.40417 0.63111 1.000
Cu24    Cu   0.37441 0.12813 0.66139 1.000
Cu25    Cu   0.15495 0.15269 0.90167 1.000
Cu26    Cu   0.60366 0.9328 0.67744 1.000
Cu27    Cu   0.87981 0.86275 0.89791 1.000
Cu28    Cu   0.53779 0.27862 0.40572 1.000
Cu29    Cu   0.01567 0.37992 0.05941 1.000
Cu30    Cu   0.39802 0.17377 0.18058 1.000
Cu31    Cu   0.57029 0.14801 0.88679 1.000
Cu32    Cu   0.99114 0.1604 0.50379 1.000
O33     O    0.7676 0.78651 0.25223 1.000
O34     O    0.51651 0.46596 0.00982 1.000
O35     O    0.44546 0.98726 0.49411 1.000
O36     O    0.93601 0.51778 0.51598 1.000
O37     O    0.47175 0.0282 0.01855 1.000
O38     O    0.74054 0.23017 0.19464 1.000
O39     O    0.70095 0.77783 0.78048 1.000
O40     O    0.22306 0.73924 0.82542 1.000
O41     O    0.89392 0.49855 0.91107 1.000
O42     O    0.25903 0.66788 0.22822 1.000
O43     O    0.10441 0.9382 0.46683 1.000
O44     O    0.26565 0.27777 0.76225 1.000
O45     O    0.03857 0.98547 0.01004 1.000
O46     O    0.20321 0.29591 0.15944 1.000
O47     O    0.81868 0.18578 0.61303 1.000
O48     O    0.54862 0.52181 0.54006 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.189'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19513 0.29081 0.38516 1.000
Cu2     Cu   0.66781 0.61535 0.37121 1.000
Cu3     Cu   0.85635 0.65143 0.10462 1.000
Cu4     Cu   0.83196 0.35972 0.3593 1.000
Cu5     Cu   0.73188 0.38702 0.04407 1.000
Cu6     Cu   0.94137 0.11316 0.17628 1.000
Cu7     Cu   0.65783 0.08384 0.46313 1.000
Cu8     Cu   0.64343 0.9607 0.13605 1.000
Cu9     Cu   0.93055 0.86798 0.34866 1.000
Cu10    Cu   0.35787 0.83039 0.97745 1.000
Cu11    Cu   0.2078 0.82343 0.63951 1.000
Cu12    Cu   0.34755 0.50554 0.45944 1.000
Cu13    Cu   0.06173 0.61734 0.85278 1.000
Cu14    Cu   0.76797 0.35918 0.75475 1.000
Cu15    Cu   0.51755 0.37162 0.69346 1.000
Cu16    Cu   0.33685 0.83621 0.36901 1.000
Cu17    Cu   0.11767 0.81258 0.11621 1.000
Cu18    Cu   0.40865 0.46405 0.17795 1.000
Cu19    Cu   0.09513 0.61824 0.38127 1.000
Cu20    Cu   0.58095 0.66651 0.98083 1.000
Cu21    Cu   0.80381 0.6768 0.60802 1.000
Cu22    Cu   0.32275 0.49085 0.85225 1.000
Cu23    Cu   0.10802 0.40487 0.63149 1.000
Cu24    Cu   0.37502 0.12771 0.66175 1.000
Cu25    Cu   0.15491 0.1528 0.90078 1.000
Cu26    Cu   0.60272 0.9322 0.67673 1.000
Cu27    Cu   0.88011 0.86295 0.89849 1.000
Cu28    Cu   0.53812 0.27902 0.40563 1.000
Cu29    Cu   0.01613 0.37999 0.05928 1.000
Cu30    Cu   0.39854 0.17379 0.18036 1.000
Cu31    Cu   0.56977 0.1483 0.88638 1.000
Cu32    Cu   0.99197 0.16006 0.50391 1.000
O33     O    0.76713 0.78571 0.25163 1.000
O34     O    0.51614 0.46692 0.00989 1.000
O35     O    0.44379 0.98703 0.49295 1.000
O36     O    0.9366 0.51891 0.51462 1.000
O37     O    0.47112 0.02719 0.01812 1.000
O38     O    0.74048 0.2293 0.19491 1.000
O39     O    0.70031 0.7794 0.7798 1.000
O40     O    0.22149 0.74094 0.82675 1.000
O41     O    0.89387 0.49837 0.91009 1.000
O42     O    0.26121 0.66682 0.22828 1.000
O43     O    0.10266 0.93804 0.4672 1.000
O44     O    0.26597 0.27811 0.7606 1.000
O45     O    0.03892 0.98462 0.01011 1.000
O46     O    0.20243 0.29495 0.15877 1.000
O47     O    0.81876 0.18572 0.61255 1.000
O48     O    0.54803 0.52089 0.54064 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.190'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19515 0.29126 0.38481 1.000
Cu2     Cu   0.66809 0.61528 0.37135 1.000
Cu3     Cu   0.85583 0.65101 0.10513 1.000
Cu4     Cu   0.83123 0.35908 0.35945 1.000
Cu5     Cu   0.73211 0.38725 0.04512 1.000
Cu6     Cu   0.94089 0.11397 0.17597 1.000
Cu7     Cu   0.65771 0.08359 0.4634 1.000
Cu8     Cu   0.64353 0.96115 0.1362 1.000
Cu9     Cu   0.93108 0.86624 0.34812 1.000
Cu10    Cu   0.35787 0.83169 0.97788 1.000
Cu11    Cu   0.20864 0.8239 0.64009 1.000
Cu12    Cu   0.34817 0.50473 0.4588 1.000
Cu13    Cu   0.06158 0.61764 0.85306 1.000
Cu14    Cu   0.76799 0.35832 0.75482 1.000
Cu15    Cu   0.51744 0.37103 0.69364 1.000
Cu16    Cu   0.33688 0.83655 0.3691 1.000
Cu17    Cu   0.11818 0.81261 0.1165 1.000
Cu18    Cu   0.40855 0.46375 0.17783 1.000
Cu19    Cu   0.09585 0.61882 0.38123 1.000
Cu20    Cu   0.58079 0.66662 0.98072 1.000
Cu21    Cu   0.80332 0.67672 0.60761 1.000
Cu22    Cu   0.3226 0.49143 0.8529 1.000
Cu23    Cu   0.1069 0.40555 0.63187 1.000
Cu24    Cu   0.37563 0.12728 0.66209 1.000
Cu25    Cu   0.15486 0.1529 0.8999 1.000
Cu26    Cu   0.60176 0.93161 0.67601 1.000
Cu27    Cu   0.8804 0.86315 0.89906 1.000
Cu28    Cu   0.5384 0.27949 0.40553 1.000
Cu29    Cu   0.01662 0.38006 0.05915 1.000
Cu30    Cu   0.39904 0.1738 0.18013 1.000
Cu31    Cu   0.56928 0.14861 0.88595 1.000
Cu32    Cu   0.99281 0.15968 0.50401 1.000
O33     O    0.76653 0.78492 0.251 1.000
O34     O    0.51584 0.46784 0.00978 1.000
O35     O    0.4422 0.98681 0.49186 1.000
O36     O    0.93721 0.52003 0.51324 1.000
O37     O    0.47042 0.02609 0.01783 1.000
O38     O    0.74044 0.2284 0.19525 1.000
O39     O    0.69976 0.78092 0.77921 1.000
O40     O    0.22009 0.7426 0.82812 1.000
O41     O    0.89379 0.49816 0.90913 1.000
O42     O    0.26332 0.66582 0.22838 1.000
O43     O    0.10092 0.93791 0.46757 1.000
O44     O    0.26621 0.27854 0.759 1.000
O45     O    0.03924 0.98383 0.01014 1.000
O46     O    0.20165 0.294 0.15811 1.000
O47     O    0.81871 0.1857 0.61212 1.000
O48     O    0.5475 0.52003 0.54114 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.191'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19518 0.2917 0.38445 1.000
Cu2     Cu   0.66836 0.61521 0.37147 1.000
Cu3     Cu   0.85532 0.65059 0.10563 1.000
Cu4     Cu   0.83052 0.35847 0.3596 1.000
Cu5     Cu   0.73232 0.38748 0.04615 1.000
Cu6     Cu   0.94041 0.11477 0.17566 1.000
Cu7     Cu   0.65763 0.08329 0.46369 1.000
Cu8     Cu   0.64362 0.96158 0.13636 1.000
Cu9     Cu   0.93163 0.86452 0.34761 1.000
Cu10    Cu   0.35788 0.833 0.9783 1.000
Cu11    Cu   0.20946 0.82438 0.64064 1.000
Cu12    Cu   0.34878 0.50394 0.45816 1.000
Cu13    Cu   0.06142 0.61794 0.85334 1.000
Cu14    Cu   0.76805 0.35744 0.7549 1.000
Cu15    Cu   0.51732 0.37044 0.69383 1.000
Cu16    Cu   0.33692 0.83688 0.36919 1.000
Cu17    Cu   0.11869 0.81262 0.1168 1.000
Cu18    Cu   0.40842 0.46345 0.17776 1.000
Cu19    Cu   0.09657 0.61938 0.38119 1.000
Cu20    Cu   0.58064 0.66674 0.9806 1.000
Cu21    Cu   0.80283 0.67664 0.60722 1.000
Cu22    Cu   0.32244 0.49201 0.85355 1.000
Cu23    Cu   0.10578 0.40624 0.63224 1.000
Cu24    Cu   0.37623 0.12683 0.66239 1.000
Cu25    Cu   0.15481 0.15298 0.89904 1.000
Cu26    Cu   0.60078 0.93103 0.67529 1.000
Cu27    Cu   0.88067 0.86337 0.89961 1.000
Cu28    Cu   0.53865 0.28001 0.40541 1.000
Cu29    Cu   0.01712 0.38013 0.05902 1.000
Cu30    Cu   0.39954 0.17381 0.1799 1.000
Cu31    Cu   0.56882 0.14894 0.88549 1.000
Cu32    Cu   0.99366 0.15927 0.50411 1.000
O33     O    0.76582 0.78414 0.25036 1.000
O34     O    0.51561 0.46871 0.0095 1.000
O35     O    0.44071 0.98662 0.49082 1.000
O36     O    0.93784 0.52113 0.51184 1.000
O37     O    0.46966 0.02493 0.01765 1.000
O38     O    0.74041 0.22748 0.19566 1.000
O39     O    0.69931 0.78238 0.77873 1.000
O40     O    0.21884 0.74423 0.82954 1.000
O41     O    0.89366 0.49793 0.9082 1.000
O42     O    0.26537 0.66489 0.22854 1.000
O43     O    0.0992 0.93782 0.46796 1.000
O44     O    0.26636 0.27906 0.75746 1.000
O45     O    0.03953 0.98311 0.01015 1.000
O46     O    0.20085 0.29306 0.15748 1.000
O47     O    0.81853 0.18572 0.61172 1.000
O48     O    0.54702 0.51921 0.54157 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.192'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19522 0.29214 0.38408 1.000
Cu2     Cu   0.6686 0.61515 0.3716 1.000
Cu3     Cu   0.85482 0.65016 0.10612 1.000
Cu4     Cu   0.82982 0.35786 0.35975 1.000
Cu5     Cu   0.73253 0.38771 0.04718 1.000
Cu6     Cu   0.93993 0.11557 0.17534 1.000
Cu7     Cu   0.65759 0.08295 0.46398 1.000
Cu8     Cu   0.64373 0.96199 0.13652 1.000
Cu9     Cu   0.9322 0.86284 0.34713 1.000
Cu10    Cu   0.3579 0.83432 0.97871 1.000
Cu11    Cu   0.21024 0.82487 0.64115 1.000
Cu12    Cu   0.34938 0.50317 0.45754 1.000
Cu13    Cu   0.06123 0.61821 0.85363 1.000
Cu14    Cu   0.76814 0.35655 0.75497 1.000
Cu15    Cu   0.51719 0.36983 0.69401 1.000
Cu16    Cu   0.33696 0.8372 0.36927 1.000
Cu17    Cu   0.1192 0.81262 0.11711 1.000
Cu18    Cu   0.40824 0.46316 0.17774 1.000
Cu19    Cu   0.09728 0.61993 0.38115 1.000
Cu20    Cu   0.58052 0.66688 0.98045 1.000
Cu21    Cu   0.80236 0.67656 0.60686 1.000
Cu22    Cu   0.32229 0.49259 0.85421 1.000
Cu23    Cu   0.10468 0.40691 0.63261 1.000
Cu24    Cu   0.37682 0.12636 0.66266 1.000
Cu25    Cu   0.15475 0.15305 0.8982 1.000
Cu26    Cu   0.59979 0.93045 0.67457 1.000
Cu27    Cu   0.88094 0.86359 0.90016 1.000
Cu28    Cu   0.53886 0.28059 0.40528 1.000
Cu29    Cu   0.01763 0.3802 0.0589 1.000
Cu30    Cu   0.40002 0.17381 0.17966 1.000
Cu31    Cu   0.56838 0.1493 0.88501 1.000
Cu32    Cu   0.99452 0.15883 0.5042 1.000
O33     O    0.76501 0.78338 0.2497 1.000
O34     O    0.51545 0.46954 0.00903 1.000
O35     O    0.43931 0.98646 0.48985 1.000
O36     O    0.93848 0.52222 0.51043 1.000
O37     O    0.46885 0.0237 0.01759 1.000
O38     O    0.74041 0.22652 0.19613 1.000
O39     O    0.69896 0.78377 0.77834 1.000
O40     O    0.21775 0.74582 0.831 1.000
O41     O    0.89348 0.49768 0.90729 1.000
O42     O    0.26734 0.66402 0.22874 1.000
O43     O    0.09749 0.93776 0.46836 1.000
O44     O    0.26642 0.27967 0.75597 1.000
O45     O    0.03978 0.98247 0.01012 1.000
O46     O    0.20004 0.29212 0.15687 1.000
O47     O    0.81822 0.18577 0.61136 1.000
O48     O    0.54661 0.51844 0.54193 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.193'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19526 0.29258 0.38369 1.000
Cu2     Cu   0.66883 0.61509 0.37171 1.000
Cu3     Cu   0.85433 0.64972 0.10659 1.000
Cu4     Cu   0.82913 0.35727 0.3599 1.000
Cu5     Cu   0.73273 0.38793 0.0482 1.000
Cu6     Cu   0.93944 0.11635 0.17502 1.000
Cu7     Cu   0.65758 0.08257 0.46429 1.000
Cu8     Cu   0.64384 0.96237 0.13669 1.000
Cu9     Cu   0.93278 0.86117 0.34667 1.000
Cu10    Cu   0.35792 0.83564 0.97911 1.000
Cu11    Cu   0.21101 0.82538 0.64162 1.000
Cu12    Cu   0.34997 0.50242 0.45693 1.000
Cu13    Cu   0.06103 0.61848 0.85393 1.000
Cu14    Cu   0.76826 0.35566 0.75504 1.000
Cu15    Cu   0.51704 0.36922 0.69419 1.000
Cu16    Cu   0.337 0.83752 0.36935 1.000
Cu17    Cu   0.11972 0.81261 0.11744 1.000
Cu18    Cu   0.40804 0.46287 0.17776 1.000
Cu19    Cu   0.098 0.62046 0.3811 1.000
Cu20    Cu   0.58042 0.66704 0.98029 1.000
Cu21    Cu   0.8019 0.67647 0.60651 1.000
Cu22    Cu   0.32212 0.49317 0.85486 1.000
Cu23    Cu   0.10358 0.40758 0.63297 1.000
Cu24    Cu   0.37742 0.12587 0.66291 1.000
Cu25    Cu   0.15468 0.1531 0.89736 1.000
Cu26    Cu   0.59878 0.92987 0.67385 1.000
Cu27    Cu   0.88119 0.86382 0.90069 1.000
Cu28    Cu   0.53903 0.28123 0.40513 1.000
Cu29    Cu   0.01816 0.38028 0.05878 1.000
Cu30    Cu   0.40049 0.1738 0.17942 1.000
Cu31    Cu   0.56796 0.14967 0.88451 1.000
Cu32    Cu   0.99539 0.15835 0.50429 1.000
O33     O    0.76409 0.78263 0.24905 1.000
O34     O    0.51535 0.47032 0.0084 1.000
O35     O    0.43801 0.98634 0.48895 1.000
O36     O    0.93913 0.5233 0.50901 1.000
O37     O    0.46801 0.02243 0.01764 1.000
O38     O    0.74041 0.22554 0.19667 1.000
O39     O    0.69872 0.78508 0.77806 1.000
O40     O    0.2168 0.74739 0.83251 1.000
O41     O    0.89327 0.4974 0.90642 1.000
O42     O    0.26925 0.66322 0.22898 1.000
O43     O    0.09581 0.93773 0.46878 1.000
O44     O    0.26639 0.28037 0.75455 1.000
O45     O    0.04 0.98192 0.01006 1.000
O46     O    0.19922 0.29119 0.15628 1.000
O47     O    0.8178 0.18585 0.61103 1.000
O48     O    0.54626 0.51773 0.54221 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.194'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1953 0.29301 0.38328 1.000
Cu2     Cu   0.66905 0.61503 0.37183 1.000
Cu3     Cu   0.85385 0.64928 0.10704 1.000
Cu4     Cu   0.82845 0.35669 0.36005 1.000
Cu5     Cu   0.73292 0.38815 0.04922 1.000
Cu6     Cu   0.93895 0.11713 0.17469 1.000
Cu7     Cu   0.6576 0.08215 0.4646 1.000
Cu8     Cu   0.64395 0.96274 0.13687 1.000
Cu9     Cu   0.93336 0.85953 0.34624 1.000
Cu10    Cu   0.35794 0.83696 0.97949 1.000
Cu11    Cu   0.21175 0.82591 0.64206 1.000
Cu12    Cu   0.35055 0.50168 0.45633 1.000
Cu13    Cu   0.06081 0.61873 0.85422 1.000
Cu14    Cu   0.76842 0.35475 0.75512 1.000
Cu15    Cu   0.51689 0.3686 0.69437 1.000
Cu16    Cu   0.33704 0.83782 0.36941 1.000
Cu17    Cu   0.12024 0.81258 0.11779 1.000
Cu18    Cu   0.40779 0.46259 0.17783 1.000
Cu19    Cu   0.09871 0.62098 0.38104 1.000
Cu20    Cu   0.58033 0.66723 0.98011 1.000
Cu21    Cu   0.80146 0.67638 0.60619 1.000
Cu22    Cu   0.32196 0.49375 0.85551 1.000
Cu23    Cu   0.10249 0.40825 0.63333 1.000
Cu24    Cu   0.37801 0.12536 0.66312 1.000
Cu25    Cu   0.15461 0.15314 0.89653 1.000
Cu26    Cu   0.59775 0.9293 0.67311 1.000
Cu27    Cu   0.88143 0.86405 0.90122 1.000
Cu28    Cu   0.53917 0.28193 0.40496 1.000
Cu29    Cu   0.01871 0.38035 0.05865 1.000
Cu30    Cu   0.40096 0.17379 0.17918 1.000
Cu31    Cu   0.56757 0.15007 0.88399 1.000
Cu32    Cu   0.99628 0.15784 0.50437 1.000
O33     O    0.76307 0.7819 0.24839 1.000
O34     O    0.51532 0.47104 0.00761 1.000
O35     O    0.43682 0.98626 0.48811 1.000
O36     O    0.93978 0.52436 0.50758 1.000
O37     O    0.46715 0.02114 0.01779 1.000
O38     O    0.74043 0.22453 0.19726 1.000
O39     O    0.69859 0.78632 0.77789 1.000
O40     O    0.216 0.74893 0.83406 1.000
O41     O    0.89301 0.49708 0.90558 1.000
O42     O    0.27109 0.66248 0.22928 1.000
O43     O    0.09414 0.93774 0.46922 1.000
O44     O    0.26627 0.28115 0.75318 1.000
O45     O    0.04019 0.98145 0.00997 1.000
O46     O    0.19839 0.29026 0.15571 1.000
O47     O    0.81726 0.18597 0.61072 1.000
O48     O    0.54598 0.51707 0.54242 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.195'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19534 0.29344 0.38285 1.000
Cu2     Cu   0.66924 0.61498 0.37194 1.000
Cu3     Cu   0.85337 0.64882 0.10748 1.000
Cu4     Cu   0.82779 0.35611 0.3602 1.000
Cu5     Cu   0.7331 0.38837 0.05023 1.000
Cu6     Cu   0.93846 0.11791 0.17435 1.000
Cu7     Cu   0.65765 0.0817 0.46493 1.000
Cu8     Cu   0.64407 0.96308 0.13706 1.000
Cu9     Cu   0.93396 0.8579 0.34582 1.000
Cu10    Cu   0.35797 0.8383 0.97986 1.000
Cu11    Cu   0.21248 0.82645 0.64247 1.000
Cu12    Cu   0.35112 0.50096 0.45573 1.000
Cu13    Cu   0.06057 0.61897 0.85452 1.000
Cu14    Cu   0.76861 0.35384 0.7552 1.000
Cu15    Cu   0.51673 0.36798 0.69456 1.000
Cu16    Cu   0.33707 0.8381 0.36945 1.000
Cu17    Cu   0.12077 0.81254 0.11815 1.000
Cu18    Cu   0.40752 0.4623 0.17795 1.000
Cu19    Cu   0.09943 0.62149 0.38098 1.000
Cu20    Cu   0.58027 0.66744 0.9799 1.000
Cu21    Cu   0.80102 0.67629 0.60589 1.000
Cu22    Cu   0.32179 0.49434 0.85617 1.000
Cu23    Cu   0.10141 0.40892 0.63368 1.000
Cu24    Cu   0.3786 0.12484 0.66331 1.000
Cu25    Cu   0.15453 0.15317 0.89571 1.000
Cu26    Cu   0.59668 0.92874 0.67236 1.000
Cu27    Cu   0.88166 0.8643 0.90173 1.000
Cu28    Cu   0.53928 0.28268 0.40478 1.000
Cu29    Cu   0.01927 0.38043 0.05853 1.000
Cu30    Cu   0.40141 0.17377 0.17893 1.000
Cu31    Cu   0.56719 0.15047 0.88345 1.000
Cu32    Cu   0.99717 0.15729 0.50445 1.000
O33     O    0.76196 0.78121 0.24775 1.000
O34     O    0.51533 0.4717 0.00666 1.000
O35     O    0.43572 0.98623 0.48735 1.000
O36     O    0.94044 0.52541 0.50614 1.000
O37     O    0.46627 0.01984 0.01805 1.000
O38     O    0.74045 0.2235 0.19791 1.000
O39     O    0.69858 0.78748 0.77783 1.000
O40     O    0.21534 0.75046 0.83565 1.000
O41     O    0.89271 0.49673 0.90476 1.000
O42     O    0.27285 0.66182 0.22963 1.000
O43     O    0.09249 0.93778 0.46968 1.000
O44     O    0.26606 0.28202 0.75186 1.000
O45     O    0.04034 0.98108 0.00986 1.000
O46     O    0.19756 0.28932 0.15517 1.000
O47     O    0.81663 0.18612 0.61042 1.000
O48     O    0.54578 0.51646 0.54255 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.196'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19539 0.29387 0.3824 1.000
Cu2     Cu   0.66942 0.61492 0.37205 1.000
Cu3     Cu   0.85291 0.64835 0.10789 1.000
Cu4     Cu   0.82713 0.35555 0.36035 1.000
Cu5     Cu   0.73328 0.38858 0.05125 1.000
Cu6     Cu   0.93797 0.11867 0.17401 1.000
Cu7     Cu   0.65773 0.08121 0.46527 1.000
Cu8     Cu   0.64419 0.96341 0.13725 1.000
Cu9     Cu   0.93456 0.85628 0.34542 1.000
Cu10    Cu   0.358 0.83963 0.98022 1.000
Cu11    Cu   0.21318 0.827 0.64285 1.000
Cu12    Cu   0.35169 0.50026 0.45514 1.000
Cu13    Cu   0.06032 0.6192 0.85483 1.000
Cu14    Cu   0.76883 0.3529 0.75528 1.000
Cu15    Cu   0.51656 0.36734 0.69475 1.000
Cu16    Cu   0.3371 0.83837 0.36949 1.000
Cu17    Cu   0.12131 0.81248 0.11853 1.000
Cu18    Cu   0.40722 0.46202 0.1781 1.000
Cu19    Cu   0.10016 0.62198 0.3809 1.000
Cu20    Cu   0.58023 0.66767 0.97968 1.000
Cu21    Cu   0.80058 0.6762 0.60561 1.000
Cu22    Cu   0.32162 0.49492 0.85683 1.000
Cu23    Cu   0.10033 0.40959 0.63403 1.000
Cu24    Cu   0.37919 0.1243 0.66348 1.000
Cu25    Cu   0.15444 0.15318 0.89489 1.000
Cu26    Cu   0.59559 0.92818 0.6716 1.000
Cu27    Cu   0.88188 0.86455 0.90224 1.000
Cu28    Cu   0.53936 0.28349 0.40457 1.000
Cu29    Cu   0.01984 0.38051 0.0584 1.000
Cu30    Cu   0.40186 0.17375 0.17868 1.000
Cu31    Cu   0.56683 0.1509 0.88289 1.000
Cu32    Cu   0.99807 0.15671 0.50453 1.000
O33     O    0.76077 0.78055 0.24713 1.000
O34     O    0.51539 0.4723 0.00556 1.000
O35     O    0.43473 0.98624 0.48666 1.000
O36     O    0.94109 0.52643 0.5047 1.000
O37     O    0.4654 0.01855 0.01839 1.000
O38     O    0.74047 0.22245 0.1986 1.000
O39     O    0.6987 0.78855 0.77788 1.000
O40     O    0.21481 0.75197 0.83727 1.000
O41     O    0.89236 0.49635 0.90398 1.000
O42     O    0.27455 0.66123 0.23004 1.000
O43     O    0.09086 0.93785 0.47017 1.000
O44     O    0.26576 0.28297 0.7506 1.000
O45     O    0.04046 0.9808 0.00973 1.000
O46     O    0.19673 0.28838 0.15464 1.000
O47     O    0.8159 0.1863 0.61013 1.000
O48     O    0.54566 0.51591 0.54262 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.197'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19544 0.2943 0.38193 1.000
Cu2     Cu   0.66958 0.61486 0.37215 1.000
Cu3     Cu   0.85246 0.64787 0.1083 1.000
Cu4     Cu   0.82648 0.355 0.36051 1.000
Cu5     Cu   0.73345 0.38878 0.05227 1.000
Cu6     Cu   0.93748 0.11943 0.17365 1.000
Cu7     Cu   0.65784 0.08069 0.46562 1.000
Cu8     Cu   0.64433 0.96372 0.13745 1.000
Cu9     Cu   0.93517 0.85467 0.34504 1.000
Cu10    Cu   0.35803 0.84097 0.98056 1.000
Cu11    Cu   0.21387 0.82758 0.6432 1.000
Cu12    Cu   0.35224 0.49957 0.45456 1.000
Cu13    Cu   0.06004 0.61942 0.85514 1.000
Cu14    Cu   0.76908 0.35196 0.75536 1.000
Cu15    Cu   0.51637 0.3667 0.69494 1.000
Cu16    Cu   0.33713 0.83863 0.36951 1.000
Cu17    Cu   0.12185 0.81241 0.11892 1.000
Cu18    Cu   0.40689 0.46173 0.17829 1.000
Cu19    Cu   0.1009 0.62247 0.38082 1.000
Cu20    Cu   0.5802 0.66793 0.97943 1.000
Cu21    Cu   0.80016 0.67611 0.60535 1.000
Cu22    Cu   0.32144 0.49551 0.8575 1.000
Cu23    Cu   0.09926 0.41026 0.63437 1.000
Cu24    Cu   0.37978 0.12374 0.66361 1.000
Cu25    Cu   0.15435 0.15318 0.89408 1.000
Cu26    Cu   0.59447 0.92762 0.67083 1.000
Cu27    Cu   0.88208 0.8648 0.90274 1.000
Cu28    Cu   0.53941 0.28435 0.40436 1.000
Cu29    Cu   0.02043 0.38059 0.05827 1.000
Cu30    Cu   0.40231 0.17372 0.17842 1.000
Cu31    Cu   0.56648 0.15133 0.88232 1.000
Cu32    Cu   0.99898 0.15609 0.50462 1.000
O33     O    0.75949 0.77993 0.24653 1.000
O34     O    0.51549 0.47283 0.00434 1.000
O35     O    0.43385 0.9863 0.48605 1.000
O36     O    0.94174 0.52745 0.50326 1.000
O37     O    0.46455 0.0173 0.01882 1.000
O38     O    0.74048 0.22137 0.19935 1.000
O39     O    0.69894 0.78954 0.77804 1.000
O40     O    0.2144 0.75346 0.83893 1.000
O41     O    0.89198 0.49593 0.90323 1.000
O42     O    0.27618 0.66071 0.23049 1.000
O43     O    0.08926 0.93796 0.47068 1.000
O44     O    0.26537 0.28399 0.74938 1.000
O45     O    0.04055 0.98062 0.00957 1.000
O46     O    0.19589 0.28742 0.15415 1.000
O47     O    0.81509 0.18651 0.60984 1.000
O48     O    0.54561 0.51541 0.54261 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.198'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1955 0.29473 0.38144 1.000
Cu2     Cu   0.66972 0.61481 0.37226 1.000
Cu3     Cu   0.85201 0.64737 0.10869 1.000
Cu4     Cu   0.82584 0.35445 0.36068 1.000
Cu5     Cu   0.73361 0.38899 0.05329 1.000
Cu6     Cu   0.93699 0.12019 0.17329 1.000
Cu7     Cu   0.65797 0.08014 0.46598 1.000
Cu8     Cu   0.64446 0.96402 0.13766 1.000
Cu9     Cu   0.93578 0.85307 0.34466 1.000
Cu10    Cu   0.35805 0.84231 0.98089 1.000
Cu11    Cu   0.21455 0.82817 0.64353 1.000
Cu12    Cu   0.35279 0.4989 0.45398 1.000
Cu13    Cu   0.05976 0.61963 0.85546 1.000
Cu14    Cu   0.76937 0.351 0.75545 1.000
Cu15    Cu   0.51617 0.36604 0.69513 1.000
Cu16    Cu   0.33716 0.83887 0.36952 1.000
Cu17    Cu   0.1224 0.81232 0.11934 1.000
Cu18    Cu   0.40653 0.46145 0.17851 1.000
Cu19    Cu   0.10165 0.62294 0.38073 1.000
Cu20    Cu   0.5802 0.66822 0.97916 1.000
Cu21    Cu   0.79975 0.67602 0.60511 1.000
Cu22    Cu   0.32126 0.49611 0.85818 1.000
Cu23    Cu   0.09818 0.41092 0.6347 1.000
Cu24    Cu   0.38036 0.12316 0.66373 1.000
Cu25    Cu   0.15426 0.15317 0.89327 1.000
Cu26    Cu   0.59331 0.92706 0.67004 1.000
Cu27    Cu   0.88227 0.86507 0.90324 1.000
Cu28    Cu   0.53943 0.28526 0.40413 1.000
Cu29    Cu   0.02104 0.38068 0.05814 1.000
Cu30    Cu   0.40274 0.17369 0.17816 1.000
Cu31    Cu   0.56614 0.15178 0.88174 1.000
Cu32    Cu   0.9999 0.15544 0.5047 1.000
O33     O    0.75814 0.77936 0.24596 1.000
O34     O    0.5156 0.47329 0.00299 1.000
O35     O    0.43307 0.98642 0.48551 1.000
O36     O    0.94238 0.52844 0.50181 1.000
O37     O    0.46373 0.0161 0.01934 1.000
O38     O    0.74049 0.22028 0.20014 1.000
O39     O    0.6993 0.79044 0.77832 1.000
O40     O    0.2141 0.75493 0.84061 1.000
O41     O    0.89155 0.49548 0.90251 1.000
O42     O    0.27774 0.66027 0.231 1.000
O43     O    0.08767 0.9381 0.47124 1.000
O44     O    0.26489 0.28509 0.74821 1.000
O45     O    0.04062 0.98053 0.00941 1.000
O46     O    0.19506 0.28645 0.15367 1.000
O47     O    0.8142 0.18674 0.60954 1.000
O48     O    0.54566 0.51497 0.54253 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.199'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19555 0.29516 0.38093 1.000
Cu2     Cu   0.66985 0.61474 0.37236 1.000
Cu3     Cu   0.85158 0.64685 0.10906 1.000
Cu4     Cu   0.82521 0.35391 0.36085 1.000
Cu5     Cu   0.73377 0.38918 0.05432 1.000
Cu6     Cu   0.93649 0.12094 0.17291 1.000
Cu7     Cu   0.65813 0.07956 0.46635 1.000
Cu8     Cu   0.6446 0.96431 0.13788 1.000
Cu9     Cu   0.93639 0.85147 0.3443 1.000
Cu10    Cu   0.35808 0.84365 0.9812 1.000
Cu11    Cu   0.21521 0.82878 0.64384 1.000
Cu12    Cu   0.35333 0.49824 0.45341 1.000
Cu13    Cu   0.05945 0.61983 0.85578 1.000
Cu14    Cu   0.76968 0.35002 0.75554 1.000
Cu15    Cu   0.51597 0.36537 0.69533 1.000
Cu16    Cu   0.33718 0.83909 0.36952 1.000
Cu17    Cu   0.12296 0.81221 0.11977 1.000
Cu18    Cu   0.40615 0.46116 0.17877 1.000
Cu19    Cu   0.10242 0.6234 0.38062 1.000
Cu20    Cu   0.58022 0.66854 0.97886 1.000
Cu21    Cu   0.79934 0.67593 0.60489 1.000
Cu22    Cu   0.32108 0.49671 0.85886 1.000
Cu23    Cu   0.0971 0.41159 0.63503 1.000
Cu24    Cu   0.38094 0.12257 0.66382 1.000
Cu25    Cu   0.15416 0.15315 0.89245 1.000
Cu26    Cu   0.59212 0.92649 0.66924 1.000
Cu27    Cu   0.88245 0.86535 0.90373 1.000
Cu28    Cu   0.53943 0.28622 0.40388 1.000
Cu29    Cu   0.02165 0.38078 0.05799 1.000
Cu30    Cu   0.40318 0.17366 0.17789 1.000
Cu31    Cu   0.56581 0.15223 0.88114 1.000
Cu32    Cu   0.00082 0.15475 0.50479 1.000
O33     O    0.75672 0.77883 0.24542 1.000
O34     O    0.51574 0.47366 0.00154 1.000
O35     O    0.4324 0.9866 0.48506 1.000
O36     O    0.94301 0.52942 0.50037 1.000
O37     O    0.46297 0.01498 0.01995 1.000
O38     O    0.74048 0.21916 0.20098 1.000
O39     O    0.69979 0.79127 0.7787 1.000
O40     O    0.2139 0.75638 0.84232 1.000
O41     O    0.89108 0.49498 0.90181 1.000
O42     O    0.27924 0.6599 0.23157 1.000
O43     O    0.08611 0.93827 0.47182 1.000
O44     O    0.26432 0.28625 0.74708 1.000
O45     O    0.04065 0.98055 0.00923 1.000
O46     O    0.19422 0.28547 0.15322 1.000
O47     O    0.81325 0.187 0.60923 1.000
O48     O    0.54578 0.51457 0.54238 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.200'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19561 0.29559 0.3804 1.000
Cu2     Cu   0.66996 0.61468 0.37246 1.000
Cu3     Cu   0.85115 0.64632 0.10941 1.000
Cu4     Cu   0.82459 0.35338 0.36102 1.000
Cu5     Cu   0.73392 0.38937 0.05536 1.000
Cu6     Cu   0.936 0.12168 0.17252 1.000
Cu7     Cu   0.65831 0.07895 0.46673 1.000
Cu8     Cu   0.64475 0.96458 0.1381 1.000
Cu9     Cu   0.937 0.84987 0.34394 1.000
Cu10    Cu   0.35809 0.84499 0.98149 1.000
Cu11    Cu   0.21586 0.8294 0.64412 1.000
Cu12    Cu   0.35387 0.4976 0.45283 1.000
Cu13    Cu   0.05913 0.62003 0.85611 1.000
Cu14    Cu   0.77003 0.34902 0.75563 1.000
Cu15    Cu   0.51575 0.36469 0.69554 1.000
Cu16    Cu   0.3372 0.8393 0.36949 1.000
Cu17    Cu   0.12353 0.81209 0.12022 1.000
Cu18    Cu   0.40574 0.46087 0.17905 1.000
Cu19    Cu   0.1032 0.62386 0.38051 1.000
Cu20    Cu   0.58025 0.6689 0.97855 1.000
Cu21    Cu   0.79894 0.67584 0.60469 1.000
Cu22    Cu   0.32089 0.49731 0.85954 1.000
Cu23    Cu   0.09602 0.41227 0.63536 1.000
Cu24    Cu   0.38152 0.12196 0.6639 1.000
Cu25    Cu   0.15406 0.15311 0.89164 1.000
Cu26    Cu   0.59089 0.92593 0.66842 1.000
Cu27    Cu   0.88261 0.86563 0.90421 1.000
Cu28    Cu   0.53941 0.28722 0.40362 1.000
Cu29    Cu   0.02228 0.38089 0.05784 1.000
Cu30    Cu   0.40361 0.17362 0.17762 1.000
Cu31    Cu   0.56549 0.1527 0.88053 1.000
Cu32    Cu   0.00175 0.15403 0.50488 1.000
O33     O    0.75524 0.77836 0.24492 1.000
O34     O    0.51588 0.47396 0.99998 1.000
O35     O    0.43184 0.98684 0.48468 1.000
O36     O    0.94362 0.53037 0.49894 1.000
O37     O    0.46228 0.01397 0.02064 1.000
O38     O    0.74045 0.21803 0.20186 1.000
O39     O    0.7004 0.79202 0.77919 1.000
O40     O    0.2138 0.75781 0.84404 1.000
O41     O    0.89058 0.49445 0.90115 1.000
O42     O    0.28066 0.65962 0.23219 1.000
O43     O    0.08458 0.93847 0.47245 1.000
O44     O    0.26368 0.28748 0.746 1.000
O45     O    0.04065 0.98066 0.00905 1.000
O46     O    0.1934 0.28447 0.1528 1.000
O47     O    0.81223 0.18728 0.6089 1.000
O48     O    0.546 0.51423 0.54218 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.201'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19566 0.29602 0.37984 1.000
Cu2     Cu   0.67004 0.61462 0.37255 1.000
Cu3     Cu   0.85073 0.64577 0.10975 1.000
Cu4     Cu   0.82397 0.35285 0.3612 1.000
Cu5     Cu   0.73406 0.38956 0.05641 1.000
Cu6     Cu   0.93551 0.12241 0.17212 1.000
Cu7     Cu   0.65851 0.07832 0.46711 1.000
Cu8     Cu   0.6449 0.96483 0.13834 1.000
Cu9     Cu   0.93761 0.84827 0.34359 1.000
Cu10    Cu   0.35809 0.84633 0.98177 1.000
Cu11    Cu   0.2165 0.83004 0.6444 1.000
Cu12    Cu   0.35439 0.49697 0.45226 1.000
Cu13    Cu   0.0588 0.62022 0.85645 1.000
Cu14    Cu   0.77042 0.34801 0.75573 1.000
Cu15    Cu   0.51552 0.364 0.69575 1.000
Cu16    Cu   0.33721 0.83948 0.36945 1.000
Cu17    Cu   0.12411 0.81196 0.12068 1.000
Cu18    Cu   0.40532 0.46058 0.17935 1.000
Cu19    Cu   0.104 0.6243 0.38038 1.000
Cu20    Cu   0.58031 0.66928 0.9782 1.000
Cu21    Cu   0.79854 0.67574 0.60452 1.000
Cu22    Cu   0.3207 0.49792 0.86024 1.000
Cu23    Cu   0.09494 0.41295 0.63567 1.000
Cu24    Cu   0.38209 0.12134 0.66395 1.000
Cu25    Cu   0.15395 0.15307 0.89082 1.000
Cu26    Cu   0.58962 0.92535 0.66759 1.000
Cu27    Cu   0.88277 0.86592 0.90468 1.000
Cu28    Cu   0.53936 0.28828 0.40334 1.000
Cu29    Cu   0.02292 0.381 0.05768 1.000
Cu30    Cu   0.40403 0.17357 0.17734 1.000
Cu31    Cu   0.56517 0.15317 0.87992 1.000
Cu32    Cu   0.00269 0.15328 0.50498 1.000
O33     O    0.7537 0.77794 0.24445 1.000
O34     O    0.51602 0.47417 0.99835 1.000
O35     O    0.43139 0.98713 0.48438 1.000
O36     O    0.94421 0.5313 0.49752 1.000
O37     O    0.46168 0.0131 0.02142 1.000
O38     O    0.7404 0.21689 0.20278 1.000
O39     O    0.70113 0.79271 0.77977 1.000
O40     O    0.21379 0.75921 0.84577 1.000
O41     O    0.89004 0.49387 0.90053 1.000
O42     O    0.28202 0.65941 0.23287 1.000
O43     O    0.08306 0.9387 0.47311 1.000
O44     O    0.26295 0.28877 0.74495 1.000
O45     O    0.04063 0.98088 0.00886 1.000
O46     O    0.19258 0.28344 0.15241 1.000
O47     O    0.81116 0.18757 0.60854 1.000
O48     O    0.5463 0.51393 0.54191 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.202'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19572 0.29645 0.37927 1.000
Cu2     Cu   0.67011 0.61455 0.37265 1.000
Cu3     Cu   0.85033 0.64521 0.11008 1.000
Cu4     Cu   0.82337 0.35234 0.36139 1.000
Cu5     Cu   0.7342 0.38974 0.05746 1.000
Cu6     Cu   0.93502 0.12314 0.1717 1.000
Cu7     Cu   0.65874 0.07767 0.4675 1.000
Cu8     Cu   0.64506 0.96508 0.13858 1.000
Cu9     Cu   0.93822 0.84667 0.34324 1.000
Cu10    Cu   0.35809 0.84765 0.98203 1.000
Cu11    Cu   0.21713 0.8307 0.64465 1.000
Cu12    Cu   0.35491 0.49635 0.4517 1.000
Cu13    Cu   0.05845 0.62041 0.8568 1.000
Cu14    Cu   0.77083 0.34697 0.75584 1.000
Cu15    Cu   0.51527 0.3633 0.69596 1.000
Cu16    Cu   0.33723 0.83965 0.3694 1.000
Cu17    Cu   0.1247 0.81181 0.12117 1.000
Cu18    Cu   0.40488 0.46028 0.17967 1.000
Cu19    Cu   0.10482 0.62474 0.38023 1.000
Cu20    Cu   0.58039 0.6697 0.97784 1.000
Cu21    Cu   0.79816 0.67565 0.60436 1.000
Cu22    Cu   0.3205 0.49854 0.86095 1.000
Cu23    Cu   0.09385 0.41363 0.63598 1.000
Cu24    Cu   0.38265 0.1207 0.66399 1.000
Cu25    Cu   0.15384 0.15301 0.89 1.000
Cu26    Cu   0.58832 0.92475 0.66674 1.000
Cu27    Cu   0.88291 0.86623 0.90515 1.000
Cu28    Cu   0.5393 0.28938 0.40305 1.000
Cu29    Cu   0.02358 0.38112 0.05751 1.000
Cu30    Cu   0.40445 0.17352 0.17705 1.000
Cu31    Cu   0.56486 0.15365 0.8793 1.000
Cu32    Cu   0.00363 0.15249 0.50509 1.000
O33     O    0.75211 0.77758 0.24403 1.000
O34     O    0.51615 0.4743 0.99664 1.000
O35     O    0.43105 0.98749 0.48416 1.000
O36     O    0.94477 0.53221 0.49611 1.000
O37     O    0.46119 0.01238 0.0223 1.000
O38     O    0.74031 0.21574 0.20373 1.000
O39     O    0.70197 0.79333 0.78045 1.000
O40     O    0.21385 0.76058 0.8475 1.000
O41     O    0.88946 0.49326 0.89993 1.000
O42     O    0.28331 0.65928 0.2336 1.000
O43     O    0.08158 0.93896 0.47382 1.000
O44     O    0.26214 0.29011 0.74394 1.000
O45     O    0.04058 0.9812 0.00867 1.000
O46     O    0.19177 0.28238 0.15204 1.000
O47     O    0.81005 0.18788 0.60815 1.000
O48     O    0.5467 0.51368 0.54158 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.203'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19577 0.29688 0.37866 1.000
Cu2     Cu   0.67016 0.61447 0.37274 1.000
Cu3     Cu   0.84993 0.64463 0.11039 1.000
Cu4     Cu   0.82277 0.35182 0.36159 1.000
Cu5     Cu   0.73432 0.38991 0.05854 1.000
Cu6     Cu   0.93453 0.12387 0.17126 1.000
Cu7     Cu   0.65898 0.077 0.46789 1.000
Cu8     Cu   0.64523 0.96531 0.13883 1.000
Cu9     Cu   0.93882 0.84506 0.3429 1.000
Cu10    Cu   0.35806 0.84896 0.98227 1.000
Cu11    Cu   0.21776 0.83138 0.64489 1.000
Cu12    Cu   0.35542 0.49575 0.45113 1.000
Cu13    Cu   0.05809 0.6206 0.85715 1.000
Cu14    Cu   0.77128 0.34592 0.75595 1.000
Cu15    Cu   0.51502 0.36259 0.69618 1.000
Cu16    Cu   0.33724 0.8398 0.36933 1.000
Cu17    Cu   0.1253 0.81165 0.12168 1.000
Cu18    Cu   0.40443 0.45998 0.18 1.000
Cu19    Cu   0.10567 0.62516 0.38008 1.000
Cu20    Cu   0.58048 0.67015 0.97744 1.000
Cu21    Cu   0.79778 0.67556 0.60423 1.000
Cu22    Cu   0.32029 0.49917 0.86166 1.000
Cu23    Cu   0.09275 0.41431 0.63628 1.000
Cu24    Cu   0.3832 0.12005 0.664 1.000
Cu25    Cu   0.15372 0.15295 0.88917 1.000
Cu26    Cu   0.58698 0.92415 0.66588 1.000
Cu27    Cu   0.88303 0.86654 0.90562 1.000
Cu28    Cu   0.53921 0.29053 0.40274 1.000
Cu29    Cu   0.02424 0.38126 0.05733 1.000
Cu30    Cu   0.40486 0.17347 0.17676 1.000
Cu31    Cu   0.56455 0.15414 0.87867 1.000
Cu32    Cu   0.00458 0.15166 0.50521 1.000
O33     O    0.75047 0.77728 0.24365 1.000
O34     O    0.51626 0.47434 0.99486 1.000
O35     O    0.43083 0.9879 0.48401 1.000
O36     O    0.9453 0.53309 0.49473 1.000
O37     O    0.46083 0.01185 0.02327 1.000
O38     O    0.74019 0.21457 0.20472 1.000
O39     O    0.70291 0.7939 0.78121 1.000
O40     O    0.21397 0.7619 0.84922 1.000
O41     O    0.88886 0.4926 0.89936 1.000
O42     O    0.28452 0.65924 0.23439 1.000
O43     O    0.08012 0.93924 0.47458 1.000
O44     O    0.26126 0.2915 0.74296 1.000
O45     O    0.04051 0.98161 0.00849 1.000
O46     O    0.19098 0.2813 0.1517 1.000
O47     O    0.8089 0.1882 0.60772 1.000
O48     O    0.5472 0.51347 0.5412 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.204'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19582 0.29731 0.37804 1.000
Cu2     Cu   0.67019 0.6144 0.37283 1.000
Cu3     Cu   0.84954 0.64403 0.11069 1.000
Cu4     Cu   0.82218 0.35132 0.3618 1.000
Cu5     Cu   0.73444 0.39007 0.05962 1.000
Cu6     Cu   0.93405 0.12458 0.17081 1.000
Cu7     Cu   0.65925 0.07631 0.46829 1.000
Cu8     Cu   0.6454 0.96553 0.13909 1.000
Cu9     Cu   0.93942 0.84346 0.34256 1.000
Cu10    Cu   0.35802 0.85025 0.98249 1.000
Cu11    Cu   0.21837 0.83208 0.64512 1.000
Cu12    Cu   0.35593 0.49516 0.45057 1.000
Cu13    Cu   0.05772 0.62078 0.85751 1.000
Cu14    Cu   0.77176 0.34484 0.75607 1.000
Cu15    Cu   0.51475 0.36188 0.6964 1.000
Cu16    Cu   0.33724 0.83993 0.36924 1.000
Cu17    Cu   0.1259 0.81147 0.1222 1.000
Cu18    Cu   0.40396 0.45968 0.18034 1.000
Cu19    Cu   0.10655 0.62558 0.37991 1.000
Cu20    Cu   0.5806 0.67064 0.97702 1.000
Cu21    Cu   0.7974 0.67547 0.60412 1.000
Cu22    Cu   0.32009 0.4998 0.86239 1.000
Cu23    Cu   0.09165 0.41501 0.63657 1.000
Cu24    Cu   0.38375 0.11939 0.66401 1.000
Cu25    Cu   0.1536 0.15287 0.88833 1.000
Cu26    Cu   0.5856 0.92352 0.66502 1.000
Cu27    Cu   0.88314 0.86687 0.90608 1.000
Cu28    Cu   0.53911 0.29171 0.40241 1.000
Cu29    Cu   0.02492 0.3814 0.05714 1.000
Cu30    Cu   0.40527 0.17341 0.17646 1.000
Cu31    Cu   0.56425 0.15462 0.87803 1.000
Cu32    Cu   0.00553 0.15081 0.50534 1.000
O33     O    0.7488 0.77704 0.24332 1.000
O34     O    0.51635 0.47429 0.99303 1.000
O35     O    0.43071 0.98837 0.48394 1.000
O36     O    0.9458 0.53395 0.49337 1.000
O37     O    0.46062 0.01153 0.02434 1.000
O38     O    0.74003 0.2134 0.20575 1.000
O39     O    0.70394 0.79442 0.78205 1.000
O40     O    0.21415 0.76318 0.85093 1.000
O41     O    0.88822 0.4919 0.89883 1.000
O42     O    0.28567 0.65927 0.23524 1.000
O43     O    0.07869 0.93954 0.47538 1.000
O44     O    0.2603 0.29293 0.74202 1.000
O45     O    0.04042 0.98213 0.00832 1.000
O46     O    0.19021 0.28019 0.15139 1.000
O47     O    0.80773 0.18853 0.60724 1.000
O48     O    0.54778 0.5133 0.54078 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.205'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19588 0.29774 0.37738 1.000
Cu2     Cu   0.6702 0.61431 0.37292 1.000
Cu3     Cu   0.84916 0.64341 0.11097 1.000
Cu4     Cu   0.8216 0.35082 0.36201 1.000
Cu5     Cu   0.73455 0.39023 0.06072 1.000
Cu6     Cu   0.93357 0.12529 0.17034 1.000
Cu7     Cu   0.65953 0.0756 0.4687 1.000
Cu8     Cu   0.64558 0.96574 0.13936 1.000
Cu9     Cu   0.94 0.84184 0.34222 1.000
Cu10    Cu   0.35797 0.85153 0.98268 1.000
Cu11    Cu   0.21897 0.83279 0.64534 1.000
Cu12    Cu   0.35643 0.49459 0.45002 1.000
Cu13    Cu   0.05733 0.62097 0.85788 1.000
Cu14    Cu   0.77227 0.34375 0.7562 1.000
Cu15    Cu   0.51448 0.36115 0.69663 1.000
Cu16    Cu   0.33725 0.84004 0.36914 1.000
Cu17    Cu   0.12652 0.81128 0.12274 1.000
Cu18    Cu   0.40347 0.45937 0.1807 1.000
Cu19    Cu   0.10745 0.62598 0.37972 1.000
Cu20    Cu   0.58074 0.67117 0.97658 1.000
Cu21    Cu   0.79704 0.67539 0.60404 1.000
Cu22    Cu   0.31987 0.50044 0.86312 1.000
Cu23    Cu   0.09054 0.41571 0.63685 1.000
Cu24    Cu   0.38428 0.11872 0.664 1.000
Cu25    Cu   0.15347 0.15279 0.88748 1.000
Cu26    Cu   0.58419 0.92286 0.66414 1.000
Cu27    Cu   0.88324 0.8672 0.90653 1.000
Cu28    Cu   0.539 0.29294 0.40208 1.000
Cu29    Cu   0.0256 0.38156 0.05693 1.000
Cu30    Cu   0.40568 0.17335 0.17615 1.000
Cu31    Cu   0.56394 0.15512 0.87739 1.000
Cu32    Cu   0.00648 0.14992 0.50548 1.000
O33     O    0.74709 0.77685 0.24303 1.000
O34     O    0.51642 0.47415 0.99116 1.000
O35     O    0.4307 0.98889 0.48394 1.000
O36     O    0.94627 0.53477 0.49204 1.000
O37     O    0.46056 0.01145 0.0255 1.000
O38     O    0.73982 0.21222 0.2068 1.000
O39     O    0.70506 0.7949 0.78295 1.000
O40     O    0.21437 0.76441 0.85261 1.000
O41     O    0.88755 0.49116 0.89834 1.000
O42     O    0.28675 0.65939 0.23614 1.000
O43     O    0.0773 0.93985 0.47623 1.000
O44     O    0.25927 0.29439 0.74111 1.000
O45     O    0.04031 0.98274 0.00816 1.000
O46     O    0.18945 0.27904 0.15112 1.000
O47     O    0.80653 0.18886 0.60671 1.000
O48     O    0.54846 0.51316 0.5403 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.206'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19592 0.29817 0.37671 1.000
Cu2     Cu   0.67018 0.61423 0.373 1.000
Cu3     Cu   0.84878 0.64279 0.11124 1.000
Cu4     Cu   0.82102 0.35032 0.36224 1.000
Cu5     Cu   0.73466 0.39038 0.06184 1.000
Cu6     Cu   0.9331 0.12599 0.16985 1.000
Cu7     Cu   0.65983 0.07488 0.4691 1.000
Cu8     Cu   0.64577 0.96594 0.13964 1.000
Cu9     Cu   0.94058 0.84023 0.34188 1.000
Cu10    Cu   0.35789 0.85278 0.98285 1.000
Cu11    Cu   0.21957 0.83352 0.64555 1.000
Cu12    Cu   0.35692 0.49404 0.44946 1.000
Cu13    Cu   0.05694 0.62116 0.85826 1.000
Cu14    Cu   0.77282 0.34264 0.75633 1.000
Cu15    Cu   0.51419 0.36042 0.69686 1.000
Cu16    Cu   0.33725 0.84013 0.36902 1.000
Cu17    Cu   0.12714 0.81108 0.12329 1.000
Cu18    Cu   0.40298 0.45906 0.18106 1.000
Cu19    Cu   0.10837 0.62637 0.37952 1.000
Cu20    Cu   0.5809 0.67172 0.97611 1.000
Cu21    Cu   0.79668 0.6753 0.60397 1.000
Cu22    Cu   0.31965 0.50108 0.86386 1.000
Cu23    Cu   0.08942 0.41641 0.63713 1.000
Cu24    Cu   0.3848 0.11805 0.66397 1.000
Cu25    Cu   0.15334 0.15269 0.88663 1.000
Cu26    Cu   0.58275 0.92218 0.66326 1.000
Cu27    Cu   0.88333 0.86755 0.90698 1.000
Cu28    Cu   0.53887 0.29421 0.40172 1.000
Cu29    Cu   0.0263 0.38173 0.05671 1.000
Cu30    Cu   0.40608 0.17329 0.17584 1.000
Cu31    Cu   0.56365 0.15561 0.87675 1.000
Cu32    Cu   0.00744 0.149 0.50563 1.000
O33     O    0.74537 0.77672 0.24279 1.000
O34     O    0.51645 0.47393 0.98925 1.000
O35     O    0.43081 0.98946 0.48401 1.000
O36     O    0.94669 0.53557 0.49074 1.000
O37     O    0.46068 0.0116 0.02677 1.000
O38     O    0.73956 0.21104 0.20789 1.000
O39     O    0.70626 0.79535 0.78392 1.000
O40     O    0.21462 0.76557 0.85425 1.000
O41     O    0.88687 0.49038 0.89787 1.000
O42     O    0.28776 0.65959 0.23709 1.000
O43     O    0.07594 0.94016 0.47712 1.000
O44     O    0.25818 0.29588 0.74024 1.000
O45     O    0.04018 0.98345 0.00802 1.000
O46     O    0.18871 0.27786 0.15087 1.000
O47     O    0.80532 0.1892 0.60613 1.000
O48     O    0.54923 0.51306 0.53979 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.207'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19597 0.2986 0.37601 1.000
Cu2     Cu   0.67015 0.61413 0.37308 1.000
Cu3     Cu   0.84842 0.64214 0.1115 1.000
Cu4     Cu   0.82046 0.34984 0.36247 1.000
Cu5     Cu   0.73475 0.39051 0.06297 1.000
Cu6     Cu   0.93264 0.12668 0.16934 1.000
Cu7     Cu   0.66014 0.07415 0.46951 1.000
Cu8     Cu   0.64597 0.96613 0.13993 1.000
Cu9     Cu   0.94114 0.83861 0.34154 1.000
Cu10    Cu   0.35779 0.85401 0.983 1.000
Cu11    Cu   0.22015 0.83427 0.64576 1.000
Cu12    Cu   0.3574 0.49351 0.44892 1.000
Cu13    Cu   0.05653 0.62135 0.85865 1.000
Cu14    Cu   0.77339 0.3415 0.75648 1.000
Cu15    Cu   0.51389 0.35969 0.69709 1.000
Cu16    Cu   0.33725 0.8402 0.36889 1.000
Cu17    Cu   0.12777 0.81087 0.12386 1.000
Cu18    Cu   0.40248 0.45875 0.18142 1.000
Cu19    Cu   0.10933 0.62676 0.37931 1.000
Cu20    Cu   0.58108 0.67231 0.97561 1.000
Cu21    Cu   0.79633 0.67522 0.60394 1.000
Cu22    Cu   0.31943 0.50174 0.86462 1.000
Cu23    Cu   0.0883 0.41713 0.63739 1.000
Cu24    Cu   0.3853 0.11737 0.66393 1.000
Cu25    Cu   0.1532 0.15259 0.88577 1.000
Cu26    Cu   0.58127 0.92147 0.66238 1.000
Cu27    Cu   0.88341 0.86791 0.90743 1.000
Cu28    Cu   0.53873 0.2955 0.40136 1.000
Cu29    Cu   0.027 0.38191 0.05648 1.000
Cu30    Cu   0.40647 0.17323 0.17553 1.000
Cu31    Cu   0.56335 0.15611 0.87611 1.000
Cu32    Cu   0.00839 0.14806 0.50579 1.000
O33     O    0.74363 0.77665 0.24259 1.000
O34     O    0.51645 0.47363 0.98732 1.000
O35     O    0.43102 0.99006 0.48413 1.000
O36     O    0.94706 0.53633 0.48948 1.000
O37     O    0.46097 0.01201 0.02813 1.000
O38     O    0.73923 0.20986 0.20901 1.000
O39     O    0.70752 0.79577 0.78492 1.000
O40     O    0.21489 0.76665 0.85585 1.000
O41     O    0.88616 0.48955 0.89745 1.000
O42     O    0.2887 0.65988 0.23809 1.000
O43     O    0.07462 0.94048 0.47806 1.000
O44     O    0.25702 0.29739 0.7394 1.000
O45     O    0.04004 0.98425 0.00791 1.000
O46     O    0.18801 0.27665 0.15066 1.000
O47     O    0.80412 0.18954 0.60549 1.000
O48     O    0.55008 0.51298 0.53924 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.208'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19601 0.29902 0.37528 1.000
Cu2     Cu   0.67009 0.61404 0.37315 1.000
Cu3     Cu   0.84807 0.64149 0.11175 1.000
Cu4     Cu   0.81991 0.34936 0.36272 1.000
Cu5     Cu   0.73483 0.39064 0.06412 1.000
Cu6     Cu   0.93219 0.12736 0.16881 1.000
Cu7     Cu   0.66047 0.07342 0.46991 1.000
Cu8     Cu   0.64617 0.9663 0.14023 1.000
Cu9     Cu   0.94169 0.83699 0.3412 1.000
Cu10    Cu   0.35767 0.85522 0.98313 1.000
Cu11    Cu   0.22073 0.83504 0.64596 1.000
Cu12    Cu   0.35788 0.493 0.44838 1.000
Cu13    Cu   0.05612 0.62154 0.85904 1.000
Cu14    Cu   0.774 0.34035 0.75663 1.000
Cu15    Cu   0.51358 0.35895 0.69732 1.000
Cu16    Cu   0.33726 0.84026 0.36874 1.000
Cu17    Cu   0.1284 0.81065 0.12444 1.000
Cu18    Cu   0.40198 0.45843 0.18178 1.000
Cu19    Cu   0.11031 0.62712 0.37908 1.000
Cu20    Cu   0.58128 0.67293 0.97509 1.000
Cu21    Cu   0.79599 0.67514 0.60392 1.000
Cu22    Cu   0.31919 0.5024 0.86538 1.000
Cu23    Cu   0.08716 0.41784 0.63763 1.000
Cu24    Cu   0.38578 0.11669 0.66388 1.000
Cu25    Cu   0.15307 0.15248 0.88489 1.000
Cu26    Cu   0.57977 0.92072 0.6615 1.000
Cu27    Cu   0.88347 0.86828 0.90787 1.000
Cu28    Cu   0.53857 0.29683 0.40098 1.000
Cu29    Cu   0.02771 0.38211 0.05623 1.000
Cu30    Cu   0.40686 0.17317 0.17521 1.000
Cu31    Cu   0.56305 0.1566 0.87546 1.000
Cu32    Cu   0.00934 0.1471 0.50597 1.000
O33     O    0.74188 0.77663 0.24243 1.000
O34     O    0.51642 0.47325 0.98537 1.000
O35     O    0.43133 0.99069 0.48431 1.000
O36     O    0.9474 0.53705 0.48826 1.000
O37     O    0.46145 0.01268 0.02958 1.000
O38     O    0.73885 0.20869 0.21015 1.000
O39     O    0.70882 0.79616 0.78597 1.000
O40     O    0.21516 0.76766 0.85739 1.000
O41     O    0.88544 0.4887 0.89706 1.000
O42     O    0.28957 0.66024 0.23914 1.000
O43     O    0.07333 0.94078 0.47904 1.000
O44     O    0.25581 0.29892 0.7386 1.000
O45     O    0.03988 0.98514 0.00782 1.000
O46     O    0.18733 0.2754 0.15048 1.000
O47     O    0.80291 0.18988 0.6048 1.000
O48     O    0.55103 0.51293 0.53866 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.209'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19604 0.29945 0.37453 1.000
Cu2     Cu   0.67001 0.61394 0.37322 1.000
Cu3     Cu   0.84772 0.64082 0.11199 1.000
Cu4     Cu   0.81938 0.34889 0.36298 1.000
Cu5     Cu   0.73491 0.39076 0.06528 1.000
Cu6     Cu   0.93174 0.12803 0.16826 1.000
Cu7     Cu   0.66081 0.07268 0.47031 1.000
Cu8     Cu   0.64639 0.96646 0.14054 1.000
Cu9     Cu   0.94222 0.83537 0.34086 1.000
Cu10    Cu   0.35754 0.8564 0.98323 1.000
Cu11    Cu   0.2213 0.83582 0.64615 1.000
Cu12    Cu   0.35835 0.4925 0.44785 1.000
Cu13    Cu   0.0557 0.62174 0.85945 1.000
Cu14    Cu   0.77463 0.33918 0.75679 1.000
Cu15    Cu   0.51326 0.35822 0.69755 1.000
Cu16    Cu   0.33727 0.8403 0.36859 1.000
Cu17    Cu   0.12904 0.81042 0.12504 1.000
Cu18    Cu   0.40146 0.45811 0.18214 1.000
Cu19    Cu   0.11133 0.62748 0.37884 1.000
Cu20    Cu   0.5815 0.67358 0.97454 1.000
Cu21    Cu   0.79566 0.67506 0.60393 1.000
Cu22    Cu   0.31895 0.50306 0.86615 1.000
Cu23    Cu   0.08602 0.41857 0.63786 1.000
Cu24    Cu   0.38624 0.116 0.66382 1.000
Cu25    Cu   0.15292 0.15236 0.88401 1.000
Cu26    Cu   0.57824 0.91994 0.66062 1.000
Cu27    Cu   0.88352 0.86866 0.90831 1.000
Cu28    Cu   0.53842 0.29819 0.40058 1.000
Cu29    Cu   0.02843 0.38231 0.05596 1.000
Cu30    Cu   0.40724 0.17312 0.17489 1.000
Cu31    Cu   0.56276 0.1571 0.87482 1.000
Cu32    Cu   0.01028 0.14611 0.50616 1.000
O33     O    0.74014 0.77667 0.24232 1.000
O34     O    0.51636 0.4728 0.98341 1.000
O35     O    0.43174 0.99135 0.48453 1.000
O36     O    0.94768 0.53773 0.48709 1.000
O37     O    0.46211 0.0136 0.03112 1.000
O38     O    0.73839 0.20752 0.21132 1.000
O39     O    0.71016 0.79654 0.78703 1.000
O40     O    0.21543 0.76857 0.85885 1.000
O41     O    0.88471 0.4878 0.89671 1.000
O42     O    0.29037 0.66068 0.24023 1.000
O43     O    0.0721 0.94107 0.48006 1.000
O44     O    0.25454 0.30046 0.73784 1.000
O45     O    0.03971 0.98611 0.00776 1.000
O46     O    0.18668 0.27411 0.15033 1.000
O47     O    0.80172 0.19021 0.60403 1.000
O48     O    0.55206 0.5129 0.53806 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.210'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19607 0.29987 0.37377 1.000
Cu2     Cu   0.66991 0.61383 0.37329 1.000
Cu3     Cu   0.84739 0.64015 0.11221 1.000
Cu4     Cu   0.81885 0.34843 0.36325 1.000
Cu5     Cu   0.73497 0.39086 0.06645 1.000
Cu6     Cu   0.93131 0.12869 0.16769 1.000
Cu7     Cu   0.66117 0.07193 0.47071 1.000
Cu8     Cu   0.64661 0.96661 0.14086 1.000
Cu9     Cu   0.94274 0.83376 0.34053 1.000
Cu10    Cu   0.35739 0.85756 0.98331 1.000
Cu11    Cu   0.22186 0.83661 0.64635 1.000
Cu12    Cu   0.3588 0.49204 0.44734 1.000
Cu13    Cu   0.05527 0.62194 0.85986 1.000
Cu14    Cu   0.7753 0.338 0.75697 1.000
Cu15    Cu   0.51293 0.35748 0.69779 1.000
Cu16    Cu   0.33728 0.84034 0.36842 1.000
Cu17    Cu   0.12968 0.81018 0.12565 1.000
Cu18    Cu   0.40095 0.45778 0.18249 1.000
Cu19    Cu   0.11237 0.62781 0.37859 1.000
Cu20    Cu   0.58174 0.67425 0.97397 1.000
Cu21    Cu   0.79533 0.67498 0.60397 1.000
Cu22    Cu   0.31871 0.50373 0.86693 1.000
Cu23    Cu   0.08488 0.4193 0.63808 1.000
Cu24    Cu   0.38668 0.11533 0.66376 1.000
Cu25    Cu   0.15278 0.15223 0.88312 1.000
Cu26    Cu   0.5767 0.91911 0.65975 1.000
Cu27    Cu   0.88357 0.86906 0.90874 1.000
Cu28    Cu   0.53825 0.29957 0.40018 1.000
Cu29    Cu   0.02915 0.38254 0.05568 1.000
Cu30    Cu   0.40762 0.17306 0.17456 1.000
Cu31    Cu   0.56247 0.15759 0.87419 1.000
Cu32    Cu   0.01122 0.14511 0.50636 1.000
O33     O    0.73841 0.77675 0.24224 1.000
O34     O    0.51627 0.47229 0.98145 1.000
O35     O    0.43225 0.99202 0.48478 1.000
O36     O    0.94791 0.53838 0.48597 1.000
O37     O    0.46295 0.01476 0.03273 1.000
O38     O    0.73787 0.20635 0.21251 1.000
O39     O    0.71153 0.7969 0.78811 1.000
O40     O    0.21569 0.76939 0.86024 1.000
O41     O    0.88397 0.48688 0.8964 1.000
O42     O    0.29109 0.6612 0.24135 1.000
O43     O    0.0709 0.94132 0.48111 1.000
O44     O    0.25323 0.30201 0.73712 1.000
O45     O    0.03953 0.98716 0.00773 1.000
O46     O    0.18607 0.2728 0.15022 1.000
O47     O    0.80054 0.19055 0.60321 1.000
O48     O    0.55316 0.51289 0.53743 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.211'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1961 0.30028 0.37298 1.000
Cu2     Cu   0.66979 0.61372 0.37335 1.000
Cu3     Cu   0.84706 0.63946 0.11243 1.000
Cu4     Cu   0.81835 0.34798 0.36353 1.000
Cu5     Cu   0.73502 0.39095 0.06764 1.000
Cu6     Cu   0.9309 0.12933 0.16711 1.000
Cu7     Cu   0.66153 0.07119 0.47109 1.000
Cu8     Cu   0.64684 0.96675 0.1412 1.000
Cu9     Cu   0.94323 0.83215 0.34019 1.000
Cu10    Cu   0.35724 0.85871 0.98336 1.000
Cu11    Cu   0.2224 0.83742 0.64654 1.000
Cu12    Cu   0.35925 0.49159 0.44684 1.000
Cu13    Cu   0.05483 0.62214 0.86029 1.000
Cu14    Cu   0.77599 0.33681 0.75715 1.000
Cu15    Cu   0.5126 0.35676 0.69801 1.000
Cu16    Cu   0.33729 0.84036 0.36825 1.000
Cu17    Cu   0.13032 0.80994 0.12626 1.000
Cu18    Cu   0.40043 0.45746 0.18283 1.000
Cu19    Cu   0.11344 0.62813 0.37832 1.000
Cu20    Cu   0.582 0.67495 0.97337 1.000
Cu21    Cu   0.79502 0.67491 0.60403 1.000
Cu22    Cu   0.31846 0.50441 0.86772 1.000
Cu23    Cu   0.08373 0.42003 0.63828 1.000
Cu24    Cu   0.38709 0.11465 0.66368 1.000
Cu25    Cu   0.15263 0.1521 0.88222 1.000
Cu26    Cu   0.57514 0.91825 0.6589 1.000
Cu27    Cu   0.8836 0.86946 0.90917 1.000
Cu28    Cu   0.53808 0.30096 0.39976 1.000
Cu29    Cu   0.02987 0.38278 0.05538 1.000
Cu30    Cu   0.40798 0.17301 0.17424 1.000
Cu31    Cu   0.56219 0.15808 0.87356 1.000
Cu32    Cu   0.01214 0.14409 0.50658 1.000
O33     O    0.7367 0.77687 0.24219 1.000
O34     O    0.51614 0.47172 0.9795 1.000
O35     O    0.43285 0.99269 0.48506 1.000
O36     O    0.94808 0.53898 0.48491 1.000
O37     O    0.46396 0.01615 0.03439 1.000
O38     O    0.73728 0.2052 0.21371 1.000
O39     O    0.71289 0.79724 0.78919 1.000
O40     O    0.21593 0.77011 0.86154 1.000
O41     O    0.88323 0.48592 0.89614 1.000
O42     O    0.29175 0.66179 0.2425 1.000
O43     O    0.06976 0.94152 0.4822 1.000
O44     O    0.25187 0.30355 0.73644 1.000
O45     O    0.03934 0.98828 0.00774 1.000
O46     O    0.18549 0.27145 0.15014 1.000
O47     O    0.7994 0.19087 0.60232 1.000
O48     O    0.55433 0.51289 0.5368 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.212'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19612 0.3007 0.37217 1.000
Cu2     Cu   0.66965 0.61361 0.3734 1.000
Cu3     Cu   0.84675 0.63878 0.11265 1.000
Cu4     Cu   0.81786 0.34754 0.36382 1.000
Cu5     Cu   0.73506 0.39102 0.06883 1.000
Cu6     Cu   0.93049 0.12996 0.1665 1.000
Cu7     Cu   0.6619 0.07044 0.47147 1.000
Cu8     Cu   0.64709 0.96687 0.14154 1.000
Cu9     Cu   0.94371 0.83055 0.33985 1.000
Cu10    Cu   0.35707 0.85984 0.9834 1.000
Cu11    Cu   0.22293 0.83824 0.64674 1.000
Cu12    Cu   0.35969 0.49118 0.44635 1.000
Cu13    Cu   0.05439 0.62235 0.86072 1.000
Cu14    Cu   0.7767 0.33561 0.75734 1.000
Cu15    Cu   0.51226 0.35604 0.69824 1.000
Cu16    Cu   0.33731 0.84037 0.36807 1.000
Cu17    Cu   0.13096 0.80969 0.12688 1.000
Cu18    Cu   0.39991 0.45713 0.18316 1.000
Cu19    Cu   0.11453 0.62843 0.37805 1.000
Cu20    Cu   0.58227 0.67566 0.97275 1.000
Cu21    Cu   0.79472 0.67484 0.60412 1.000
Cu22    Cu   0.3182 0.50509 0.8685 1.000
Cu23    Cu   0.08258 0.42077 0.63846 1.000
Cu24    Cu   0.38747 0.11399 0.6636 1.000
Cu25    Cu   0.15248 0.15196 0.88132 1.000
Cu26    Cu   0.57357 0.91735 0.65805 1.000
Cu27    Cu   0.88363 0.86989 0.90959 1.000
Cu28    Cu   0.53791 0.30237 0.39933 1.000
Cu29    Cu   0.0306 0.38303 0.05507 1.000
Cu30    Cu   0.40833 0.17297 0.17393 1.000
Cu31    Cu   0.56191 0.15856 0.87294 1.000
Cu32    Cu   0.01306 0.14307 0.50682 1.000
O33     O    0.73503 0.77704 0.24218 1.000
O34     O    0.51599 0.4711 0.97757 1.000
O35     O    0.43354 0.99336 0.48535 1.000
O36     O    0.94821 0.53955 0.4839 1.000
O37     O    0.46512 0.01773 0.0361 1.000
O38     O    0.73661 0.20405 0.21494 1.000
O39     O    0.71425 0.79757 0.79025 1.000
O40     O    0.21613 0.77071 0.86274 1.000
O41     O    0.88249 0.48494 0.89592 1.000
O42     O    0.29235 0.66244 0.24368 1.000
O43     O    0.06868 0.94166 0.48331 1.000
O44     O    0.25047 0.30508 0.73581 1.000
O45     O    0.03914 0.98947 0.00778 1.000
O46     O    0.18494 0.27007 0.15009 1.000
O47     O    0.79829 0.19119 0.60137 1.000
O48     O    0.55557 0.5129 0.53616 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.213'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19612 0.3011 0.37135 1.000
Cu2     Cu   0.66949 0.6135 0.37344 1.000
Cu3     Cu   0.84644 0.6381 0.11285 1.000
Cu4     Cu   0.81739 0.34712 0.36412 1.000
Cu5     Cu   0.73509 0.39109 0.07003 1.000
Cu6     Cu   0.93011 0.13058 0.16587 1.000
Cu7     Cu   0.66229 0.06971 0.47184 1.000
Cu8     Cu   0.64735 0.96698 0.1419 1.000
Cu9     Cu   0.94417 0.82897 0.33952 1.000
Cu10    Cu   0.35691 0.86096 0.98342 1.000
Cu11    Cu   0.22345 0.83907 0.64693 1.000
Cu12    Cu   0.36012 0.49079 0.44589 1.000
Cu13    Cu   0.05394 0.62256 0.86115 1.000
Cu14    Cu   0.77744 0.33439 0.75754 1.000
Cu15    Cu   0.51191 0.35533 0.69846 1.000
Cu16    Cu   0.33734 0.84038 0.36789 1.000
Cu17    Cu   0.1316 0.80944 0.12751 1.000
Cu18    Cu   0.3994 0.45681 0.18347 1.000
Cu19    Cu   0.11564 0.62871 0.37776 1.000
Cu20    Cu   0.58256 0.67639 0.97211 1.000
Cu21    Cu   0.79443 0.67478 0.60424 1.000
Cu22    Cu   0.31794 0.50577 0.86929 1.000
Cu23    Cu   0.08143 0.42151 0.63862 1.000
Cu24    Cu   0.38782 0.11333 0.66352 1.000
Cu25    Cu   0.15232 0.15182 0.8804 1.000
Cu26    Cu   0.57199 0.9164 0.65723 1.000
Cu27    Cu   0.88365 0.87032 0.91001 1.000
Cu28    Cu   0.53773 0.30379 0.39888 1.000
Cu29    Cu   0.03132 0.38329 0.05474 1.000
Cu30    Cu   0.40866 0.17294 0.17362 1.000
Cu31    Cu   0.56163 0.15903 0.87233 1.000
Cu32    Cu   0.01396 0.14205 0.50707 1.000
O33     O    0.73339 0.77724 0.2422 1.000
O34     O    0.51581 0.47044 0.97567 1.000
O35     O    0.4343 0.99401 0.48564 1.000
O36     O    0.94828 0.54007 0.48295 1.000
O37     O    0.46643 0.01948 0.03782 1.000
O38     O    0.73588 0.20292 0.21618 1.000
O39     O    0.71558 0.79789 0.79129 1.000
O40     O    0.21629 0.77119 0.86383 1.000
O41     O    0.88177 0.48393 0.89574 1.000
O42     O    0.29288 0.66315 0.24486 1.000
O43     O    0.06765 0.94173 0.48445 1.000
O44     O    0.24905 0.30659 0.73524 1.000
O45     O    0.03893 0.99071 0.00786 1.000
O46     O    0.18444 0.26867 0.15008 1.000
O47     O    0.79723 0.1915 0.60035 1.000
O48     O    0.55687 0.51291 0.53553 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.214'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19612 0.3015 0.37051 1.000
Cu2     Cu   0.66931 0.61339 0.37347 1.000
Cu3     Cu   0.84614 0.63742 0.11305 1.000
Cu4     Cu   0.81693 0.3467 0.36444 1.000
Cu5     Cu   0.73511 0.39113 0.07124 1.000
Cu6     Cu   0.92973 0.13117 0.16523 1.000
Cu7     Cu   0.66268 0.06898 0.4722 1.000
Cu8     Cu   0.64762 0.96707 0.14226 1.000
Cu9     Cu   0.9446 0.8274 0.33919 1.000
Cu10    Cu   0.35675 0.86207 0.98342 1.000
Cu11    Cu   0.22396 0.83991 0.64712 1.000
Cu12    Cu   0.36053 0.49044 0.44544 1.000
Cu13    Cu   0.05349 0.62278 0.8616 1.000
Cu14    Cu   0.7782 0.33317 0.75775 1.000
Cu15    Cu   0.51155 0.35465 0.69868 1.000
Cu16    Cu   0.33737 0.84038 0.3677 1.000
Cu17    Cu   0.13223 0.80919 0.12814 1.000
Cu18    Cu   0.39888 0.45648 0.18377 1.000
Cu19    Cu   0.11677 0.62897 0.37747 1.000
Cu20    Cu   0.58286 0.67714 0.97145 1.000
Cu21    Cu   0.79415 0.67472 0.60438 1.000
Cu22    Cu   0.31766 0.50645 0.87009 1.000
Cu23    Cu   0.08028 0.42225 0.63877 1.000
Cu24    Cu   0.38814 0.11269 0.66343 1.000
Cu25    Cu   0.15216 0.15167 0.87949 1.000
Cu26    Cu   0.57041 0.91541 0.65643 1.000
Cu27    Cu   0.88367 0.87077 0.91043 1.000
Cu28    Cu   0.53756 0.30521 0.39843 1.000
Cu29    Cu   0.03204 0.38357 0.0544 1.000
Cu30    Cu   0.40898 0.17293 0.17332 1.000
Cu31    Cu   0.56136 0.1595 0.87174 1.000
Cu32    Cu   0.01484 0.14104 0.50733 1.000
O33     O    0.7318 0.77747 0.24225 1.000
O34     O    0.51561 0.46976 0.97379 1.000
O35     O    0.43514 0.99463 0.48591 1.000
O36     O    0.94831 0.54055 0.48207 1.000
O37     O    0.46786 0.02136 0.03954 1.000
O38     O    0.73507 0.20181 0.21742 1.000
O39     O    0.71687 0.79819 0.7923 1.000
O40     O    0.21641 0.77155 0.86481 1.000
O41     O    0.88105 0.48291 0.89561 1.000
O42     O    0.29334 0.66391 0.24604 1.000
O43     O    0.06669 0.9417 0.4856 1.000
O44     O    0.2476 0.30808 0.73471 1.000
O45     O    0.03873 0.99201 0.00798 1.000
O46     O    0.18397 0.26725 0.15009 1.000
O47     O    0.79622 0.19181 0.59928 1.000
O48     O    0.55821 0.51292 0.5349 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.215'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19612 0.30189 0.36966 1.000
Cu2     Cu   0.66911 0.61327 0.37349 1.000
Cu3     Cu   0.84586 0.63674 0.11324 1.000
Cu4     Cu   0.8165 0.3463 0.36476 1.000
Cu5     Cu   0.73511 0.39117 0.07246 1.000
Cu6     Cu   0.92937 0.13176 0.16458 1.000
Cu7     Cu   0.66307 0.06826 0.47255 1.000
Cu8     Cu   0.64791 0.96714 0.14264 1.000
Cu9     Cu   0.945 0.82585 0.33887 1.000
Cu10    Cu   0.3566 0.86319 0.98341 1.000
Cu11    Cu   0.22445 0.84076 0.64732 1.000
Cu12    Cu   0.36093 0.49012 0.44502 1.000
Cu13    Cu   0.05303 0.62299 0.86205 1.000
Cu14    Cu   0.77898 0.33195 0.75796 1.000
Cu15    Cu   0.51119 0.35397 0.69889 1.000
Cu16    Cu   0.33741 0.84039 0.36752 1.000
Cu17    Cu   0.13286 0.80893 0.12877 1.000
Cu18    Cu   0.39837 0.45616 0.18404 1.000
Cu19    Cu   0.11791 0.6292 0.37718 1.000
Cu20    Cu   0.58317 0.67789 0.97077 1.000
Cu21    Cu   0.79388 0.67466 0.60454 1.000
Cu22    Cu   0.31738 0.50713 0.87088 1.000
Cu23    Cu   0.07913 0.42299 0.63889 1.000
Cu24    Cu   0.38843 0.11206 0.66334 1.000
Cu25    Cu   0.152 0.15152 0.87857 1.000
Cu26    Cu   0.56883 0.91438 0.65565 1.000
Cu27    Cu   0.88369 0.87123 0.91085 1.000
Cu28    Cu   0.5374 0.30663 0.39797 1.000
Cu29    Cu   0.03275 0.38386 0.05404 1.000
Cu30    Cu   0.40928 0.17294 0.17303 1.000
Cu31    Cu   0.56109 0.15995 0.87116 1.000
Cu32    Cu   0.0157 0.14003 0.50761 1.000
O33     O    0.73027 0.77773 0.24232 1.000
O34     O    0.5154 0.46905 0.97196 1.000
O35     O    0.43603 0.99521 0.48616 1.000
O36     O    0.94828 0.54098 0.48125 1.000
O37     O    0.46939 0.02334 0.04121 1.000
O38     O    0.7342 0.20072 0.21868 1.000
O39     O    0.71811 0.79848 0.79326 1.000
O40     O    0.21647 0.77179 0.86567 1.000
O41     O    0.88035 0.48187 0.89554 1.000
O42     O    0.29375 0.66471 0.24722 1.000
O43     O    0.06579 0.94156 0.48677 1.000
O44     O    0.24613 0.30955 0.73424 1.000
O45     O    0.03852 0.99335 0.00813 1.000
O46     O    0.18353 0.26581 0.15013 1.000
O47     O    0.79527 0.19211 0.59815 1.000
O48     O    0.55959 0.51292 0.53429 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.216'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1961 0.30227 0.3688 1.000
Cu2     Cu   0.66889 0.61316 0.3735 1.000
Cu3     Cu   0.84558 0.63607 0.11342 1.000
Cu4     Cu   0.81609 0.34592 0.36509 1.000
Cu5     Cu   0.7351 0.39118 0.07367 1.000
Cu6     Cu   0.92903 0.13232 0.16391 1.000
Cu7     Cu   0.66347 0.06755 0.47287 1.000
Cu8     Cu   0.64821 0.96719 0.14304 1.000
Cu9     Cu   0.94539 0.82433 0.33855 1.000
Cu10    Cu   0.35646 0.8643 0.98338 1.000
Cu11    Cu   0.22493 0.84161 0.64751 1.000
Cu12    Cu   0.36132 0.48983 0.44463 1.000
Cu13    Cu   0.05257 0.62322 0.86251 1.000
Cu14    Cu   0.77977 0.33072 0.75818 1.000
Cu15    Cu   0.51083 0.35332 0.69908 1.000
Cu16    Cu   0.33747 0.8404 0.36734 1.000
Cu17    Cu   0.13348 0.80868 0.1294 1.000
Cu18    Cu   0.39787 0.45584 0.18429 1.000
Cu19    Cu   0.11907 0.6294 0.37688 1.000
Cu20    Cu   0.5835 0.67865 0.97007 1.000
Cu21    Cu   0.79363 0.67461 0.60474 1.000
Cu22    Cu   0.3171 0.50781 0.87167 1.000
Cu23    Cu   0.07798 0.42374 0.63899 1.000
Cu24    Cu   0.38867 0.11145 0.66325 1.000
Cu25    Cu   0.15184 0.15136 0.87764 1.000
Cu26    Cu   0.56726 0.91331 0.6549 1.000
Cu27    Cu   0.8837 0.87171 0.91126 1.000
Cu28    Cu   0.53724 0.30804 0.3975 1.000
Cu29    Cu   0.03346 0.38416 0.05367 1.000
Cu30    Cu   0.40956 0.17296 0.17276 1.000
Cu31    Cu   0.56083 0.16039 0.8706 1.000
Cu32    Cu   0.01654 0.13904 0.50791 1.000
O33     O    0.72881 0.778 0.24242 1.000
O34     O    0.51517 0.46832 0.97017 1.000
O35     O    0.43699 0.99575 0.48637 1.000
O36     O    0.94821 0.54138 0.4805 1.000
O37     O    0.47101 0.02538 0.04282 1.000
O38     O    0.73327 0.19964 0.21994 1.000
O39     O    0.71929 0.79875 0.79416 1.000
O40     O    0.21649 0.7719 0.8664 1.000
O41     O    0.87968 0.48082 0.89551 1.000
O42     O    0.2941 0.66555 0.24837 1.000
O43     O    0.06496 0.9413 0.48794 1.000
O44     O    0.24464 0.31098 0.73383 1.000
O45     O    0.0383 0.99472 0.00832 1.000
O46     O    0.18314 0.26436 0.1502 1.000
O47     O    0.79438 0.19241 0.59697 1.000
O48     O    0.56099 0.51291 0.53371 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.217'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19607 0.30264 0.36794 1.000
Cu2     Cu   0.66866 0.61305 0.3735 1.000
Cu3     Cu   0.84532 0.63541 0.1136 1.000
Cu4     Cu   0.81571 0.34555 0.36544 1.000
Cu5     Cu   0.73508 0.39118 0.07488 1.000
Cu6     Cu   0.9287 0.13287 0.16322 1.000
Cu7     Cu   0.66387 0.06685 0.47319 1.000
Cu8     Cu   0.64853 0.96722 0.14344 1.000
Cu9     Cu   0.94574 0.82283 0.33823 1.000
Cu10    Cu   0.35634 0.86542 0.98335 1.000
Cu11    Cu   0.22538 0.84247 0.64771 1.000
Cu12    Cu   0.36169 0.48958 0.44427 1.000
Cu13    Cu   0.0521 0.62344 0.86297 1.000
Cu14    Cu   0.78058 0.3295 0.75841 1.000
Cu15    Cu   0.51046 0.3527 0.69928 1.000
Cu16    Cu   0.33754 0.84041 0.36717 1.000
Cu17    Cu   0.13409 0.80843 0.13002 1.000
Cu18    Cu   0.39737 0.45552 0.18452 1.000
Cu19    Cu   0.12023 0.62958 0.37658 1.000
Cu20    Cu   0.58384 0.67942 0.96935 1.000
Cu21    Cu   0.79339 0.67457 0.60495 1.000
Cu22    Cu   0.3168 0.50849 0.87245 1.000
Cu23    Cu   0.07684 0.42448 0.63906 1.000
Cu24    Cu   0.38888 0.11087 0.66317 1.000
Cu25    Cu   0.15168 0.15121 0.87672 1.000
Cu26    Cu   0.5657 0.91219 0.65417 1.000
Cu27    Cu   0.88372 0.8722 0.91167 1.000
Cu28    Cu   0.53708 0.30944 0.39702 1.000
Cu29    Cu   0.03417 0.38448 0.05328 1.000
Cu30    Cu   0.40981 0.17302 0.17251 1.000
Cu31    Cu   0.56058 0.16081 0.87007 1.000
Cu32    Cu   0.01737 0.13807 0.50822 1.000
O33     O    0.72741 0.77829 0.24253 1.000
O34     O    0.51494 0.46759 0.96844 1.000
O35     O    0.43799 0.99624 0.48653 1.000
O36     O    0.9481 0.54174 0.47981 1.000
O37     O    0.47271 0.02745 0.04433 1.000
O38     O    0.73229 0.19858 0.2212 1.000
O39     O    0.72038 0.79899 0.79501 1.000
O40     O    0.21644 0.77189 0.86702 1.000
O41     O    0.87903 0.47976 0.89553 1.000
O42     O    0.29441 0.66642 0.24949 1.000
O43     O    0.0642 0.94091 0.48912 1.000
O44     O    0.24316 0.31238 0.73349 1.000
O45     O    0.03809 0.99612 0.00854 1.000
O46     O    0.18278 0.26291 0.15029 1.000
O47     O    0.79357 0.19272 0.59575 1.000
O48     O    0.56242 0.51289 0.53316 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.218'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19603 0.303 0.36706 1.000
Cu2     Cu   0.66841 0.61294 0.37348 1.000
Cu3     Cu   0.84507 0.63477 0.11378 1.000
Cu4     Cu   0.81535 0.34519 0.36579 1.000
Cu5     Cu   0.73505 0.39116 0.0761 1.000
Cu6     Cu   0.92839 0.13341 0.16253 1.000
Cu7     Cu   0.66427 0.06617 0.47348 1.000
Cu8     Cu   0.64887 0.96724 0.14386 1.000
Cu9     Cu   0.94606 0.82136 0.33792 1.000
Cu10    Cu   0.35624 0.86654 0.9833 1.000
Cu11    Cu   0.22582 0.84333 0.64791 1.000
Cu12    Cu   0.36205 0.48937 0.44394 1.000
Cu13    Cu   0.05163 0.62367 0.86344 1.000
Cu14    Cu   0.78141 0.32827 0.75865 1.000
Cu15    Cu   0.5101 0.3521 0.69945 1.000
Cu16    Cu   0.33762 0.84043 0.367 1.000
Cu17    Cu   0.1347 0.80817 0.13065 1.000
Cu18    Cu   0.39688 0.45521 0.18472 1.000
Cu19    Cu   0.1214 0.62973 0.37629 1.000
Cu20    Cu   0.58419 0.68018 0.96862 1.000
Cu21    Cu   0.79316 0.67453 0.60519 1.000
Cu22    Cu   0.3165 0.50917 0.87324 1.000
Cu23    Cu   0.0757 0.42522 0.63911 1.000
Cu24    Cu   0.38905 0.1103 0.66308 1.000
Cu25    Cu   0.15151 0.15105 0.8758 1.000
Cu26    Cu   0.56416 0.91104 0.65348 1.000
Cu27    Cu   0.88374 0.8727 0.91208 1.000
Cu28    Cu   0.53694 0.31082 0.39654 1.000
Cu29    Cu   0.03487 0.3848 0.05288 1.000
Cu30    Cu   0.41003 0.1731 0.17228 1.000
Cu31    Cu   0.56033 0.16122 0.86955 1.000
Cu32    Cu   0.01816 0.13713 0.50854 1.000
O33     O    0.7261 0.77858 0.24267 1.000
O34     O    0.5147 0.46686 0.96676 1.000
O35     O    0.43903 0.99666 0.48663 1.000
O36     O    0.94795 0.54205 0.47919 1.000
O37     O    0.47446 0.02951 0.04572 1.000
O38     O    0.73125 0.19755 0.22246 1.000
O39     O    0.72139 0.79921 0.79578 1.000
O40     O    0.21634 0.77175 0.8675 1.000
O41     O    0.87841 0.4787 0.89561 1.000
O42     O    0.29467 0.6673 0.25056 1.000
O43     O    0.06352 0.94037 0.49029 1.000
O44     O    0.24167 0.31373 0.7332 1.000
O45     O    0.03788 0.99754 0.00879 1.000
O46     O    0.18245 0.26145 0.1504 1.000
O47     O    0.79284 0.19303 0.59448 1.000
O48     O    0.56385 0.51284 0.53265 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.219'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19598 0.30335 0.36619 1.000
Cu2     Cu   0.66815 0.61284 0.37344 1.000
Cu3     Cu   0.84482 0.63414 0.11395 1.000
Cu4     Cu   0.81501 0.34485 0.36615 1.000
Cu5     Cu   0.735 0.39112 0.0773 1.000
Cu6     Cu   0.92809 0.13392 0.16182 1.000
Cu7     Cu   0.66468 0.06549 0.47376 1.000
Cu8     Cu   0.64923 0.96723 0.14429 1.000
Cu9     Cu   0.94636 0.81993 0.33762 1.000
Cu10    Cu   0.35616 0.86768 0.98325 1.000
Cu11    Cu   0.22625 0.8442 0.64811 1.000
Cu12    Cu   0.36239 0.4892 0.44365 1.000
Cu13    Cu   0.05115 0.62389 0.86391 1.000
Cu14    Cu   0.78224 0.32705 0.75889 1.000
Cu15    Cu   0.50973 0.35153 0.69962 1.000
Cu16    Cu   0.33771 0.84047 0.36685 1.000
Cu17    Cu   0.13529 0.80793 0.13126 1.000
Cu18    Cu   0.39639 0.4549 0.18489 1.000
Cu19    Cu   0.12257 0.62984 0.376 1.000
Cu20    Cu   0.58455 0.68094 0.96787 1.000
Cu21    Cu   0.79295 0.67449 0.60546 1.000
Cu22    Cu   0.31619 0.50985 0.87401 1.000
Cu23    Cu   0.07458 0.42596 0.63914 1.000
Cu24    Cu   0.38917 0.10976 0.663 1.000
Cu25    Cu   0.15135 0.15089 0.87487 1.000
Cu26    Cu   0.56264 0.90984 0.65283 1.000
Cu27    Cu   0.88376 0.87322 0.91249 1.000
Cu28    Cu   0.53681 0.31218 0.39604 1.000
Cu29    Cu   0.03556 0.38513 0.05248 1.000
Cu30    Cu   0.41022 0.17322 0.17209 1.000
Cu31    Cu   0.56009 0.16161 0.86906 1.000
Cu32    Cu   0.01893 0.13621 0.50887 1.000
O33     O    0.72487 0.77888 0.24282 1.000
O34     O    0.51446 0.46613 0.96514 1.000
O35     O    0.4401 0.99703 0.48665 1.000
O36     O    0.94777 0.54233 0.47863 1.000
O37     O    0.47627 0.03153 0.04695 1.000
O38     O    0.73017 0.19653 0.22372 1.000
O39     O    0.7223 0.7994 0.79647 1.000
O40     O    0.21619 0.7715 0.86787 1.000
O41     O    0.87783 0.47764 0.89574 1.000
O42     O    0.29489 0.66819 0.25158 1.000
O43     O    0.06291 0.93968 0.49146 1.000
O44     O    0.24018 0.31504 0.73298 1.000
O45     O    0.03767 0.99896 0.00906 1.000
O46     O    0.18216 0.26 0.15052 1.000
O47     O    0.7922 0.19334 0.59318 1.000
O48     O    0.56529 0.51278 0.53219 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.220'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19592 0.30368 0.36531 1.000
Cu2     Cu   0.66788 0.61275 0.37339 1.000
Cu3     Cu   0.84459 0.63352 0.11412 1.000
Cu4     Cu   0.8147 0.34453 0.36652 1.000
Cu5     Cu   0.73493 0.39107 0.07851 1.000
Cu6     Cu   0.9278 0.13442 0.16111 1.000
Cu7     Cu   0.66508 0.06483 0.47402 1.000
Cu8     Cu   0.64961 0.96719 0.14473 1.000
Cu9     Cu   0.94663 0.81852 0.33733 1.000
Cu10    Cu   0.3561 0.86883 0.98319 1.000
Cu11    Cu   0.22665 0.84506 0.64832 1.000
Cu12    Cu   0.36271 0.48907 0.44339 1.000
Cu13    Cu   0.05067 0.62412 0.86439 1.000
Cu14    Cu   0.78309 0.32583 0.75913 1.000
Cu15    Cu   0.50936 0.35099 0.69978 1.000
Cu16    Cu   0.33783 0.84052 0.36671 1.000
Cu17    Cu   0.13587 0.80768 0.13187 1.000
Cu18    Cu   0.39591 0.4546 0.18504 1.000
Cu19    Cu   0.12373 0.62992 0.37571 1.000
Cu20    Cu   0.58492 0.6817 0.96711 1.000
Cu21    Cu   0.79275 0.67447 0.60575 1.000
Cu22    Cu   0.31587 0.51052 0.87478 1.000
Cu23    Cu   0.07345 0.42669 0.63914 1.000
Cu24    Cu   0.38926 0.10924 0.66293 1.000
Cu25    Cu   0.15118 0.15073 0.87395 1.000
Cu26    Cu   0.56114 0.90861 0.65221 1.000
Cu27    Cu   0.88379 0.87375 0.9129 1.000
Cu28    Cu   0.53669 0.31352 0.39554 1.000
Cu29    Cu   0.03624 0.38547 0.05206 1.000
Cu30    Cu   0.41038 0.17338 0.17193 1.000
Cu31    Cu   0.55986 0.16198 0.86859 1.000
Cu32    Cu   0.01968 0.13533 0.50922 1.000
O33     O    0.72373 0.77917 0.24298 1.000
O34     O    0.51423 0.46542 0.96359 1.000
O35     O    0.44119 0.99733 0.48659 1.000
O36     O    0.94755 0.54258 0.47813 1.000
O37     O    0.4781 0.03348 0.048 1.000
O38     O    0.72905 0.19554 0.22497 1.000
O39     O    0.7231 0.79956 0.79708 1.000
O40     O    0.21599 0.77113 0.86812 1.000
O41     O    0.87728 0.47659 0.89593 1.000
O42     O    0.29508 0.66907 0.25253 1.000
O43     O    0.06238 0.93883 0.49261 1.000
O44     O    0.23871 0.3163 0.73283 1.000
O45     O    0.03747 0.00039 0.00936 1.000
O46     O    0.18189 0.25855 0.15066 1.000
O47     O    0.79164 0.19367 0.59184 1.000
O48     O    0.56671 0.51268 0.53179 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.221'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19585 0.30401 0.36443 1.000
Cu2     Cu   0.6676 0.61266 0.37331 1.000
Cu3     Cu   0.84437 0.63292 0.11429 1.000
Cu4     Cu   0.81441 0.34422 0.3669 1.000
Cu5     Cu   0.73486 0.391 0.07971 1.000
Cu6     Cu   0.92753 0.13491 0.16039 1.000
Cu7     Cu   0.66548 0.06418 0.47426 1.000
Cu8     Cu   0.65001 0.96714 0.14519 1.000
Cu9     Cu   0.94687 0.81715 0.33704 1.000
Cu10    Cu   0.35607 0.86999 0.98313 1.000
Cu11    Cu   0.22704 0.84592 0.64853 1.000
Cu12    Cu   0.36301 0.48898 0.44316 1.000
Cu13    Cu   0.05019 0.62435 0.86487 1.000
Cu14    Cu   0.78394 0.32461 0.75938 1.000
Cu15    Cu   0.50899 0.35048 0.69992 1.000
Cu16    Cu   0.33796 0.84059 0.36658 1.000
Cu17    Cu   0.13644 0.80744 0.13247 1.000
Cu18    Cu   0.39544 0.4543 0.18515 1.000
Cu19    Cu   0.12488 0.62997 0.37544 1.000
Cu20    Cu   0.58529 0.68245 0.96633 1.000
Cu21    Cu   0.79257 0.67444 0.60606 1.000
Cu22    Cu   0.31555 0.51119 0.87554 1.000
Cu23    Cu   0.07234 0.42742 0.63912 1.000
Cu24    Cu   0.3893 0.10875 0.66286 1.000
Cu25    Cu   0.15101 0.15057 0.87303 1.000
Cu26    Cu   0.55966 0.90733 0.65162 1.000
Cu27    Cu   0.88382 0.8743 0.91331 1.000
Cu28    Cu   0.53659 0.31483 0.39503 1.000
Cu29    Cu   0.03692 0.38581 0.05163 1.000
Cu30    Cu   0.41051 0.17358 0.1718 1.000
Cu31    Cu   0.55964 0.16234 0.86815 1.000
Cu32    Cu   0.0204 0.13447 0.50958 1.000
O33     O    0.72268 0.77946 0.24316 1.000
O34     O    0.514 0.46472 0.96209 1.000
O35     O    0.44231 0.99756 0.48645 1.000
O36     O    0.94731 0.54279 0.4777 1.000
O37     O    0.47997 0.03534 0.04885 1.000
O38     O    0.72791 0.19456 0.22622 1.000
O39     O    0.7238 0.79969 0.79761 1.000
O40     O    0.21574 0.77065 0.86825 1.000
O41     O    0.87677 0.47554 0.89617 1.000
O42     O    0.29525 0.66995 0.25339 1.000
O43     O    0.06192 0.93781 0.49376 1.000
O44     O    0.23724 0.31751 0.73274 1.000
O45     O    0.03726 0.00181 0.00968 1.000
O46     O    0.18166 0.25711 0.15081 1.000
O47     O    0.79118 0.19402 0.59048 1.000
O48     O    0.56812 0.51255 0.53144 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.222'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19577 0.30432 0.36354 1.000
Cu2     Cu   0.6673 0.61259 0.37322 1.000
Cu3     Cu   0.84416 0.63234 0.11445 1.000
Cu4     Cu   0.81415 0.34392 0.36728 1.000
Cu5     Cu   0.73477 0.39091 0.0809 1.000
Cu6     Cu   0.92726 0.13538 0.15966 1.000
Cu7     Cu   0.66588 0.06355 0.47449 1.000
Cu8     Cu   0.65043 0.96706 0.14566 1.000
Cu9     Cu   0.94707 0.81581 0.33677 1.000
Cu10    Cu   0.35606 0.87117 0.98306 1.000
Cu11    Cu   0.2274 0.84679 0.64874 1.000
Cu12    Cu   0.3633 0.48893 0.44297 1.000
Cu13    Cu   0.0497 0.62458 0.86535 1.000
Cu14    Cu   0.78481 0.32339 0.75963 1.000
Cu15    Cu   0.50862 0.35001 0.70005 1.000
Cu16    Cu   0.3381 0.84068 0.36647 1.000
Cu17    Cu   0.137 0.80721 0.13305 1.000
Cu18    Cu   0.39498 0.45402 0.18523 1.000
Cu19    Cu   0.12603 0.62999 0.37517 1.000
Cu20    Cu   0.58568 0.6832 0.96554 1.000
Cu21    Cu   0.79239 0.67442 0.6064 1.000
Cu22    Cu   0.31522 0.51186 0.8763 1.000
Cu23    Cu   0.07123 0.42815 0.63908 1.000
Cu24    Cu   0.3893 0.10828 0.66279 1.000
Cu25    Cu   0.15084 0.15042 0.87211 1.000
Cu26    Cu   0.5582 0.90602 0.65107 1.000
Cu27    Cu   0.88387 0.87486 0.91372 1.000
Cu28    Cu   0.53651 0.31611 0.39452 1.000
Cu29    Cu   0.03759 0.38616 0.0512 1.000
Cu30    Cu   0.41059 0.17383 0.17171 1.000
Cu31    Cu   0.55943 0.16267 0.86774 1.000
Cu32    Cu   0.0211 0.13366 0.50995 1.000
O33     O    0.72173 0.77973 0.24336 1.000
O34     O    0.51379 0.46403 0.96066 1.000
O35     O    0.44343 0.99772 0.4862 1.000
O36     O    0.94704 0.54298 0.47732 1.000
O37     O    0.48187 0.03709 0.04948 1.000
O38     O    0.72674 0.19361 0.22746 1.000
O39     O    0.72438 0.79978 0.79805 1.000
O40     O    0.21547 0.77008 0.86828 1.000
O41     O    0.87631 0.4745 0.89647 1.000
O42     O    0.2954 0.6708 0.25417 1.000
O43     O    0.06153 0.93662 0.4949 1.000
O44     O    0.23579 0.31867 0.73273 1.000
O45     O    0.03707 0.00321 0.01001 1.000
O46     O    0.18145 0.25569 0.15097 1.000
O47     O    0.79081 0.19439 0.5891 1.000
O48     O    0.56951 0.51238 0.53117 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.223'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19568 0.30463 0.36266 1.000
Cu2     Cu   0.667 0.61252 0.37311 1.000
Cu3     Cu   0.84396 0.63178 0.11461 1.000
Cu4     Cu   0.81392 0.34365 0.36767 1.000
Cu5     Cu   0.73466 0.3908 0.08209 1.000
Cu6     Cu   0.927 0.13584 0.15893 1.000
Cu7     Cu   0.66627 0.06292 0.47469 1.000
Cu8     Cu   0.65088 0.96696 0.14615 1.000
Cu9     Cu   0.94725 0.81451 0.3365 1.000
Cu10    Cu   0.35608 0.87235 0.98298 1.000
Cu11    Cu   0.22775 0.84765 0.64895 1.000
Cu12    Cu   0.36356 0.48893 0.44283 1.000
Cu13    Cu   0.0492 0.6248 0.86584 1.000
Cu14    Cu   0.78568 0.32218 0.75988 1.000
Cu15    Cu   0.50825 0.34957 0.70016 1.000
Cu16    Cu   0.33827 0.84079 0.36638 1.000
Cu17    Cu   0.13754 0.80698 0.13363 1.000
Cu18    Cu   0.39453 0.45374 0.18528 1.000
Cu19    Cu   0.12716 0.62996 0.37492 1.000
Cu20    Cu   0.58607 0.68393 0.96473 1.000
Cu21    Cu   0.79224 0.67441 0.60676 1.000
Cu22    Cu   0.31487 0.51252 0.87705 1.000
Cu23    Cu   0.07013 0.42887 0.639 1.000
Cu24    Cu   0.38926 0.10784 0.66273 1.000
Cu25    Cu   0.15067 0.15026 0.87118 1.000
Cu26    Cu   0.55678 0.90466 0.65056 1.000
Cu27    Cu   0.88392 0.87544 0.91413 1.000
Cu28    Cu   0.53644 0.31736 0.394 1.000
Cu29    Cu   0.03825 0.38652 0.05076 1.000
Cu30    Cu   0.41063 0.17412 0.17166 1.000
Cu31    Cu   0.55923 0.16299 0.86735 1.000
Cu32    Cu   0.02177 0.13287 0.51034 1.000
O33     O    0.72087 0.77999 0.24356 1.000
O34     O    0.51359 0.46337 0.9593 1.000
O35     O    0.44456 0.99782 0.48586 1.000
O36     O    0.94675 0.54314 0.477 1.000
O37     O    0.48378 0.03871 0.04987 1.000
O38     O    0.72555 0.19267 0.22869 1.000
O39     O    0.72484 0.79984 0.7984 1.000
O40     O    0.21517 0.76941 0.86821 1.000
O41     O    0.87588 0.47347 0.89682 1.000
O42     O    0.29554 0.67161 0.25483 1.000
O43     O    0.06122 0.93527 0.49602 1.000
O44     O    0.23435 0.31978 0.73278 1.000
O45     O    0.03688 0.0046 0.01035 1.000
O46     O    0.18126 0.25428 0.15113 1.000
O47     O    0.79055 0.19479 0.5877 1.000
O48     O    0.57087 0.51218 0.53097 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.224'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19558 0.30492 0.36179 1.000
Cu2     Cu   0.66669 0.61246 0.37297 1.000
Cu3     Cu   0.84377 0.63123 0.11478 1.000
Cu4     Cu   0.81371 0.34338 0.36807 1.000
Cu5     Cu   0.73454 0.39067 0.08327 1.000
Cu6     Cu   0.92674 0.13628 0.1582 1.000
Cu7     Cu   0.66667 0.06231 0.47488 1.000
Cu8     Cu   0.65135 0.96683 0.14665 1.000
Cu9     Cu   0.9474 0.81323 0.33624 1.000
Cu10    Cu   0.35612 0.87356 0.9829 1.000
Cu11    Cu   0.22808 0.84851 0.64917 1.000
Cu12    Cu   0.36381 0.48897 0.44272 1.000
Cu13    Cu   0.0487 0.62503 0.86633 1.000
Cu14    Cu   0.78655 0.32097 0.76013 1.000
Cu15    Cu   0.50789 0.34917 0.70026 1.000
Cu16    Cu   0.33846 0.84094 0.36631 1.000
Cu17    Cu   0.13808 0.80675 0.1342 1.000
Cu18    Cu   0.39408 0.45346 0.1853 1.000
Cu19    Cu   0.12827 0.6299 0.37469 1.000
Cu20    Cu   0.58646 0.68466 0.96392 1.000
Cu21    Cu   0.79209 0.6744 0.60714 1.000
Cu22    Cu   0.31452 0.51319 0.8778 1.000
Cu23    Cu   0.06904 0.4296 0.6389 1.000
Cu24    Cu   0.38917 0.10742 0.66268 1.000
Cu25    Cu   0.1505 0.15011 0.87027 1.000
Cu26    Cu   0.55537 0.90327 0.65008 1.000
Cu27    Cu   0.88398 0.87604 0.91455 1.000
Cu28    Cu   0.5364 0.31858 0.39346 1.000
Cu29    Cu   0.03891 0.38688 0.05031 1.000
Cu30    Cu   0.41063 0.17446 0.17165 1.000
Cu31    Cu   0.55904 0.16329 0.867 1.000
Cu32    Cu   0.02242 0.13212 0.51074 1.000
O33     O    0.72012 0.78022 0.24378 1.000
O34     O    0.5134 0.46273 0.958 1.000
O35     O    0.44568 0.99784 0.48541 1.000
O36     O    0.94645 0.54328 0.47673 1.000
O37     O    0.4857 0.04021 0.05002 1.000
O38     O    0.72436 0.19176 0.22992 1.000
O39     O    0.72518 0.79985 0.79866 1.000
O40     O    0.21484 0.76865 0.86805 1.000
O41     O    0.8755 0.47246 0.89723 1.000
O42     O    0.29567 0.6724 0.25539 1.000
O43     O    0.06097 0.93375 0.49713 1.000
O44     O    0.23294 0.32084 0.7329 1.000
O45     O    0.0367 0.00595 0.01069 1.000
O46     O    0.1811 0.2529 0.15129 1.000
O47     O    0.79039 0.19522 0.58629 1.000
O48     O    0.5722 0.51193 0.53084 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.225'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19546 0.30521 0.36091 1.000
Cu2     Cu   0.66637 0.61242 0.37281 1.000
Cu3     Cu   0.84359 0.63071 0.11494 1.000
Cu4     Cu   0.81353 0.34313 0.36848 1.000
Cu5     Cu   0.73441 0.39052 0.08445 1.000
Cu6     Cu   0.92649 0.13672 0.15746 1.000
Cu7     Cu   0.66706 0.0617 0.47505 1.000
Cu8     Cu   0.65185 0.96668 0.14717 1.000
Cu9     Cu   0.94751 0.812 0.336 1.000
Cu10    Cu   0.35618 0.87478 0.9828 1.000
Cu11    Cu   0.22839 0.84938 0.64939 1.000
Cu12    Cu   0.36404 0.48905 0.44266 1.000
Cu13    Cu   0.04818 0.62525 0.86682 1.000
Cu14    Cu   0.78744 0.31976 0.76038 1.000
Cu15    Cu   0.50752 0.3488 0.70034 1.000
Cu16    Cu   0.33867 0.84111 0.36626 1.000
Cu17    Cu   0.1386 0.80653 0.13475 1.000
Cu18    Cu   0.39364 0.4532 0.18529 1.000
Cu19    Cu   0.12937 0.62981 0.37447 1.000
Cu20    Cu   0.58687 0.68538 0.96308 1.000
Cu21    Cu   0.79196 0.6744 0.60754 1.000
Cu22    Cu   0.31417 0.51385 0.87854 1.000
Cu23    Cu   0.06796 0.43031 0.63878 1.000
Cu24    Cu   0.38905 0.10702 0.66263 1.000
Cu25    Cu   0.15032 0.14995 0.86935 1.000
Cu26    Cu   0.554 0.90183 0.64964 1.000
Cu27    Cu   0.88405 0.87665 0.91497 1.000
Cu28    Cu   0.53637 0.31976 0.39292 1.000
Cu29    Cu   0.03956 0.38724 0.04985 1.000
Cu30    Cu   0.41058 0.17485 0.17168 1.000
Cu31    Cu   0.55886 0.16356 0.86667 1.000
Cu32    Cu   0.02305 0.13141 0.51114 1.000
O33     O    0.71946 0.78043 0.24401 1.000
O34     O    0.51323 0.46212 0.95676 1.000
O35     O    0.4468 0.99781 0.48486 1.000
O36     O    0.94614 0.54339 0.47652 1.000
O37     O    0.48764 0.04157 0.04991 1.000
O38     O    0.72315 0.19086 0.23114 1.000
O39     O    0.72541 0.79983 0.79882 1.000
O40     O    0.21451 0.76783 0.86781 1.000
O41     O    0.87517 0.47146 0.8977 1.000
O42     O    0.29581 0.67314 0.25582 1.000
O43     O    0.06079 0.93208 0.49822 1.000
O44     O    0.23154 0.32185 0.73309 1.000
O45     O    0.03653 0.00728 0.01104 1.000
O46     O    0.18095 0.25153 0.15144 1.000
O47     O    0.79034 0.19568 0.58487 1.000
O48     O    0.57348 0.51163 0.5308 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.226'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19533 0.30548 0.36004 1.000
Cu2     Cu   0.66605 0.61239 0.37263 1.000
Cu3     Cu   0.84342 0.63021 0.1151 1.000
Cu4     Cu   0.81337 0.3429 0.3689 1.000
Cu5     Cu   0.73426 0.39035 0.08562 1.000
Cu6     Cu   0.92624 0.13715 0.15672 1.000
Cu7     Cu   0.66744 0.0611 0.4752 1.000
Cu8     Cu   0.65237 0.9665 0.1477 1.000
Cu9     Cu   0.94759 0.81079 0.33576 1.000
Cu10    Cu   0.35627 0.87602 0.9827 1.000
Cu11    Cu   0.22869 0.85024 0.64962 1.000
Cu12    Cu   0.36424 0.48918 0.44263 1.000
Cu13    Cu   0.04766 0.62547 0.86732 1.000
Cu14    Cu   0.78833 0.31855 0.76063 1.000
Cu15    Cu   0.50715 0.34847 0.70041 1.000
Cu16    Cu   0.3389 0.84131 0.36623 1.000
Cu17    Cu   0.13911 0.80632 0.13529 1.000
Cu18    Cu   0.39321 0.45294 0.18524 1.000
Cu19    Cu   0.13044 0.62967 0.37427 1.000
Cu20    Cu   0.58728 0.68609 0.96223 1.000
Cu21    Cu   0.79184 0.6744 0.60797 1.000
Cu22    Cu   0.3138 0.51452 0.87927 1.000
Cu23    Cu   0.06688 0.43103 0.63863 1.000
Cu24    Cu   0.38888 0.10665 0.66258 1.000
Cu25    Cu   0.15015 0.14981 0.86842 1.000
Cu26    Cu   0.55265 0.90036 0.64923 1.000
Cu27    Cu   0.88413 0.87727 0.91539 1.000
Cu28    Cu   0.53637 0.32091 0.39237 1.000
Cu29    Cu   0.04021 0.38761 0.04939 1.000
Cu30    Cu   0.41049 0.17528 0.17175 1.000
Cu31    Cu   0.55869 0.16382 0.86637 1.000
Cu32    Cu   0.02366 0.13072 0.51156 1.000
O33     O    0.71891 0.78061 0.24425 1.000
O34     O    0.51308 0.46153 0.95558 1.000
O35     O    0.44792 0.99771 0.4842 1.000
O36     O    0.94581 0.54349 0.47635 1.000
O37     O    0.48958 0.0428 0.04955 1.000
O38     O    0.72195 0.18998 0.23235 1.000
O39     O    0.72553 0.79977 0.7989 1.000
O40     O    0.21418 0.76693 0.86749 1.000
O41     O    0.87488 0.47048 0.89823 1.000
O42     O    0.29596 0.67383 0.25611 1.000
O43     O    0.06067 0.93027 0.49931 1.000
O44     O    0.23016 0.32281 0.73334 1.000
O45     O    0.03637 0.00856 0.01137 1.000
O46     O    0.18082 0.25019 0.15159 1.000
O47     O    0.7904 0.19618 0.58345 1.000
O48     O    0.57473 0.51129 0.53085 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.227'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19519 0.30575 0.35917 1.000
Cu2     Cu   0.66572 0.61237 0.37242 1.000
Cu3     Cu   0.84326 0.62972 0.11526 1.000
Cu4     Cu   0.81324 0.34268 0.36933 1.000
Cu5     Cu   0.73409 0.39017 0.0868 1.000
Cu6     Cu   0.92599 0.13757 0.15597 1.000
Cu7     Cu   0.66782 0.06051 0.47533 1.000
Cu8     Cu   0.65292 0.9663 0.14825 1.000
Cu9     Cu   0.94765 0.80961 0.33553 1.000
Cu10    Cu   0.35638 0.87727 0.98258 1.000
Cu11    Cu   0.22896 0.8511 0.64985 1.000
Cu12    Cu   0.36443 0.48935 0.44265 1.000
Cu13    Cu   0.04712 0.62569 0.86783 1.000
Cu14    Cu   0.78923 0.31733 0.76088 1.000
Cu15    Cu   0.50679 0.34818 0.70046 1.000
Cu16    Cu   0.33915 0.84154 0.36623 1.000
Cu17    Cu   0.13961 0.80612 0.13582 1.000
Cu18    Cu   0.39278 0.4527 0.18516 1.000
Cu19    Cu   0.1315 0.62949 0.37409 1.000
Cu20    Cu   0.58769 0.68678 0.96137 1.000
Cu21    Cu   0.79173 0.6744 0.60842 1.000
Cu22    Cu   0.31342 0.51518 0.88 1.000
Cu23    Cu   0.0658 0.43175 0.63845 1.000
Cu24    Cu   0.38867 0.1063 0.66254 1.000
Cu25    Cu   0.14997 0.14966 0.8675 1.000
Cu26    Cu   0.55132 0.89884 0.64886 1.000
Cu27    Cu   0.88422 0.87792 0.91582 1.000
Cu28    Cu   0.5364 0.32203 0.39181 1.000
Cu29    Cu   0.04085 0.38798 0.04892 1.000
Cu30    Cu   0.41036 0.17576 0.17186 1.000
Cu31    Cu   0.55853 0.16405 0.8661 1.000
Cu32    Cu   0.02424 0.13005 0.51199 1.000
O33     O    0.71846 0.78075 0.24451 1.000
O34     O    0.51295 0.46097 0.95447 1.000
O35     O    0.44902 0.99756 0.48343 1.000
O36     O    0.94548 0.54356 0.47623 1.000
O37     O    0.49152 0.0439 0.04893 1.000
O38     O    0.72076 0.18912 0.23355 1.000
O39     O    0.72552 0.79967 0.7989 1.000
O40     O    0.21386 0.76598 0.8671 1.000
O41     O    0.87463 0.46952 0.89881 1.000
O42     O    0.29612 0.67447 0.25627 1.000
O43     O    0.06061 0.92831 0.50037 1.000
O44     O    0.2288 0.32372 0.73367 1.000
O45     O    0.03622 0.0098 0.0117 1.000
O46     O    0.18071 0.24887 0.15174 1.000
O47     O    0.79057 0.19672 0.58202 1.000
O48     O    0.57593 0.5109 0.53099 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.228'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19504 0.30601 0.3583 1.000
Cu2     Cu   0.66538 0.61237 0.37219 1.000
Cu3     Cu   0.84311 0.62926 0.11541 1.000
Cu4     Cu   0.81314 0.34247 0.36976 1.000
Cu5     Cu   0.73391 0.38996 0.08796 1.000
Cu6     Cu   0.92574 0.13798 0.15523 1.000
Cu7     Cu   0.6682 0.05992 0.47545 1.000
Cu8     Cu   0.65349 0.96607 0.14881 1.000
Cu9     Cu   0.94767 0.80846 0.33531 1.000
Cu10    Cu   0.3565 0.87854 0.98246 1.000
Cu11    Cu   0.22922 0.85196 0.65008 1.000
Cu12    Cu   0.36459 0.48957 0.44272 1.000
Cu13    Cu   0.04657 0.6259 0.86833 1.000
Cu14    Cu   0.79013 0.31612 0.76113 1.000
Cu15    Cu   0.50642 0.34793 0.7005 1.000
Cu16    Cu   0.33944 0.84181 0.36624 1.000
Cu17    Cu   0.1401 0.80592 0.13634 1.000
Cu18    Cu   0.39236 0.45246 0.18504 1.000
Cu19    Cu   0.13253 0.62928 0.37393 1.000
Cu20    Cu   0.58812 0.68747 0.96049 1.000
Cu21    Cu   0.79163 0.67441 0.60888 1.000
Cu22    Cu   0.31303 0.51585 0.88073 1.000
Cu23    Cu   0.06473 0.43246 0.63825 1.000
Cu24    Cu   0.38842 0.10597 0.6625 1.000
Cu25    Cu   0.14979 0.14952 0.86658 1.000
Cu26    Cu   0.55002 0.89728 0.64852 1.000
Cu27    Cu   0.88432 0.87858 0.91625 1.000
Cu28    Cu   0.53645 0.3231 0.39124 1.000
Cu29    Cu   0.04149 0.38835 0.04845 1.000
Cu30    Cu   0.41019 0.17629 0.17201 1.000
Cu31    Cu   0.55838 0.16426 0.86586 1.000
Cu32    Cu   0.02481 0.12941 0.51243 1.000
O33     O    0.71812 0.78086 0.24478 1.000
O34     O    0.51283 0.46044 0.95341 1.000
O35     O    0.4501 0.99735 0.48256 1.000
O36     O    0.94514 0.54362 0.47615 1.000
O37     O    0.49345 0.04489 0.04807 1.000
O38     O    0.71958 0.18828 0.23475 1.000
O39     O    0.72541 0.79954 0.7988 1.000
O40     O    0.21356 0.76497 0.86665 1.000
O41     O    0.87443 0.46857 0.89945 1.000
O42     O    0.29631 0.67506 0.25628 1.000
O43     O    0.0606 0.92624 0.50143 1.000
O44     O    0.22745 0.32459 0.73407 1.000
O45     O    0.03609 0.01098 0.012 1.000
O46     O    0.18061 0.24757 0.15186 1.000
O47     O    0.79085 0.19731 0.58058 1.000
O48     O    0.57709 0.51046 0.53122 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.229'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19488 0.30626 0.35744 1.000
Cu2     Cu   0.66504 0.61238 0.37193 1.000
Cu3     Cu   0.84297 0.62882 0.11557 1.000
Cu4     Cu   0.81307 0.34227 0.3702 1.000
Cu5     Cu   0.73372 0.38973 0.08913 1.000
Cu6     Cu   0.92549 0.1384 0.15448 1.000
Cu7     Cu   0.66857 0.05933 0.47556 1.000
Cu8     Cu   0.65409 0.96582 0.14939 1.000
Cu9     Cu   0.94766 0.80734 0.3351 1.000
Cu10    Cu   0.35664 0.87982 0.98232 1.000
Cu11    Cu   0.22946 0.85283 0.65033 1.000
Cu12    Cu   0.36473 0.48984 0.44283 1.000
Cu13    Cu   0.04601 0.62611 0.86885 1.000
Cu14    Cu   0.79105 0.3149 0.76138 1.000
Cu15    Cu   0.50605 0.34772 0.70052 1.000
Cu16    Cu   0.33974 0.84211 0.36629 1.000
Cu17    Cu   0.14058 0.80572 0.13684 1.000
Cu18    Cu   0.39194 0.45224 0.18489 1.000
Cu19    Cu   0.13353 0.62902 0.3738 1.000
Cu20    Cu   0.58854 0.68815 0.95959 1.000
Cu21    Cu   0.79155 0.67442 0.60938 1.000
Cu22    Cu   0.31264 0.51652 0.88145 1.000
Cu23    Cu   0.06367 0.43317 0.63802 1.000
Cu24    Cu   0.38813 0.10565 0.66246 1.000
Cu25    Cu   0.1496 0.14938 0.86565 1.000
Cu26    Cu   0.54874 0.89568 0.64821 1.000
Cu27    Cu   0.88442 0.87925 0.91669 1.000
Cu28    Cu   0.53652 0.32414 0.39066 1.000
Cu29    Cu   0.04213 0.38872 0.04797 1.000
Cu30    Cu   0.40997 0.17684 0.17219 1.000
Cu31    Cu   0.55824 0.16445 0.86564 1.000
Cu32    Cu   0.02537 0.12879 0.51288 1.000
O33     O    0.71789 0.78093 0.24506 1.000
O34     O    0.51274 0.45993 0.9524 1.000
O35     O    0.45117 0.99709 0.48159 1.000
O36     O    0.94479 0.54368 0.47611 1.000
O37     O    0.49537 0.04576 0.04699 1.000
O38     O    0.7184 0.18745 0.23594 1.000
O39     O    0.7252 0.79937 0.79863 1.000
O40     O    0.21329 0.76392 0.86614 1.000
O41     O    0.87428 0.46764 0.90015 1.000
O42     O    0.29652 0.67559 0.25614 1.000
O43     O    0.06064 0.92404 0.50247 1.000
O44     O    0.22613 0.32541 0.73453 1.000
O45     O    0.03597 0.01211 0.01228 1.000
O46     O    0.18052 0.24631 0.15198 1.000
O47     O    0.79125 0.19793 0.57915 1.000
O48     O    0.57819 0.50997 0.53155 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.230'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19471 0.30651 0.35658 1.000
Cu2     Cu   0.66469 0.6124 0.37165 1.000
Cu3     Cu   0.84284 0.6284 0.11573 1.000
Cu4     Cu   0.81302 0.34209 0.37065 1.000
Cu5     Cu   0.7335 0.38948 0.0903 1.000
Cu6     Cu   0.92523 0.1388 0.15374 1.000
Cu7     Cu   0.66894 0.05875 0.47565 1.000
Cu8     Cu   0.65472 0.96554 0.14999 1.000
Cu9     Cu   0.94762 0.80624 0.33491 1.000
Cu10    Cu   0.3568 0.88112 0.98217 1.000
Cu11    Cu   0.22968 0.85369 0.65057 1.000
Cu12    Cu   0.36485 0.49015 0.44298 1.000
Cu13    Cu   0.04543 0.62632 0.86937 1.000
Cu14    Cu   0.79197 0.31368 0.76163 1.000
Cu15    Cu   0.50569 0.34755 0.70052 1.000
Cu16    Cu   0.34007 0.84244 0.36635 1.000
Cu17    Cu   0.14105 0.80554 0.13733 1.000
Cu18    Cu   0.39153 0.45202 0.1847 1.000
Cu19    Cu   0.1345 0.62872 0.37368 1.000
Cu20    Cu   0.58898 0.68882 0.95868 1.000
Cu21    Cu   0.79148 0.67444 0.60989 1.000
Cu22    Cu   0.31223 0.5172 0.88218 1.000
Cu23    Cu   0.0626 0.43388 0.63777 1.000
Cu24    Cu   0.3878 0.10536 0.66242 1.000
Cu25    Cu   0.14941 0.14924 0.86472 1.000
Cu26    Cu   0.54748 0.89404 0.64794 1.000
Cu27    Cu   0.88453 0.87994 0.91712 1.000
Cu28    Cu   0.53663 0.32515 0.39007 1.000
Cu29    Cu   0.04277 0.38909 0.04748 1.000
Cu30    Cu   0.40971 0.17744 0.1724 1.000
Cu31    Cu   0.55811 0.16463 0.86545 1.000
Cu32    Cu   0.0259 0.12818 0.51334 1.000
O33     O    0.71776 0.78095 0.24536 1.000
O34     O    0.51267 0.45946 0.95146 1.000
O35     O    0.45221 0.99678 0.48053 1.000
O36     O    0.94444 0.54372 0.47611 1.000
O37     O    0.49726 0.04653 0.04568 1.000
O38     O    0.71725 0.18665 0.23712 1.000
O39     O    0.72488 0.79917 0.79838 1.000
O40     O    0.21305 0.76284 0.86559 1.000
O41     O    0.87417 0.46673 0.9009 1.000
O42     O    0.29676 0.67606 0.25584 1.000
O43     O    0.06073 0.92175 0.5035 1.000
O44     O    0.22482 0.32618 0.73506 1.000
O45     O    0.03587 0.01318 0.01254 1.000
O46     O    0.18044 0.24507 0.15208 1.000
O47     O    0.79176 0.19861 0.57772 1.000
O48     O    0.57925 0.50942 0.53196 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.231'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19452 0.30675 0.35573 1.000
Cu2     Cu   0.66433 0.61244 0.37135 1.000
Cu3     Cu   0.84272 0.628 0.11589 1.000
Cu4     Cu   0.813 0.34191 0.37111 1.000
Cu5     Cu   0.73327 0.38921 0.09146 1.000
Cu6     Cu   0.92496 0.13921 0.153 1.000
Cu7     Cu   0.66931 0.05817 0.47573 1.000
Cu8     Cu   0.65536 0.96524 0.1506 1.000
Cu9     Cu   0.94755 0.80518 0.33472 1.000
Cu10    Cu   0.35697 0.88243 0.982 1.000
Cu11    Cu   0.22988 0.85455 0.65083 1.000
Cu12    Cu   0.36495 0.4905 0.44318 1.000
Cu13    Cu   0.04484 0.62652 0.86989 1.000
Cu14    Cu   0.7929 0.31245 0.76187 1.000
Cu15    Cu   0.50532 0.34742 0.7005 1.000
Cu16    Cu   0.34043 0.84281 0.36644 1.000
Cu17    Cu   0.14151 0.80536 0.1378 1.000
Cu18    Cu   0.39113 0.45182 0.18448 1.000
Cu19    Cu   0.13545 0.62838 0.3736 1.000
Cu20    Cu   0.58942 0.68947 0.95774 1.000
Cu21    Cu   0.79142 0.67446 0.61042 1.000
Cu22    Cu   0.31182 0.51788 0.8829 1.000
Cu23    Cu   0.06155 0.43459 0.63749 1.000
Cu24    Cu   0.38743 0.10508 0.66238 1.000
Cu25    Cu   0.14922 0.14911 0.86379 1.000
Cu26    Cu   0.54624 0.89236 0.64769 1.000
Cu27    Cu   0.88465 0.88065 0.91756 1.000
Cu28    Cu   0.53676 0.32612 0.38946 1.000
Cu29    Cu   0.04341 0.38946 0.04699 1.000
Cu30    Cu   0.40942 0.17806 0.17263 1.000
Cu31    Cu   0.558 0.16478 0.86529 1.000
Cu32    Cu   0.02642 0.12759 0.51381 1.000
O33     O    0.71775 0.78093 0.24567 1.000
O34     O    0.51261 0.459 0.95056 1.000
O35     O    0.45324 0.99643 0.47938 1.000
O36     O    0.94409 0.54375 0.47615 1.000
O37     O    0.49912 0.04722 0.04419 1.000
O38     O    0.71611 0.18586 0.2383 1.000
O39     O    0.72447 0.79894 0.79806 1.000
O40     O    0.21286 0.76173 0.865 1.000
O41     O    0.8741 0.46584 0.90172 1.000
O42     O    0.29705 0.67648 0.25539 1.000
O43     O    0.06086 0.91937 0.50451 1.000
O44     O    0.22353 0.32691 0.73565 1.000
O45     O    0.0358 0.01418 0.01276 1.000
O46     O    0.18038 0.24386 0.15215 1.000
O47     O    0.79239 0.19933 0.57629 1.000
O48     O    0.58026 0.50883 0.53247 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.232'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19432 0.30699 0.35488 1.000
Cu2     Cu   0.66396 0.61249 0.37103 1.000
Cu3     Cu   0.8426 0.62762 0.11604 1.000
Cu4     Cu   0.81301 0.34176 0.37158 1.000
Cu5     Cu   0.73303 0.38891 0.09263 1.000
Cu6     Cu   0.92468 0.13962 0.15226 1.000
Cu7     Cu   0.66968 0.0576 0.4758 1.000
Cu8     Cu   0.65603 0.96492 0.15123 1.000
Cu9     Cu   0.94745 0.80413 0.33454 1.000
Cu10    Cu   0.35716 0.88376 0.98182 1.000
Cu11    Cu   0.23007 0.85541 0.65109 1.000
Cu12    Cu   0.36503 0.49091 0.44343 1.000
Cu13    Cu   0.04423 0.62672 0.87042 1.000
Cu14    Cu   0.79383 0.31121 0.76212 1.000
Cu15    Cu   0.50495 0.34733 0.70047 1.000
Cu16    Cu   0.34081 0.84321 0.36655 1.000
Cu17    Cu   0.14196 0.80519 0.13826 1.000
Cu18    Cu   0.39072 0.45163 0.18422 1.000
Cu19    Cu   0.13637 0.62799 0.37353 1.000
Cu20    Cu   0.58986 0.69012 0.95679 1.000
Cu21    Cu   0.79137 0.67448 0.61097 1.000
Cu22    Cu   0.3114 0.51857 0.88362 1.000
Cu23    Cu   0.06049 0.4353 0.63718 1.000
Cu24    Cu   0.38702 0.10481 0.66233 1.000
Cu25    Cu   0.14903 0.14898 0.86285 1.000
Cu26    Cu   0.54503 0.89064 0.64748 1.000
Cu27    Cu   0.88477 0.88138 0.91801 1.000
Cu28    Cu   0.53692 0.32705 0.38884 1.000
Cu29    Cu   0.04405 0.38984 0.0465 1.000
Cu30    Cu   0.4091 0.1787 0.17289 1.000
Cu31    Cu   0.5579 0.16491 0.86516 1.000
Cu32    Cu   0.02693 0.127 0.51429 1.000
O33     O    0.71784 0.78086 0.246 1.000
O34     O    0.51257 0.45858 0.94972 1.000
O35     O    0.45424 0.99605 0.47815 1.000
O36     O    0.94374 0.54377 0.47623 1.000
O37     O    0.50094 0.04783 0.04251 1.000
O38     O    0.715 0.1851 0.23947 1.000
O39     O    0.72397 0.79868 0.79766 1.000
O40     O    0.21273 0.7606 0.86438 1.000
O41     O    0.87408 0.46497 0.90259 1.000
O42     O    0.29737 0.67684 0.25478 1.000
O43     O    0.06102 0.91692 0.5055 1.000
O44     O    0.22226 0.3276 0.73631 1.000
O45     O    0.03575 0.0151 0.01293 1.000
O46     O    0.18031 0.24267 0.15221 1.000
O47     O    0.79313 0.20009 0.57487 1.000
O48     O    0.58122 0.50819 0.53306 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.233'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19412 0.30722 0.35405 1.000
Cu2     Cu   0.66359 0.61256 0.37068 1.000
Cu3     Cu   0.8425 0.62726 0.1162 1.000
Cu4     Cu   0.81304 0.34161 0.37206 1.000
Cu5     Cu   0.73277 0.3886 0.09379 1.000
Cu6     Cu   0.9244 0.14002 0.15153 1.000
Cu7     Cu   0.67004 0.05702 0.47586 1.000
Cu8     Cu   0.65672 0.96457 0.15187 1.000
Cu9     Cu   0.94731 0.80312 0.33438 1.000
Cu10    Cu   0.35735 0.8851 0.98161 1.000
Cu11    Cu   0.23024 0.85627 0.65136 1.000
Cu12    Cu   0.36508 0.49135 0.44372 1.000
Cu13    Cu   0.04359 0.62691 0.87096 1.000
Cu14    Cu   0.79478 0.30997 0.76236 1.000
Cu15    Cu   0.50458 0.34728 0.70042 1.000
Cu16    Cu   0.34122 0.84365 0.36668 1.000
Cu17    Cu   0.1424 0.80503 0.13871 1.000
Cu18    Cu   0.39033 0.45146 0.18393 1.000
Cu19    Cu   0.13725 0.62757 0.3735 1.000
Cu20    Cu   0.59031 0.69075 0.95583 1.000
Cu21    Cu   0.79134 0.6745 0.61155 1.000
Cu22    Cu   0.31096 0.51926 0.88434 1.000
Cu23    Cu   0.05945 0.436 0.63685 1.000
Cu24    Cu   0.38658 0.10456 0.66229 1.000
Cu25    Cu   0.14883 0.14885 0.8619 1.000
Cu26    Cu   0.54383 0.88888 0.64729 1.000
Cu27    Cu   0.88489 0.88211 0.91845 1.000
Cu28    Cu   0.53711 0.32794 0.38821 1.000
Cu29    Cu   0.04469 0.39021 0.04601 1.000
Cu30    Cu   0.40874 0.17937 0.17317 1.000
Cu31    Cu   0.55781 0.16503 0.86504 1.000
Cu32    Cu   0.02743 0.12642 0.51478 1.000
O33     O    0.71805 0.78075 0.24634 1.000
O34     O    0.51255 0.45819 0.94892 1.000
O35     O    0.45523 0.99564 0.47685 1.000
O36     O    0.94339 0.5438 0.47633 1.000
O37     O    0.50272 0.04838 0.04069 1.000
O38     O    0.71391 0.18435 0.24064 1.000
O39     O    0.72339 0.79841 0.7972 1.000
O40     O    0.21265 0.75946 0.86372 1.000
O41     O    0.8741 0.46412 0.90351 1.000
O42     O    0.29773 0.67715 0.25402 1.000
O43     O    0.06122 0.91441 0.50647 1.000
O44     O    0.221 0.32826 0.73703 1.000
O45     O    0.03572 0.01595 0.01306 1.000
O46     O    0.18026 0.24152 0.15224 1.000
O47     O    0.79399 0.2009 0.57345 1.000
O48     O    0.58214 0.50751 0.53374 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.234'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1939 0.30745 0.35322 1.000
Cu2     Cu   0.66321 0.61263 0.37032 1.000
Cu3     Cu   0.84241 0.62692 0.11635 1.000
Cu4     Cu   0.81311 0.34147 0.37255 1.000
Cu5     Cu   0.73249 0.38826 0.09496 1.000
Cu6     Cu   0.9241 0.14043 0.15079 1.000
Cu7     Cu   0.6704 0.05645 0.47591 1.000
Cu8     Cu   0.65743 0.96421 0.15252 1.000
Cu9     Cu   0.94715 0.80213 0.33423 1.000
Cu10    Cu   0.35756 0.88646 0.9814 1.000
Cu11    Cu   0.23039 0.85713 0.65164 1.000
Cu12    Cu   0.36512 0.49184 0.44406 1.000
Cu13    Cu   0.04294 0.6271 0.8715 1.000
Cu14    Cu   0.79573 0.30872 0.7626 1.000
Cu15    Cu   0.50421 0.34727 0.70036 1.000
Cu16    Cu   0.34165 0.84411 0.36683 1.000
Cu17    Cu   0.14284 0.80487 0.13913 1.000
Cu18    Cu   0.38993 0.4513 0.1836 1.000
Cu19    Cu   0.13811 0.6271 0.37348 1.000
Cu20    Cu   0.59077 0.69137 0.95484 1.000
Cu21    Cu   0.79131 0.67453 0.61214 1.000
Cu22    Cu   0.31053 0.51996 0.88506 1.000
Cu23    Cu   0.05841 0.4367 0.6365 1.000
Cu24    Cu   0.3861 0.10433 0.66224 1.000
Cu25    Cu   0.14863 0.14872 0.86096 1.000
Cu26    Cu   0.54265 0.88708 0.64713 1.000
Cu27    Cu   0.88502 0.88286 0.91889 1.000
Cu28    Cu   0.53733 0.32879 0.38756 1.000
Cu29    Cu   0.04533 0.39057 0.04551 1.000
Cu30    Cu   0.40836 0.18005 0.17346 1.000
Cu31    Cu   0.55773 0.16513 0.86495 1.000
Cu32    Cu   0.02791 0.12584 0.51528 1.000
O33     O    0.71837 0.78058 0.24669 1.000
O34     O    0.51254 0.45782 0.94817 1.000
O35     O    0.45619 0.9952 0.47549 1.000
O36     O    0.94303 0.54382 0.47646 1.000
O37     O    0.50444 0.04886 0.03875 1.000
O38     O    0.71285 0.18363 0.2418 1.000
O39     O    0.72274 0.79811 0.79668 1.000
O40     O    0.21264 0.75831 0.86304 1.000
O41     O    0.87416 0.46329 0.90449 1.000
O42     O    0.29813 0.67742 0.25311 1.000
O43     O    0.06144 0.91186 0.50743 1.000
O44     O    0.21976 0.32888 0.73781 1.000
O45     O    0.03572 0.01671 0.01315 1.000
O46     O    0.18021 0.2404 0.15224 1.000
O47     O    0.79496 0.20173 0.57205 1.000
O48     O    0.583 0.50679 0.53449 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.235'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19367 0.30768 0.35239 1.000
Cu2     Cu   0.66282 0.61272 0.36994 1.000
Cu3     Cu   0.84232 0.62661 0.1165 1.000
Cu4     Cu   0.8132 0.34135 0.37304 1.000
Cu5     Cu   0.73219 0.3879 0.09612 1.000
Cu6     Cu   0.9238 0.14084 0.15007 1.000
Cu7     Cu   0.67075 0.05588 0.47595 1.000
Cu8     Cu   0.65815 0.96383 0.15319 1.000
Cu9     Cu   0.94696 0.80116 0.33409 1.000
Cu10    Cu   0.35778 0.88782 0.98116 1.000
Cu11    Cu   0.23053 0.85799 0.65192 1.000
Cu12    Cu   0.36514 0.49238 0.44444 1.000
Cu13    Cu   0.04227 0.62728 0.87205 1.000
Cu14    Cu   0.79669 0.30747 0.76283 1.000
Cu15    Cu   0.50384 0.3473 0.70028 1.000
Cu16    Cu   0.34211 0.8446 0.367 1.000
Cu17    Cu   0.14326 0.80473 0.13955 1.000
Cu18    Cu   0.38954 0.45115 0.18324 1.000
Cu19    Cu   0.13893 0.6266 0.37349 1.000
Cu20    Cu   0.59123 0.69198 0.95384 1.000
Cu21    Cu   0.7913 0.67455 0.61275 1.000
Cu22    Cu   0.31008 0.52066 0.88578 1.000
Cu23    Cu   0.05738 0.4374 0.63612 1.000
Cu24    Cu   0.38559 0.1041 0.66218 1.000
Cu25    Cu   0.14842 0.1486 0.86001 1.000
Cu26    Cu   0.54149 0.88524 0.64699 1.000
Cu27    Cu   0.88515 0.88363 0.91934 1.000
Cu28    Cu   0.53758 0.32961 0.38691 1.000
Cu29    Cu   0.04598 0.39093 0.04502 1.000
Cu30    Cu   0.40795 0.18074 0.17376 1.000
Cu31    Cu   0.55767 0.16522 0.86487 1.000
Cu32    Cu   0.02839 0.12526 0.51579 1.000
O33     O    0.7188 0.78036 0.24706 1.000
O34     O    0.51255 0.45749 0.94747 1.000
O35     O    0.45713 0.99474 0.47409 1.000
O36     O    0.94267 0.54384 0.47662 1.000
O37     O    0.5061 0.04928 0.03672 1.000
O38     O    0.71181 0.18293 0.24294 1.000
O39     O    0.72202 0.79781 0.7961 1.000
O40     O    0.2127 0.75715 0.86234 1.000
O41     O    0.87426 0.46249 0.90552 1.000
O42     O    0.29857 0.67764 0.25205 1.000
O43     O    0.06168 0.90928 0.50835 1.000
O44     O    0.21853 0.32947 0.73864 1.000
O45     O    0.03575 0.01739 0.01318 1.000
O46     O    0.18017 0.23931 0.15221 1.000
O47     O    0.79604 0.2026 0.57065 1.000
O48     O    0.58382 0.50603 0.53532 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.236'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19343 0.30791 0.35158 1.000
Cu2     Cu   0.66242 0.61281 0.36954 1.000
Cu3     Cu   0.84225 0.62631 0.11665 1.000
Cu4     Cu   0.81332 0.34124 0.37354 1.000
Cu5     Cu   0.73188 0.38753 0.09729 1.000
Cu6     Cu   0.92348 0.14125 0.14935 1.000
Cu7     Cu   0.67111 0.05531 0.47599 1.000
Cu8     Cu   0.65889 0.96344 0.15386 1.000
Cu9     Cu   0.94674 0.80022 0.33397 1.000
Cu10    Cu   0.35801 0.8892 0.9809 1.000
Cu11    Cu   0.23065 0.85884 0.65222 1.000
Cu12    Cu   0.36513 0.49295 0.44487 1.000
Cu13    Cu   0.04157 0.62746 0.87261 1.000
Cu14    Cu   0.79766 0.30622 0.76306 1.000
Cu15    Cu   0.50348 0.34738 0.70018 1.000
Cu16    Cu   0.34258 0.84511 0.36718 1.000
Cu17    Cu   0.14368 0.80459 0.13994 1.000
Cu18    Cu   0.38916 0.45102 0.18284 1.000
Cu19    Cu   0.13972 0.62605 0.37353 1.000
Cu20    Cu   0.59169 0.69257 0.95282 1.000
Cu21    Cu   0.7913 0.67458 0.61338 1.000
Cu22    Cu   0.30963 0.52138 0.8865 1.000
Cu23    Cu   0.05635 0.43809 0.63572 1.000
Cu24    Cu   0.38505 0.10389 0.66212 1.000
Cu25    Cu   0.14821 0.14849 0.85906 1.000
Cu26    Cu   0.54034 0.88338 0.64688 1.000
Cu27    Cu   0.88527 0.8844 0.91977 1.000
Cu28    Cu   0.53786 0.33039 0.38623 1.000
Cu29    Cu   0.04663 0.39129 0.04452 1.000
Cu30    Cu   0.40752 0.18143 0.17407 1.000
Cu31    Cu   0.55763 0.16529 0.86481 1.000
Cu32    Cu   0.02885 0.12468 0.5163 1.000
O33     O    0.71934 0.78009 0.24744 1.000
O34     O    0.51257 0.45718 0.94682 1.000
O35     O    0.45806 0.99426 0.47265 1.000
O36     O    0.94231 0.54387 0.4768 1.000
O37     O    0.50769 0.04964 0.03463 1.000
O38     O    0.71081 0.18226 0.24408 1.000
O39     O    0.72124 0.7975 0.79548 1.000
O40     O    0.21284 0.756 0.86163 1.000
O41     O    0.8744 0.4617 0.9066 1.000
O42     O    0.29906 0.67782 0.25086 1.000
O43     O    0.06194 0.90668 0.50925 1.000
O44     O    0.21731 0.33003 0.73953 1.000
O45     O    0.03581 0.01798 0.01315 1.000
O46     O    0.18013 0.23826 0.15215 1.000
O47     O    0.79722 0.2035 0.56927 1.000
O48     O    0.58459 0.50523 0.53621 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.237'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19318 0.30814 0.35079 1.000
Cu2     Cu   0.66201 0.61291 0.36913 1.000
Cu3     Cu   0.84218 0.62603 0.1168 1.000
Cu4     Cu   0.81346 0.34115 0.37405 1.000
Cu5     Cu   0.73155 0.38713 0.09845 1.000
Cu6     Cu   0.92315 0.14166 0.14864 1.000
Cu7     Cu   0.67147 0.05474 0.47602 1.000
Cu8     Cu   0.65964 0.96303 0.15454 1.000
Cu9     Cu   0.94649 0.7993 0.33386 1.000
Cu10    Cu   0.35824 0.89058 0.98063 1.000
Cu11    Cu   0.23075 0.85969 0.65252 1.000
Cu12    Cu   0.36511 0.49357 0.44535 1.000
Cu13    Cu   0.04086 0.62763 0.87317 1.000
Cu14    Cu   0.79863 0.30496 0.76329 1.000
Cu15    Cu   0.50311 0.34749 0.70006 1.000
Cu16    Cu   0.34308 0.84564 0.36738 1.000
Cu17    Cu   0.14408 0.80446 0.14031 1.000
Cu18    Cu   0.38877 0.45091 0.18241 1.000
Cu19    Cu   0.14048 0.62547 0.37358 1.000
Cu20    Cu   0.59216 0.69315 0.95179 1.000
Cu21    Cu   0.79131 0.67461 0.61403 1.000
Cu22    Cu   0.30917 0.5221 0.88721 1.000
Cu23    Cu   0.05534 0.43878 0.63531 1.000
Cu24    Cu   0.38448 0.10368 0.66205 1.000
Cu25    Cu   0.148 0.14837 0.8581 1.000
Cu26    Cu   0.53922 0.88148 0.64679 1.000
Cu27    Cu   0.88539 0.88518 0.92021 1.000
Cu28    Cu   0.53816 0.33113 0.38555 1.000
Cu29    Cu   0.04728 0.39165 0.04402 1.000
Cu30    Cu   0.40707 0.18213 0.17438 1.000
Cu31    Cu   0.5576 0.16535 0.86476 1.000
Cu32    Cu   0.0293 0.12409 0.51683 1.000
O33     O    0.71999 0.77978 0.24783 1.000
O34     O    0.5126 0.4569 0.94621 1.000
O35     O    0.45896 0.99378 0.47119 1.000
O36     O    0.94195 0.5439 0.47699 1.000
O37     O    0.50921 0.04994 0.03251 1.000
O38     O    0.70984 0.18161 0.2452 1.000
O39     O    0.72041 0.79719 0.7948 1.000
O40     O    0.21306 0.75485 0.86091 1.000
O41     O    0.87457 0.46095 0.90773 1.000
O42     O    0.29958 0.67796 0.24955 1.000
O43     O    0.06222 0.90407 0.51012 1.000
O44     O    0.21611 0.33056 0.74046 1.000
O45     O    0.0359 0.01847 0.01306 1.000
O46     O    0.18009 0.23724 0.15206 1.000
O47     O    0.79851 0.20441 0.56791 1.000
O48     O    0.58532 0.50441 0.53717 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.238'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19292 0.30836 0.35 1.000
Cu2     Cu   0.66159 0.61301 0.36872 1.000
Cu3     Cu   0.84213 0.62578 0.11695 1.000
Cu4     Cu   0.81364 0.34106 0.37456 1.000
Cu5     Cu   0.7312 0.38671 0.09961 1.000
Cu6     Cu   0.9228 0.14208 0.14794 1.000
Cu7     Cu   0.67182 0.05418 0.47606 1.000
Cu8     Cu   0.6604 0.96261 0.15522 1.000
Cu9     Cu   0.94621 0.79841 0.33376 1.000
Cu10    Cu   0.35848 0.89197 0.98033 1.000
Cu11    Cu   0.23084 0.86053 0.65283 1.000
Cu12    Cu   0.36508 0.49422 0.44587 1.000
Cu13    Cu   0.04013 0.6278 0.87373 1.000
Cu14    Cu   0.79961 0.3037 0.76352 1.000
Cu15    Cu   0.50274 0.34765 0.69993 1.000
Cu16    Cu   0.3436 0.84618 0.36759 1.000
Cu17    Cu   0.14448 0.80434 0.14067 1.000
Cu18    Cu   0.38839 0.45082 0.18195 1.000
Cu19    Cu   0.1412 0.62486 0.37366 1.000
Cu20    Cu   0.59262 0.69371 0.95074 1.000
Cu21    Cu   0.79134 0.67463 0.61469 1.000
Cu22    Cu   0.30871 0.52282 0.88793 1.000
Cu23    Cu   0.05434 0.43946 0.63487 1.000
Cu24    Cu   0.38388 0.10348 0.66197 1.000
Cu25    Cu   0.14778 0.14826 0.85715 1.000
Cu26    Cu   0.53811 0.87956 0.64672 1.000
Cu27    Cu   0.88551 0.88597 0.92064 1.000
Cu28    Cu   0.5385 0.33183 0.38486 1.000
Cu29    Cu   0.04793 0.39199 0.04353 1.000
Cu30    Cu   0.40661 0.18282 0.17469 1.000
Cu31    Cu   0.55759 0.16541 0.86471 1.000
Cu32    Cu   0.02974 0.12349 0.51736 1.000
O33     O    0.72076 0.77941 0.24822 1.000
O34     O    0.51264 0.45666 0.94565 1.000
O35     O    0.45985 0.9933 0.46972 1.000
O36     O    0.94158 0.54394 0.47721 1.000
O37     O    0.51066 0.05018 0.0304 1.000
O38     O    0.7089 0.18098 0.24631 1.000
O39     O    0.71953 0.79688 0.79408 1.000
O40     O    0.21335 0.75371 0.86019 1.000
O41     O    0.87476 0.46021 0.9089 1.000
O42     O    0.30013 0.67808 0.24813 1.000
O43     O    0.06249 0.90148 0.51096 1.000
O44     O    0.21491 0.33107 0.74143 1.000
O45     O    0.03603 0.01887 0.01291 1.000
O46     O    0.18006 0.23625 0.15193 1.000
O47     O    0.7999 0.20533 0.56657 1.000
O48     O    0.58599 0.50356 0.53816 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.239'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19265 0.30859 0.34923 1.000
Cu2     Cu   0.66116 0.61312 0.36829 1.000
Cu3     Cu   0.84208 0.62554 0.11709 1.000
Cu4     Cu   0.81384 0.34099 0.37507 1.000
Cu5     Cu   0.73084 0.38627 0.10077 1.000
Cu6     Cu   0.92244 0.1425 0.14725 1.000
Cu7     Cu   0.67218 0.05363 0.47609 1.000
Cu8     Cu   0.66116 0.96219 0.15591 1.000
Cu9     Cu   0.94591 0.79755 0.33368 1.000
Cu10    Cu   0.35873 0.89336 0.98002 1.000
Cu11    Cu   0.23091 0.86136 0.65315 1.000
Cu12    Cu   0.36503 0.49491 0.44643 1.000
Cu13    Cu   0.03937 0.62796 0.8743 1.000
Cu14    Cu   0.80059 0.30244 0.76374 1.000
Cu15    Cu   0.50237 0.34785 0.69978 1.000
Cu16    Cu   0.34414 0.84674 0.3678 1.000
Cu17    Cu   0.14487 0.80423 0.141 1.000
Cu18    Cu   0.38802 0.45075 0.18146 1.000
Cu19    Cu   0.14189 0.62421 0.37376 1.000
Cu20    Cu   0.59309 0.69426 0.94968 1.000
Cu21    Cu   0.79137 0.67466 0.61536 1.000
Cu22    Cu   0.30825 0.52355 0.88864 1.000
Cu23    Cu   0.05336 0.44013 0.63442 1.000
Cu24    Cu   0.38326 0.1033 0.66188 1.000
Cu25    Cu   0.14755 0.14815 0.85619 1.000
Cu26    Cu   0.53702 0.87761 0.64667 1.000
Cu27    Cu   0.88562 0.88677 0.92107 1.000
Cu28    Cu   0.53886 0.33249 0.38415 1.000
Cu29    Cu   0.04858 0.39233 0.04304 1.000
Cu30    Cu   0.40613 0.18351 0.175 1.000
Cu31    Cu   0.55759 0.16546 0.86467 1.000
Cu32    Cu   0.03017 0.12289 0.5179 1.000
O33     O    0.72163 0.779 0.24863 1.000
O34     O    0.51268 0.45644 0.94513 1.000
O35     O    0.46073 0.99282 0.46826 1.000
O36     O    0.9412 0.544 0.47743 1.000
O37     O    0.51202 0.05035 0.02833 1.000
O38     O    0.70799 0.18038 0.24739 1.000
O39     O    0.71862 0.79658 0.79332 1.000
O40     O    0.21373 0.75259 0.85946 1.000
O41     O    0.87499 0.45951 0.91011 1.000
O42     O    0.30072 0.67817 0.24661 1.000
O43     O    0.06277 0.8989 0.51175 1.000
O44     O    0.21373 0.33157 0.74245 1.000
O45     O    0.03619 0.01917 0.0127 1.000
O46     O    0.18002 0.23531 0.15177 1.000
O47     O    0.80138 0.20625 0.56526 1.000
O48     O    0.58663 0.50269 0.5392 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.240'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19237 0.30882 0.34848 1.000
Cu2     Cu   0.66072 0.61323 0.36787 1.000
Cu3     Cu   0.84204 0.62532 0.11722 1.000
Cu4     Cu   0.81407 0.34094 0.37559 1.000
Cu5     Cu   0.73046 0.38581 0.10192 1.000
Cu6     Cu   0.92207 0.14292 0.14657 1.000
Cu7     Cu   0.67253 0.05308 0.47612 1.000
Cu8     Cu   0.66192 0.96175 0.15659 1.000
Cu9     Cu   0.94558 0.79672 0.33362 1.000
Cu10    Cu   0.35898 0.89475 0.97968 1.000
Cu11    Cu   0.23097 0.86219 0.65348 1.000
Cu12    Cu   0.36496 0.49563 0.44704 1.000
Cu13    Cu   0.0386 0.62811 0.87487 1.000
Cu14    Cu   0.80158 0.30118 0.76396 1.000
Cu15    Cu   0.502 0.34808 0.69962 1.000
Cu16    Cu   0.34468 0.8473 0.36802 1.000
Cu17    Cu   0.14524 0.80413 0.14132 1.000
Cu18    Cu   0.38765 0.4507 0.18094 1.000
Cu19    Cu   0.14255 0.62353 0.37388 1.000
Cu20    Cu   0.59356 0.69478 0.94861 1.000
Cu21    Cu   0.79142 0.67468 0.61605 1.000
Cu22    Cu   0.30779 0.52429 0.88935 1.000
Cu23    Cu   0.0524 0.44079 0.63395 1.000
Cu24    Cu   0.38261 0.10312 0.66178 1.000
Cu25    Cu   0.14732 0.14805 0.85524 1.000
Cu26    Cu   0.53595 0.87565 0.64664 1.000
Cu27    Cu   0.88572 0.88757 0.92148 1.000
Cu28    Cu   0.53924 0.33312 0.38344 1.000
Cu29    Cu   0.04924 0.39266 0.04255 1.000
Cu30    Cu   0.40565 0.18419 0.17531 1.000
Cu31    Cu   0.55762 0.1655 0.86463 1.000
Cu32    Cu   0.03059 0.12228 0.51845 1.000
O33     O    0.72261 0.77855 0.24904 1.000
O34     O    0.51273 0.45626 0.94465 1.000
O35     O    0.4616 0.99236 0.46681 1.000
O36     O    0.94081 0.54406 0.47766 1.000
O37     O    0.5133 0.05044 0.02633 1.000
O38     O    0.70712 0.17981 0.24846 1.000
O39     O    0.71768 0.7963 0.79253 1.000
O40     O    0.21418 0.75149 0.85874 1.000
O41     O    0.87524 0.45883 0.91136 1.000
O42     O    0.30133 0.67825 0.24501 1.000
O43     O    0.06304 0.89635 0.5125 1.000
O44     O    0.21256 0.33204 0.7435 1.000
O45     O    0.03639 0.01937 0.01243 1.000
O46     O    0.17999 0.2344 0.15157 1.000
O47     O    0.80295 0.20716 0.56398 1.000
O48     O    0.58721 0.50181 0.54027 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.241'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19208 0.30905 0.34775 1.000
Cu2     Cu   0.66027 0.61333 0.36744 1.000
Cu3     Cu   0.84201 0.62512 0.11735 1.000
Cu4     Cu   0.81433 0.3409 0.37611 1.000
Cu5     Cu   0.73006 0.38533 0.10306 1.000
Cu6     Cu   0.92169 0.14335 0.1459 1.000
Cu7     Cu   0.67289 0.05254 0.47616 1.000
Cu8     Cu   0.66269 0.96131 0.15728 1.000
Cu9     Cu   0.94523 0.79591 0.33357 1.000
Cu10    Cu   0.35923 0.89614 0.97933 1.000
Cu11    Cu   0.23101 0.863 0.65381 1.000
Cu12    Cu   0.36489 0.49639 0.44768 1.000
Cu13    Cu   0.03781 0.62827 0.87544 1.000
Cu14    Cu   0.80257 0.29992 0.76417 1.000
Cu15    Cu   0.50164 0.34836 0.69945 1.000
Cu16    Cu   0.34524 0.84786 0.36823 1.000
Cu17    Cu   0.14561 0.80404 0.14161 1.000
Cu18    Cu   0.38729 0.45067 0.1804 1.000
Cu19    Cu   0.14318 0.62283 0.37401 1.000
Cu20    Cu   0.59402 0.69529 0.94754 1.000
Cu21    Cu   0.79148 0.67469 0.61674 1.000
Cu22    Cu   0.30732 0.52503 0.89005 1.000
Cu23    Cu   0.05146 0.44144 0.63347 1.000
Cu24    Cu   0.38195 0.10295 0.66167 1.000
Cu25    Cu   0.14709 0.14794 0.85429 1.000
Cu26    Cu   0.5349 0.87368 0.64662 1.000
Cu27    Cu   0.88581 0.88837 0.92189 1.000
Cu28    Cu   0.53965 0.33371 0.38271 1.000
Cu29    Cu   0.0499 0.39297 0.04207 1.000
Cu30    Cu   0.40516 0.18485 0.17561 1.000
Cu31    Cu   0.55767 0.16555 0.86458 1.000
Cu32    Cu   0.031 0.12166 0.519 1.000
O33     O    0.72369 0.77806 0.24945 1.000
O34     O    0.51278 0.4561 0.94422 1.000
O35     O    0.46247 0.99191 0.4654 1.000
O36     O    0.94041 0.54414 0.47789 1.000
O37     O    0.51449 0.05043 0.02444 1.000
O38     O    0.70628 0.17927 0.2495 1.000
O39     O    0.71673 0.79604 0.79171 1.000
O40     O    0.21472 0.7504 0.85802 1.000
O41     O    0.87551 0.45818 0.91264 1.000
O42     O    0.30196 0.6783 0.24334 1.000
O43     O    0.0633 0.89383 0.5132 1.000
O44     O    0.2114 0.33251 0.74457 1.000
O45     O    0.03663 0.01947 0.0121 1.000
O46     O    0.17995 0.23353 0.15134 1.000
O47     O    0.80459 0.20804 0.56274 1.000
O48     O    0.58775 0.50093 0.54136 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.242'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19178 0.30928 0.34703 1.000
Cu2     Cu   0.6598 0.61344 0.36702 1.000
Cu3     Cu   0.84199 0.62494 0.11748 1.000
Cu4     Cu   0.81461 0.34088 0.37662 1.000
Cu5     Cu   0.72965 0.38484 0.1042 1.000
Cu6     Cu   0.92129 0.14377 0.14525 1.000
Cu7     Cu   0.67325 0.05201 0.47619 1.000
Cu8     Cu   0.66345 0.96087 0.15796 1.000
Cu9     Cu   0.94486 0.79513 0.33354 1.000
Cu10    Cu   0.35948 0.89752 0.97895 1.000
Cu11    Cu   0.23104 0.8638 0.65416 1.000
Cu12    Cu   0.3648 0.49717 0.44837 1.000
Cu13    Cu   0.03701 0.62841 0.87601 1.000
Cu14    Cu   0.80356 0.29867 0.76439 1.000
Cu15    Cu   0.50128 0.34867 0.69926 1.000
Cu16    Cu   0.34581 0.84842 0.36845 1.000
Cu17    Cu   0.14596 0.80396 0.14188 1.000
Cu18    Cu   0.38693 0.45067 0.17982 1.000
Cu19    Cu   0.14378 0.6221 0.37415 1.000
Cu20    Cu   0.59448 0.69577 0.94645 1.000
Cu21    Cu   0.79155 0.67471 0.61744 1.000
Cu22    Cu   0.30686 0.52577 0.89075 1.000
Cu23    Cu   0.05054 0.44207 0.63298 1.000
Cu24    Cu   0.38126 0.10278 0.66155 1.000
Cu25    Cu   0.14685 0.14784 0.85334 1.000
Cu26    Cu   0.53386 0.87169 0.64662 1.000
Cu27    Cu   0.8859 0.88916 0.92229 1.000
Cu28    Cu   0.54008 0.33426 0.38198 1.000
Cu29    Cu   0.05057 0.39328 0.0416 1.000
Cu30    Cu   0.40466 0.1855 0.1759 1.000
Cu31    Cu   0.55773 0.16561 0.86451 1.000
Cu32    Cu   0.0314 0.12103 0.51956 1.000
O33     O    0.72488 0.77753 0.24985 1.000
O34     O    0.51283 0.45598 0.94382 1.000
O35     O    0.46333 0.9915 0.46403 1.000
O36     O    0.94 0.54425 0.47811 1.000
O37     O    0.51559 0.05033 0.02268 1.000
O38     O    0.70548 0.17876 0.25052 1.000
O39     O    0.71576 0.7958 0.79085 1.000
O40     O    0.21532 0.74934 0.85732 1.000
O41     O    0.87579 0.45756 0.91394 1.000
O42     O    0.3026 0.67835 0.24162 1.000
O43     O    0.06355 0.89137 0.51384 1.000
O44     O    0.21025 0.33297 0.74567 1.000
O45     O    0.0369 0.01949 0.0117 1.000
O46     O    0.17991 0.2327 0.15107 1.000
O47     O    0.80632 0.2089 0.56154 1.000
O48     O    0.58824 0.50004 0.54246 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.243'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19148 0.30952 0.34634 1.000
Cu2     Cu   0.65933 0.61353 0.3666 1.000
Cu3     Cu   0.84198 0.62478 0.1176 1.000
Cu4     Cu   0.81492 0.34087 0.37714 1.000
Cu5     Cu   0.72923 0.38433 0.10533 1.000
Cu6     Cu   0.92089 0.1442 0.1446 1.000
Cu7     Cu   0.67361 0.0515 0.47623 1.000
Cu8     Cu   0.66421 0.96043 0.15863 1.000
Cu9     Cu   0.94447 0.79437 0.33352 1.000
Cu10    Cu   0.35974 0.8989 0.97856 1.000
Cu11    Cu   0.23106 0.86458 0.65451 1.000
Cu12    Cu   0.36471 0.49797 0.44909 1.000
Cu13    Cu   0.03619 0.62856 0.87658 1.000
Cu14    Cu   0.80455 0.29743 0.76459 1.000
Cu15    Cu   0.50092 0.34902 0.69907 1.000
Cu16    Cu   0.34639 0.84897 0.36866 1.000
Cu17    Cu   0.1463 0.8039 0.14213 1.000
Cu18    Cu   0.38658 0.45069 0.17923 1.000
Cu19    Cu   0.14434 0.62135 0.37431 1.000
Cu20    Cu   0.59493 0.69624 0.94537 1.000
Cu21    Cu   0.79164 0.67472 0.61815 1.000
Cu22    Cu   0.3064 0.52652 0.89145 1.000
Cu23    Cu   0.04965 0.44269 0.63249 1.000
Cu24    Cu   0.38056 0.10263 0.66142 1.000
Cu25    Cu   0.14661 0.14774 0.8524 1.000
Cu26    Cu   0.53285 0.8697 0.64662 1.000
Cu27    Cu   0.88597 0.88996 0.92268 1.000
Cu28    Cu   0.54053 0.33478 0.38125 1.000
Cu29    Cu   0.05123 0.39357 0.04113 1.000
Cu30    Cu   0.40417 0.18612 0.17618 1.000
Cu31    Cu   0.55782 0.16567 0.86443 1.000
Cu32    Cu   0.03178 0.12038 0.52012 1.000
O33     O    0.72615 0.77698 0.25026 1.000
O34     O    0.51287 0.45589 0.94347 1.000
O35     O    0.4642 0.99112 0.46272 1.000
O36     O    0.93958 0.54437 0.47833 1.000
O37     O    0.5166 0.05012 0.02109 1.000
O38     O    0.70471 0.17827 0.2515 1.000
O39     O    0.71478 0.7956 0.78998 1.000
O40     O    0.21599 0.74831 0.85663 1.000
O41     O    0.87609 0.45697 0.91527 1.000
O42     O    0.30325 0.67839 0.23986 1.000
O43     O    0.06377 0.88896 0.51443 1.000
O44     O    0.20911 0.33343 0.74678 1.000
O45     O    0.0372 0.01941 0.01126 1.000
O46     O    0.17987 0.23192 0.15076 1.000
O47     O    0.80812 0.20971 0.5604 1.000
O48     O    0.58869 0.49916 0.54356 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.244'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19117 0.30976 0.34567 1.000
Cu2     Cu   0.65884 0.61362 0.36619 1.000
Cu3     Cu   0.84197 0.62463 0.1177 1.000
Cu4     Cu   0.81526 0.34088 0.37764 1.000
Cu5     Cu   0.72879 0.38381 0.10645 1.000
Cu6     Cu   0.92047 0.14462 0.14397 1.000
Cu7     Cu   0.67397 0.05099 0.47628 1.000
Cu8     Cu   0.66496 0.95998 0.15929 1.000
Cu9     Cu   0.94406 0.79365 0.33353 1.000
Cu10    Cu   0.35999 0.90026 0.97815 1.000
Cu11    Cu   0.23106 0.86535 0.65488 1.000
Cu12    Cu   0.36461 0.49879 0.44985 1.000
Cu13    Cu   0.03536 0.6287 0.87715 1.000
Cu14    Cu   0.80554 0.29619 0.7648 1.000
Cu15    Cu   0.50056 0.34941 0.69886 1.000
Cu16    Cu   0.34696 0.8495 0.36886 1.000
Cu17    Cu   0.14664 0.80384 0.14236 1.000
Cu18    Cu   0.38623 0.45074 0.17861 1.000
Cu19    Cu   0.14487 0.62058 0.37448 1.000
Cu20    Cu   0.59538 0.69668 0.94428 1.000
Cu21    Cu   0.79174 0.67472 0.61886 1.000
Cu22    Cu   0.30594 0.52727 0.89213 1.000
Cu23    Cu   0.04878 0.44329 0.63198 1.000
Cu24    Cu   0.37985 0.10248 0.66128 1.000
Cu25    Cu   0.14636 0.14764 0.85146 1.000
Cu26    Cu   0.53186 0.8677 0.64664 1.000
Cu27    Cu   0.88603 0.89075 0.92305 1.000
Cu28    Cu   0.54101 0.33526 0.3805 1.000
Cu29    Cu   0.0519 0.39385 0.04068 1.000
Cu30    Cu   0.40367 0.18673 0.17645 1.000
Cu31    Cu   0.55793 0.16575 0.86433 1.000
Cu32    Cu   0.03216 0.11973 0.52068 1.000
O33     O    0.72752 0.7764 0.25065 1.000
O34     O    0.51292 0.45582 0.94315 1.000
O35     O    0.46508 0.99079 0.46148 1.000
O36     O    0.93913 0.54451 0.47854 1.000
O37     O    0.51753 0.04979 0.01968 1.000
O38     O    0.70397 0.17781 0.25245 1.000
O39     O    0.71381 0.79544 0.78908 1.000
O40     O    0.21673 0.7473 0.85596 1.000
O41     O    0.87639 0.45641 0.91661 1.000
O42     O    0.30391 0.67842 0.23807 1.000
O43     O    0.06397 0.8866 0.51496 1.000
O44     O    0.20798 0.33389 0.7479 1.000
O45     O    0.03754 0.01924 0.01076 1.000
O46     O    0.17982 0.23118 0.15042 1.000
O47     O    0.80997 0.21046 0.55931 1.000
O48     O    0.58909 0.49829 0.54465 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.245'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19085 0.31 0.34502 1.000
Cu2     Cu   0.65834 0.61371 0.3658 1.000
Cu3     Cu   0.84198 0.6245 0.1178 1.000
Cu4     Cu   0.81562 0.34092 0.37814 1.000
Cu5     Cu   0.72833 0.38328 0.10755 1.000
Cu6     Cu   0.92005 0.14505 0.14335 1.000
Cu7     Cu   0.67433 0.0505 0.47633 1.000
Cu8     Cu   0.66571 0.95954 0.15994 1.000
Cu9     Cu   0.94364 0.79296 0.33355 1.000
Cu10    Cu   0.36024 0.90162 0.97771 1.000
Cu11    Cu   0.23105 0.8661 0.65525 1.000
Cu12    Cu   0.36451 0.49964 0.45065 1.000
Cu13    Cu   0.03453 0.62884 0.87772 1.000
Cu14    Cu   0.80652 0.29496 0.765 1.000
Cu15    Cu   0.5002 0.34983 0.69864 1.000
Cu16    Cu   0.34754 0.85002 0.36905 1.000
Cu17    Cu   0.14695 0.8038 0.14256 1.000
Cu18    Cu   0.38588 0.45081 0.17797 1.000
Cu19    Cu   0.14537 0.6198 0.37465 1.000
Cu20    Cu   0.59582 0.69709 0.94319 1.000
Cu21    Cu   0.79185 0.67472 0.61957 1.000
Cu22    Cu   0.30549 0.52801 0.89281 1.000
Cu23    Cu   0.04795 0.44388 0.63148 1.000
Cu24    Cu   0.37912 0.10234 0.66112 1.000
Cu25    Cu   0.1461 0.14754 0.85054 1.000
Cu26    Cu   0.53088 0.86571 0.64667 1.000
Cu27    Cu   0.88608 0.89153 0.92341 1.000
Cu28    Cu   0.54149 0.33571 0.37976 1.000
Cu29    Cu   0.05257 0.39411 0.04024 1.000
Cu30    Cu   0.40317 0.18732 0.1767 1.000
Cu31    Cu   0.55806 0.16584 0.86421 1.000
Cu32    Cu   0.03253 0.11906 0.52125 1.000
O33     O    0.72896 0.77579 0.25103 1.000
O34     O    0.51295 0.45579 0.94288 1.000
O35     O    0.46597 0.9905 0.46031 1.000
O36     O    0.93867 0.54468 0.47873 1.000
O37     O    0.51836 0.04935 0.01848 1.000
O38     O    0.70327 0.17738 0.25337 1.000
O39     O    0.71284 0.79532 0.78817 1.000
O40     O    0.21753 0.74632 0.85531 1.000
O41     O    0.87669 0.45589 0.91797 1.000
O42     O    0.30457 0.67845 0.23628 1.000
O43     O    0.06415 0.88431 0.51543 1.000
O44     O    0.20687 0.33435 0.74903 1.000
O45     O    0.03791 0.01898 0.01022 1.000
O46     O    0.17977 0.23048 0.15005 1.000
O47     O    0.81189 0.21116 0.55829 1.000
O48     O    0.58945 0.49743 0.54572 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.246'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.19053 0.31025 0.34439 1.000
Cu2     Cu   0.65783 0.61378 0.36541 1.000
Cu3     Cu   0.84199 0.62438 0.1179 1.000
Cu4     Cu   0.81601 0.34097 0.37863 1.000
Cu5     Cu   0.72786 0.38273 0.10865 1.000
Cu6     Cu   0.91962 0.14547 0.14275 1.000
Cu7     Cu   0.6747 0.05002 0.47639 1.000
Cu8     Cu   0.66645 0.9591 0.16058 1.000
Cu9     Cu   0.94321 0.79229 0.3336 1.000
Cu10    Cu   0.36049 0.90296 0.97726 1.000
Cu11    Cu   0.23103 0.86683 0.65563 1.000
Cu12    Cu   0.36441 0.5005 0.45148 1.000
Cu13    Cu   0.03368 0.62898 0.87829 1.000
Cu14    Cu   0.80751 0.29374 0.7652 1.000
Cu15    Cu   0.49985 0.35028 0.69842 1.000
Cu16    Cu   0.34811 0.85052 0.36923 1.000
Cu17    Cu   0.14726 0.80377 0.14274 1.000
Cu18    Cu   0.38555 0.45091 0.17731 1.000
Cu19    Cu   0.14584 0.619 0.37483 1.000
Cu20    Cu   0.59625 0.69748 0.9421 1.000
Cu21    Cu   0.79197 0.67471 0.62029 1.000
Cu22    Cu   0.30504 0.52876 0.89349 1.000
Cu23    Cu   0.04715 0.44444 0.63097 1.000
Cu24    Cu   0.37839 0.1022 0.66096 1.000
Cu25    Cu   0.14584 0.14745 0.84962 1.000
Cu26    Cu   0.52993 0.86371 0.64671 1.000
Cu27    Cu   0.88611 0.89231 0.92376 1.000
Cu28    Cu   0.542 0.33613 0.37901 1.000
Cu29    Cu   0.05325 0.39436 0.03981 1.000
Cu30    Cu   0.40268 0.18788 0.17695 1.000
Cu31    Cu   0.55821 0.16594 0.86406 1.000
Cu32    Cu   0.03288 0.11838 0.52182 1.000
O33     O    0.73049 0.77518 0.25139 1.000
O34     O    0.51298 0.45579 0.94264 1.000
O35     O    0.46687 0.99028 0.45922 1.000
O36     O    0.93818 0.54488 0.4789 1.000
O37     O    0.51911 0.04877 0.0175 1.000
O38     O    0.7026 0.17698 0.25425 1.000
O39     O    0.71189 0.79525 0.78724 1.000
O40     O    0.21837 0.74536 0.85468 1.000
O41     O    0.87699 0.4554 0.91934 1.000
O42     O    0.30522 0.67849 0.23449 1.000
O43     O    0.0643 0.88209 0.51583 1.000
O44     O    0.20576 0.33483 0.75016 1.000
O45     O    0.03831 0.01865 0.00963 1.000
O46     O    0.17972 0.22983 0.14965 1.000
O47     O    0.81385 0.21178 0.55735 1.000
O48     O    0.58977 0.49659 0.54677 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.247'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1902 0.3105 0.34379 1.000
Cu2     Cu   0.65731 0.61383 0.36504 1.000
Cu3     Cu   0.84201 0.62427 0.11798 1.000
Cu4     Cu   0.81643 0.34104 0.37911 1.000
Cu5     Cu   0.72738 0.38217 0.10973 1.000
Cu6     Cu   0.91918 0.14589 0.14215 1.000
Cu7     Cu   0.67507 0.04956 0.47646 1.000
Cu8     Cu   0.66718 0.95867 0.16121 1.000
Cu9     Cu   0.94276 0.79166 0.33366 1.000
Cu10    Cu   0.36074 0.90428 0.97679 1.000
Cu11    Cu   0.23099 0.86755 0.65602 1.000
Cu12    Cu   0.36431 0.50137 0.45234 1.000
Cu13    Cu   0.03282 0.62913 0.87885 1.000
Cu14    Cu   0.80849 0.29254 0.76539 1.000
Cu15    Cu   0.49949 0.35076 0.69818 1.000
Cu16    Cu   0.34868 0.851 0.3694 1.000
Cu17    Cu   0.14755 0.80376 0.1429 1.000
Cu18    Cu   0.38522 0.45104 0.17663 1.000
Cu19    Cu   0.14629 0.61819 0.37501 1.000
Cu20    Cu   0.59667 0.69785 0.94102 1.000
Cu21    Cu   0.79211 0.67469 0.621 1.000
Cu22    Cu   0.30461 0.52951 0.89415 1.000
Cu23    Cu   0.04638 0.44499 0.63047 1.000
Cu24    Cu   0.37764 0.10207 0.66078 1.000
Cu25    Cu   0.14558 0.14735 0.84871 1.000
Cu26    Cu   0.529 0.86173 0.64675 1.000
Cu27    Cu   0.88612 0.89308 0.92409 1.000
Cu28    Cu   0.54251 0.33652 0.37826 1.000
Cu29    Cu   0.05393 0.39459 0.0394 1.000
Cu30    Cu   0.40219 0.18841 0.17718 1.000
Cu31    Cu   0.55838 0.16607 0.86388 1.000
Cu32    Cu   0.03323 0.11769 0.52239 1.000
O33     O    0.73208 0.77455 0.25173 1.000
O34     O    0.51301 0.45582 0.94244 1.000
O35     O    0.46779 0.99012 0.45823 1.000
O36     O    0.93766 0.54511 0.47905 1.000
O37     O    0.51978 0.04807 0.01676 1.000
O38     O    0.70197 0.17661 0.2551 1.000
O39     O    0.71095 0.79523 0.78629 1.000
O40     O    0.21927 0.74444 0.85408 1.000
O41     O    0.87728 0.45495 0.92072 1.000
O42     O    0.30587 0.67852 0.23271 1.000
O43     O    0.06441 0.87993 0.51616 1.000
O44     O    0.20466 0.33532 0.75128 1.000
O45     O    0.03875 0.01825 0.00901 1.000
O46     O    0.17966 0.22922 0.14922 1.000
O47     O    0.81586 0.21231 0.55649 1.000
O48     O    0.59004 0.49578 0.54778 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.248'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18986 0.31076 0.3432 1.000
Cu2     Cu   0.65678 0.61388 0.36468 1.000
Cu3     Cu   0.84204 0.62418 0.11805 1.000
Cu4     Cu   0.81687 0.34114 0.37957 1.000
Cu5     Cu   0.72688 0.3816 0.11081 1.000
Cu6     Cu   0.91873 0.14631 0.14157 1.000
Cu7     Cu   0.67545 0.04911 0.47654 1.000
Cu8     Cu   0.6679 0.95824 0.16183 1.000
Cu9     Cu   0.94231 0.79105 0.33375 1.000
Cu10    Cu   0.36098 0.90559 0.9763 1.000
Cu11    Cu   0.23094 0.86824 0.65642 1.000
Cu12    Cu   0.36422 0.50225 0.45323 1.000
Cu13    Cu   0.03196 0.62927 0.87941 1.000
Cu14    Cu   0.80947 0.29134 0.76558 1.000
Cu15    Cu   0.49914 0.35127 0.69794 1.000
Cu16    Cu   0.34924 0.85144 0.36954 1.000
Cu17    Cu   0.14783 0.80375 0.14304 1.000
Cu18    Cu   0.3849 0.45119 0.17594 1.000
Cu19    Cu   0.1467 0.61738 0.37519 1.000
Cu20    Cu   0.59708 0.69818 0.93994 1.000
Cu21    Cu   0.79226 0.67467 0.62172 1.000
Cu22    Cu   0.30418 0.53025 0.8948 1.000
Cu23    Cu   0.04564 0.44552 0.62997 1.000
Cu24    Cu   0.37689 0.10195 0.6606 1.000
Cu25    Cu   0.14531 0.14725 0.84781 1.000
Cu26    Cu   0.52808 0.85975 0.6468 1.000
Cu27    Cu   0.88612 0.89384 0.92441 1.000
Cu28    Cu   0.54304 0.33688 0.37751 1.000
Cu29    Cu   0.05461 0.3948 0.03899 1.000
Cu30    Cu   0.4017 0.18892 0.17739 1.000
Cu31    Cu   0.55858 0.16621 0.86368 1.000
Cu32    Cu   0.03357 0.11699 0.52297 1.000
O33     O    0.73373 0.77392 0.25205 1.000
O34     O    0.51301 0.45587 0.94227 1.000
O35     O    0.46874 0.99002 0.45734 1.000
O36     O    0.93712 0.54537 0.47917 1.000
O37     O    0.52038 0.04725 0.01624 1.000
O38     O    0.70136 0.17627 0.2559 1.000
O39     O    0.71004 0.79526 0.78533 1.000
O40     O    0.2202 0.74355 0.8535 1.000
O41     O    0.87755 0.45454 0.9221 1.000
O42     O    0.30651 0.67856 0.23096 1.000
O43     O    0.06449 0.87785 0.51642 1.000
O44     O    0.20357 0.33582 0.7524 1.000
O45     O    0.03922 0.01778 0.00836 1.000
O46     O    0.17959 0.22865 0.14876 1.000
O47     O    0.81791 0.21275 0.55571 1.000
O48     O    0.59028 0.49499 0.54875 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.249'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18952 0.31102 0.34264 1.000
Cu2     Cu   0.65623 0.61391 0.36434 1.000
Cu3     Cu   0.84208 0.6241 0.11811 1.000
Cu4     Cu   0.81733 0.34126 0.38002 1.000
Cu5     Cu   0.72638 0.38102 0.11187 1.000
Cu6     Cu   0.91828 0.14672 0.141 1.000
Cu7     Cu   0.67584 0.04868 0.47662 1.000
Cu8     Cu   0.66861 0.95781 0.16244 1.000
Cu9     Cu   0.94186 0.79047 0.33386 1.000
Cu10    Cu   0.36121 0.90688 0.97579 1.000
Cu11    Cu   0.23088 0.86892 0.65683 1.000
Cu12    Cu   0.36413 0.50314 0.45415 1.000
Cu13    Cu   0.0311 0.62941 0.87996 1.000
Cu14    Cu   0.81045 0.29016 0.76577 1.000
Cu15    Cu   0.49879 0.35181 0.6977 1.000
Cu16    Cu   0.3498 0.85186 0.36967 1.000
Cu17    Cu   0.1481 0.80376 0.14315 1.000
Cu18    Cu   0.38458 0.45137 0.17523 1.000
Cu19    Cu   0.14708 0.61655 0.37537 1.000
Cu20    Cu   0.59748 0.69849 0.93887 1.000
Cu21    Cu   0.79243 0.67463 0.62243 1.000
Cu22    Cu   0.30376 0.531 0.89545 1.000
Cu23    Cu   0.04494 0.44602 0.62947 1.000
Cu24    Cu   0.37614 0.10184 0.6604 1.000
Cu25    Cu   0.14504 0.14715 0.84692 1.000
Cu26    Cu   0.52718 0.85778 0.64685 1.000
Cu27    Cu   0.88611 0.89458 0.9247 1.000
Cu28    Cu   0.54358 0.33721 0.37675 1.000
Cu29    Cu   0.0553 0.39499 0.03861 1.000
Cu30    Cu   0.40122 0.18939 0.17759 1.000
Cu31    Cu   0.5588 0.16637 0.86344 1.000
Cu32    Cu   0.0339 0.11627 0.52354 1.000
O33     O    0.73544 0.77328 0.25234 1.000
O34     O    0.51301 0.45596 0.94215 1.000
O35     O    0.46971 0.99 0.45656 1.000
O36     O    0.93654 0.54567 0.47925 1.000
O37     O    0.52091 0.04631 0.01595 1.000
O38     O    0.70079 0.17596 0.25667 1.000
O39     O    0.70916 0.79536 0.78435 1.000
O40     O    0.22116 0.74269 0.85295 1.000
O41     O    0.87781 0.45416 0.92348 1.000
O42     O    0.30713 0.67861 0.22923 1.000
O43     O    0.06454 0.87583 0.51661 1.000
O44     O    0.20249 0.33635 0.7535 1.000
O45     O    0.03972 0.01724 0.00769 1.000
O46     O    0.17951 0.22814 0.14827 1.000
O47     O    0.82 0.2131 0.55502 1.000
O48     O    0.59047 0.49423 0.54968 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.250'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18918 0.31128 0.34211 1.000
Cu2     Cu   0.65567 0.61393 0.36402 1.000
Cu3     Cu   0.84212 0.62403 0.11815 1.000
Cu4     Cu   0.81781 0.3414 0.38046 1.000
Cu5     Cu   0.72585 0.38043 0.11291 1.000
Cu6     Cu   0.91783 0.14713 0.14044 1.000
Cu7     Cu   0.67623 0.04826 0.47672 1.000
Cu8     Cu   0.66931 0.95738 0.16303 1.000
Cu9     Cu   0.9414 0.78993 0.33399 1.000
Cu10    Cu   0.36143 0.90815 0.97527 1.000
Cu11    Cu   0.23081 0.86957 0.65724 1.000
Cu12    Cu   0.36405 0.50403 0.45509 1.000
Cu13    Cu   0.03023 0.62956 0.88051 1.000
Cu14    Cu   0.81143 0.28898 0.76596 1.000
Cu15    Cu   0.49844 0.35238 0.69746 1.000
Cu16    Cu   0.35034 0.85225 0.36978 1.000
Cu17    Cu   0.14835 0.80378 0.14324 1.000
Cu18    Cu   0.38427 0.45158 0.17451 1.000
Cu19    Cu   0.14744 0.61573 0.37555 1.000
Cu20    Cu   0.59786 0.69877 0.9378 1.000
Cu21    Cu   0.7926 0.67459 0.62313 1.000
Cu22    Cu   0.30335 0.53174 0.89609 1.000
Cu23    Cu   0.04428 0.44651 0.62898 1.000
Cu24    Cu   0.37538 0.10174 0.6602 1.000
Cu25    Cu   0.14476 0.14705 0.84604 1.000
Cu26    Cu   0.5263 0.85582 0.64691 1.000
Cu27    Cu   0.88607 0.89532 0.92499 1.000
Cu28    Cu   0.54412 0.33752 0.376 1.000
Cu29    Cu   0.05599 0.39517 0.03824 1.000
Cu30    Cu   0.40075 0.18984 0.17778 1.000
Cu31    Cu   0.55903 0.16655 0.86318 1.000
Cu32    Cu   0.03422 0.11554 0.52412 1.000
O33     O    0.73718 0.77265 0.25261 1.000
O34     O    0.513 0.45607 0.94205 1.000
O35     O    0.4707 0.99005 0.45588 1.000
O36     O    0.93592 0.54599 0.4793 1.000
O37     O    0.52138 0.04527 0.0159 1.000
O38     O    0.70025 0.17567 0.2574 1.000
O39     O    0.70831 0.79552 0.78337 1.000
O40     O    0.22215 0.74188 0.85243 1.000
O41     O    0.87804 0.45382 0.92486 1.000
O42     O    0.30774 0.67866 0.22756 1.000
O43     O    0.06455 0.87389 0.51672 1.000
O44     O    0.20141 0.33691 0.75458 1.000
O45     O    0.04026 0.01666 0.007 1.000
O46     O    0.17943 0.22766 0.14776 1.000
O47     O    0.82212 0.21334 0.55444 1.000
O48     O    0.59062 0.49351 0.55056 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.251'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18883 0.31155 0.34159 1.000
Cu2     Cu   0.6551 0.61393 0.36371 1.000
Cu3     Cu   0.84217 0.62396 0.11818 1.000
Cu4     Cu   0.81832 0.34157 0.38088 1.000
Cu5     Cu   0.72532 0.37984 0.11395 1.000
Cu6     Cu   0.91737 0.14754 0.13988 1.000
Cu7     Cu   0.67663 0.04787 0.47683 1.000
Cu8     Cu   0.67001 0.95696 0.16361 1.000
Cu9     Cu   0.94095 0.78941 0.33415 1.000
Cu10    Cu   0.36165 0.9094 0.97472 1.000
Cu11    Cu   0.23072 0.8702 0.65767 1.000
Cu12    Cu   0.36399 0.50493 0.45607 1.000
Cu13    Cu   0.02936 0.62971 0.88106 1.000
Cu14    Cu   0.8124 0.28782 0.76615 1.000
Cu15    Cu   0.49809 0.35297 0.69721 1.000
Cu16    Cu   0.35087 0.8526 0.36987 1.000
Cu17    Cu   0.14859 0.80381 0.14331 1.000
Cu18    Cu   0.38397 0.45182 0.17377 1.000
Cu19    Cu   0.14776 0.6149 0.37573 1.000
Cu20    Cu   0.59824 0.69903 0.93675 1.000
Cu21    Cu   0.7928 0.67453 0.62383 1.000
Cu22    Cu   0.30294 0.53248 0.89672 1.000
Cu23    Cu   0.04365 0.44697 0.6285 1.000
Cu24    Cu   0.37461 0.10164 0.65998 1.000
Cu25    Cu   0.14447 0.14694 0.84516 1.000
Cu26    Cu   0.52543 0.85387 0.64697 1.000
Cu27    Cu   0.88602 0.89604 0.92525 1.000
Cu28    Cu   0.54468 0.33781 0.37524 1.000
Cu29    Cu   0.0567 0.39532 0.03788 1.000
Cu30    Cu   0.40028 0.19026 0.17795 1.000
Cu31    Cu   0.55928 0.16674 0.8629 1.000
Cu32    Cu   0.03454 0.11479 0.5247 1.000
O33     O    0.73895 0.77202 0.25284 1.000
O34     O    0.51297 0.45621 0.94199 1.000
O35     O    0.47171 0.99018 0.45531 1.000
O36     O    0.93527 0.54635 0.47932 1.000
O37     O    0.5218 0.04414 0.01606 1.000
O38     O    0.69975 0.17541 0.25809 1.000
O39     O    0.70749 0.79575 0.78237 1.000
O40     O    0.22315 0.7411 0.85193 1.000
O41     O    0.87824 0.45351 0.92623 1.000
O42     O    0.30834 0.67872 0.22593 1.000
O43     O    0.06452 0.87202 0.51677 1.000
O44     O    0.20034 0.3375 0.75564 1.000
O45     O    0.04082 0.01602 0.00629 1.000
O46     O    0.17934 0.22723 0.14722 1.000
O47     O    0.82427 0.21347 0.55395 1.000
O48     O    0.59074 0.49282 0.55137 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.252'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18847 0.31183 0.3411 1.000
Cu2     Cu   0.65452 0.61392 0.36343 1.000
Cu3     Cu   0.84223 0.6239 0.1182 1.000
Cu4     Cu   0.81886 0.34176 0.38129 1.000
Cu5     Cu   0.72477 0.37923 0.11497 1.000
Cu6     Cu   0.91691 0.14794 0.13934 1.000
Cu7     Cu   0.67704 0.04749 0.47694 1.000
Cu8     Cu   0.67069 0.95655 0.16418 1.000
Cu9     Cu   0.9405 0.78892 0.33434 1.000
Cu10    Cu   0.36185 0.91063 0.97415 1.000
Cu11    Cu   0.23063 0.87081 0.6581 1.000
Cu12    Cu   0.36393 0.50584 0.45707 1.000
Cu13    Cu   0.02848 0.62987 0.8816 1.000
Cu14    Cu   0.81337 0.28667 0.76633 1.000
Cu15    Cu   0.49774 0.35359 0.69696 1.000
Cu16    Cu   0.3514 0.85292 0.36994 1.000
Cu17    Cu   0.14882 0.80386 0.14335 1.000
Cu18    Cu   0.38367 0.45208 0.17302 1.000
Cu19    Cu   0.14806 0.61407 0.3759 1.000
Cu20    Cu   0.5986 0.69925 0.9357 1.000
Cu21    Cu   0.79301 0.67447 0.62453 1.000
Cu22    Cu   0.30255 0.53321 0.89733 1.000
Cu23    Cu   0.04306 0.44742 0.62803 1.000
Cu24    Cu   0.37385 0.10155 0.65975 1.000
Cu25    Cu   0.14418 0.14683 0.8443 1.000
Cu26    Cu   0.52458 0.85193 0.64703 1.000
Cu27    Cu   0.88594 0.89675 0.9255 1.000
Cu28    Cu   0.54524 0.33807 0.37449 1.000
Cu29    Cu   0.05741 0.39545 0.03755 1.000
Cu30    Cu   0.39982 0.19065 0.17811 1.000
Cu31    Cu   0.55955 0.16695 0.8626 1.000
Cu32    Cu   0.03485 0.11403 0.52528 1.000
O33     O    0.74074 0.77141 0.25303 1.000
O34     O    0.51293 0.45638 0.94196 1.000
O35     O    0.47274 0.99038 0.45485 1.000
O36     O    0.93458 0.54674 0.4793 1.000
O37     O    0.52219 0.04293 0.01643 1.000
O38     O    0.69927 0.17518 0.25874 1.000
O39     O    0.70672 0.79605 0.78136 1.000
O40     O    0.22416 0.74036 0.85146 1.000
O41     O    0.87842 0.45325 0.9276 1.000
O42     O    0.30892 0.67879 0.22435 1.000
O43     O    0.06447 0.87021 0.51675 1.000
O44     O    0.19927 0.33812 0.75668 1.000
O45     O    0.04142 0.01534 0.00557 1.000
O46     O    0.17923 0.22685 0.14667 1.000
O47     O    0.82644 0.21348 0.55357 1.000
O48     O    0.59082 0.49218 0.55213 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.253'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18811 0.31212 0.34063 1.000
Cu2     Cu   0.65392 0.61389 0.36316 1.000
Cu3     Cu   0.84229 0.62384 0.1182 1.000
Cu4     Cu   0.81941 0.34198 0.38167 1.000
Cu5     Cu   0.72421 0.37862 0.11598 1.000
Cu6     Cu   0.91645 0.14833 0.1388 1.000
Cu7     Cu   0.67747 0.04712 0.47707 1.000
Cu8     Cu   0.67137 0.95614 0.16474 1.000
Cu9     Cu   0.94005 0.78845 0.33455 1.000
Cu10    Cu   0.36204 0.91183 0.97356 1.000
Cu11    Cu   0.23051 0.87141 0.65853 1.000
Cu12    Cu   0.36389 0.50674 0.4581 1.000
Cu13    Cu   0.02761 0.63004 0.88213 1.000
Cu14    Cu   0.81435 0.28553 0.76651 1.000
Cu15    Cu   0.49739 0.35422 0.69671 1.000
Cu16    Cu   0.35191 0.85321 0.36999 1.000
Cu17    Cu   0.14903 0.80392 0.14337 1.000
Cu18    Cu   0.38338 0.45238 0.17226 1.000
Cu19    Cu   0.14833 0.61324 0.37606 1.000
Cu20    Cu   0.59894 0.69944 0.93466 1.000
Cu21    Cu   0.79324 0.67439 0.62522 1.000
Cu22    Cu   0.30217 0.53394 0.89794 1.000
Cu23    Cu   0.04251 0.44784 0.62756 1.000
Cu24    Cu   0.37308 0.10147 0.65951 1.000
Cu25    Cu   0.14388 0.14672 0.84345 1.000
Cu26    Cu   0.52374 0.85 0.64709 1.000
Cu27    Cu   0.88585 0.89745 0.92573 1.000
Cu28    Cu   0.5458 0.33832 0.37374 1.000
Cu29    Cu   0.05813 0.39557 0.03722 1.000
Cu30    Cu   0.39937 0.19102 0.17825 1.000
Cu31    Cu   0.55984 0.16717 0.86228 1.000
Cu32    Cu   0.03515 0.11325 0.52586 1.000
O33     O    0.74253 0.7708 0.25319 1.000
O34     O    0.51287 0.45657 0.94197 1.000
O35     O    0.47379 0.99066 0.4545 1.000
O36     O    0.93385 0.54717 0.47924 1.000
O37     O    0.52254 0.04166 0.01699 1.000
O38     O    0.69883 0.17498 0.25935 1.000
O39     O    0.70598 0.79643 0.78034 1.000
O40     O    0.22517 0.73967 0.85102 1.000
O41     O    0.87855 0.45303 0.92896 1.000
O42     O    0.30948 0.67887 0.22283 1.000
O43     O    0.06438 0.86848 0.51665 1.000
O44     O    0.19821 0.33877 0.7577 1.000
O45     O    0.04206 0.01462 0.00486 1.000
O46     O    0.17912 0.22651 0.1461 1.000
O47     O    0.82864 0.21337 0.5533 1.000
O48     O    0.59087 0.49157 0.55281 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.254'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18775 0.31241 0.34018 1.000
Cu2     Cu   0.65331 0.61384 0.36291 1.000
Cu3     Cu   0.84236 0.62379 0.11818 1.000
Cu4     Cu   0.81999 0.34223 0.38204 1.000
Cu5     Cu   0.72363 0.378 0.11697 1.000
Cu6     Cu   0.91598 0.14872 0.13826 1.000
Cu7     Cu   0.67791 0.04677 0.47721 1.000
Cu8     Cu   0.67204 0.95573 0.16529 1.000
Cu9     Cu   0.93962 0.78802 0.33479 1.000
Cu10    Cu   0.36222 0.91301 0.97295 1.000
Cu11    Cu   0.23039 0.87198 0.65898 1.000
Cu12    Cu   0.36387 0.50765 0.45916 1.000
Cu13    Cu   0.02674 0.63021 0.88266 1.000
Cu14    Cu   0.81532 0.2844 0.7667 1.000
Cu15    Cu   0.49703 0.35488 0.69647 1.000
Cu16    Cu   0.35241 0.85346 0.37002 1.000
Cu17    Cu   0.14923 0.804 0.14337 1.000
Cu18    Cu   0.38309 0.4527 0.17149 1.000
Cu19    Cu   0.14857 0.61241 0.37622 1.000
Cu20    Cu   0.59928 0.6996 0.93363 1.000
Cu21    Cu   0.79348 0.67429 0.6259 1.000
Cu22    Cu   0.30181 0.53466 0.89855 1.000
Cu23    Cu   0.04199 0.44824 0.62711 1.000
Cu24    Cu   0.37232 0.10139 0.65925 1.000
Cu25    Cu   0.14358 0.1466 0.84261 1.000
Cu26    Cu   0.52291 0.84807 0.64715 1.000
Cu27    Cu   0.88573 0.89813 0.92595 1.000
Cu28    Cu   0.54637 0.33855 0.37298 1.000
Cu29    Cu   0.05885 0.39566 0.03692 1.000
Cu30    Cu   0.39892 0.19135 0.17837 1.000
Cu31    Cu   0.56014 0.1674 0.86195 1.000
Cu32    Cu   0.03545 0.11245 0.52645 1.000
O33     O    0.74431 0.7702 0.25331 1.000
O34     O    0.51279 0.45679 0.94201 1.000
O35     O    0.47485 0.991 0.45426 1.000
O36     O    0.93307 0.54763 0.47914 1.000
O37     O    0.52287 0.04035 0.01773 1.000
O38     O    0.69841 0.17481 0.25992 1.000
O39     O    0.70529 0.79688 0.77932 1.000
O40     O    0.22619 0.73903 0.8506 1.000
O41     O    0.87865 0.45284 0.93032 1.000
O42     O    0.31002 0.67897 0.22138 1.000
O43     O    0.06426 0.86681 0.51649 1.000
O44     O    0.19715 0.33947 0.75869 1.000
O45     O    0.04272 0.01387 0.00414 1.000
O46     O    0.179 0.22621 0.14552 1.000
O47     O    0.83085 0.21315 0.55313 1.000
O48     O    0.59088 0.49101 0.55342 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.255'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18738 0.31271 0.33974 1.000
Cu2     Cu   0.65269 0.61378 0.36268 1.000
Cu3     Cu   0.84244 0.62373 0.11815 1.000
Cu4     Cu   0.82059 0.3425 0.3824 1.000
Cu5     Cu   0.72305 0.37737 0.11796 1.000
Cu6     Cu   0.91552 0.1491 0.13773 1.000
Cu7     Cu   0.67836 0.04645 0.47736 1.000
Cu8     Cu   0.67271 0.95532 0.16582 1.000
Cu9     Cu   0.93921 0.78761 0.33507 1.000
Cu10    Cu   0.36238 0.91416 0.97232 1.000
Cu11    Cu   0.23025 0.87252 0.65943 1.000
Cu12    Cu   0.36387 0.50855 0.46025 1.000
Cu13    Cu   0.02587 0.63039 0.88318 1.000
Cu14    Cu   0.81629 0.28328 0.76688 1.000
Cu15    Cu   0.49668 0.35556 0.69622 1.000
Cu16    Cu   0.3529 0.85368 0.37002 1.000
Cu17    Cu   0.14942 0.80408 0.14335 1.000
Cu18    Cu   0.38281 0.45305 0.17071 1.000
Cu19    Cu   0.14879 0.61158 0.37636 1.000
Cu20    Cu   0.5996 0.69974 0.93261 1.000
Cu21    Cu   0.79374 0.67419 0.62658 1.000
Cu22    Cu   0.30145 0.53538 0.89914 1.000
Cu23    Cu   0.04151 0.44863 0.62666 1.000
Cu24    Cu   0.37155 0.10133 0.65899 1.000
Cu25    Cu   0.14327 0.14648 0.84177 1.000
Cu26    Cu   0.52209 0.84616 0.64721 1.000
Cu27    Cu   0.88559 0.8988 0.92614 1.000
Cu28    Cu   0.54695 0.33876 0.37223 1.000
Cu29    Cu   0.0596 0.39573 0.03663 1.000
Cu30    Cu   0.39848 0.19165 0.17848 1.000
Cu31    Cu   0.56046 0.16764 0.8616 1.000
Cu32    Cu   0.03575 0.11164 0.52704 1.000
O33     O    0.74606 0.76962 0.25338 1.000
O34     O    0.5127 0.45704 0.94207 1.000
O35     O    0.47591 0.99141 0.45413 1.000
O36     O    0.93225 0.54812 0.47901 1.000
O37     O    0.5232 0.03902 0.01863 1.000
O38     O    0.69803 0.17466 0.26045 1.000
O39     O    0.70465 0.79741 0.77829 1.000
O40     O    0.22719 0.73845 0.85021 1.000
O41     O    0.8787 0.4527 0.93167 1.000
O42     O    0.31054 0.67907 0.21999 1.000
O43     O    0.06412 0.8652 0.51626 1.000
O44     O    0.19609 0.34021 0.75964 1.000
O45     O    0.04342 0.01309 0.00343 1.000
O46     O    0.17887 0.22596 0.14492 1.000
O47     O    0.83308 0.2128 0.55307 1.000
O48     O    0.59087 0.49049 0.55396 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.256'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.187 0.31301 0.33933 1.000
Cu2     Cu   0.65205 0.61371 0.36247 1.000
Cu3     Cu   0.84252 0.62368 0.1181 1.000
Cu4     Cu   0.82121 0.3428 0.38274 1.000
Cu5     Cu   0.72244 0.37673 0.11893 1.000
Cu6     Cu   0.91505 0.14948 0.13721 1.000
Cu7     Cu   0.67883 0.04613 0.47753 1.000
Cu8     Cu   0.67336 0.95491 0.16635 1.000
Cu9     Cu   0.93881 0.78723 0.33537 1.000
Cu10    Cu   0.36252 0.91529 0.97166 1.000
Cu11    Cu   0.23009 0.87305 0.65989 1.000
Cu12    Cu   0.36389 0.50945 0.46136 1.000
Cu13    Cu   0.025 0.63057 0.8837 1.000
Cu14    Cu   0.81727 0.28217 0.76707 1.000
Cu15    Cu   0.49631 0.35626 0.69598 1.000
Cu16    Cu   0.35338 0.85387 0.37001 1.000
Cu17    Cu   0.1496 0.80418 0.14331 1.000
Cu18    Cu   0.38254 0.45343 0.16992 1.000
Cu19    Cu   0.14898 0.61075 0.3765 1.000
Cu20    Cu   0.5999 0.69984 0.9316 1.000
Cu21    Cu   0.79401 0.67407 0.62725 1.000
Cu22    Cu   0.30111 0.53609 0.89972 1.000
Cu23    Cu   0.04107 0.44899 0.62623 1.000
Cu24    Cu   0.37079 0.10127 0.65871 1.000
Cu25    Cu   0.14296 0.14635 0.84094 1.000
Cu26    Cu   0.52128 0.84426 0.64726 1.000
Cu27    Cu   0.88543 0.89946 0.92632 1.000
Cu28    Cu   0.54752 0.33896 0.37147 1.000
Cu29    Cu   0.06035 0.39579 0.03636 1.000
Cu30    Cu   0.39805 0.19192 0.17858 1.000
Cu31    Cu   0.56079 0.16788 0.86125 1.000
Cu32    Cu   0.03605 0.1108 0.52763 1.000
O33     O    0.74777 0.76905 0.2534 1.000
O34     O    0.5126 0.45731 0.94217 1.000
O35     O    0.47696 0.99189 0.4541 1.000
O36     O    0.93138 0.54864 0.47884 1.000
O37     O    0.52353 0.03769 0.01969 1.000
O38     O    0.69768 0.17455 0.26095 1.000
O39     O    0.70405 0.79803 0.77726 1.000
O40     O    0.22818 0.73792 0.84984 1.000
O41     O    0.8787 0.4526 0.93302 1.000
O42     O    0.31104 0.67919 0.21867 1.000
O43     O    0.06395 0.86366 0.51596 1.000
O44     O    0.19502 0.341 0.76058 1.000
O45     O    0.04416 0.01229 0.00273 1.000
O46     O    0.17872 0.22576 0.14431 1.000
O47     O    0.83531 0.21234 0.55311 1.000
O48     O    0.59083 0.49003 0.55441 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.257'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18662 0.31333 0.33893 1.000
Cu2     Cu   0.6514 0.61362 0.36227 1.000
Cu3     Cu   0.84261 0.62362 0.11803 1.000
Cu4     Cu   0.82186 0.34312 0.38306 1.000
Cu5     Cu   0.72182 0.37609 0.1199 1.000
Cu6     Cu   0.91459 0.14985 0.13668 1.000
Cu7     Cu   0.67932 0.04584 0.4777 1.000
Cu8     Cu   0.67402 0.95451 0.16687 1.000
Cu9     Cu   0.93844 0.78688 0.33572 1.000
Cu10    Cu   0.36264 0.9164 0.97097 1.000
Cu11    Cu   0.22991 0.87356 0.66035 1.000
Cu12    Cu   0.36392 0.51036 0.4625 1.000
Cu13    Cu   0.02413 0.63077 0.88421 1.000
Cu14    Cu   0.81825 0.28106 0.76725 1.000
Cu15    Cu   0.49594 0.35698 0.69575 1.000
Cu16    Cu   0.35385 0.85402 0.36998 1.000
Cu17    Cu   0.14976 0.8043 0.14324 1.000
Cu18    Cu   0.38227 0.45384 0.16912 1.000
Cu19    Cu   0.14914 0.60993 0.37663 1.000
Cu20    Cu   0.6002 0.69991 0.9306 1.000
Cu21    Cu   0.79431 0.67394 0.62792 1.000
Cu22    Cu   0.30078 0.53679 0.9003 1.000
Cu23    Cu   0.04066 0.44934 0.62581 1.000
Cu24    Cu   0.37002 0.10123 0.65843 1.000
Cu25    Cu   0.14264 0.14622 0.84012 1.000
Cu26    Cu   0.52048 0.84236 0.64731 1.000
Cu27    Cu   0.88524 0.9001 0.92647 1.000
Cu28    Cu   0.5481 0.33914 0.37072 1.000
Cu29    Cu   0.06111 0.39582 0.0361 1.000
Cu30    Cu   0.39762 0.19217 0.17866 1.000
Cu31    Cu   0.56113 0.16812 0.8609 1.000
Cu32    Cu   0.03635 0.10995 0.52823 1.000
O33     O    0.74942 0.76849 0.25338 1.000
O34     O    0.51248 0.45761 0.94231 1.000
O35     O    0.478 0.99242 0.45417 1.000
O36     O    0.93047 0.54918 0.47863 1.000
O37     O    0.52388 0.03637 0.02088 1.000
O38     O    0.69737 0.17446 0.26141 1.000
O39     O    0.70351 0.79872 0.77622 1.000
O40     O    0.22914 0.73746 0.84949 1.000
O41     O    0.87866 0.45254 0.93436 1.000
O42     O    0.31153 0.67932 0.21743 1.000
O43     O    0.06376 0.86219 0.5156 1.000
O44     O    0.19396 0.34183 0.76148 1.000
O45     O    0.04493 0.01147 0.00205 1.000
O46     O    0.17857 0.2256 0.14369 1.000
O47     O    0.83756 0.21175 0.55326 1.000
O48     O    0.59076 0.48961 0.55478 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.258'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18623 0.31365 0.33855 1.000
Cu2     Cu   0.65074 0.61352 0.36209 1.000
Cu3     Cu   0.84271 0.62356 0.11793 1.000
Cu4     Cu   0.82253 0.34347 0.38337 1.000
Cu5     Cu   0.72119 0.37544 0.12085 1.000
Cu6     Cu   0.91413 0.15021 0.13616 1.000
Cu7     Cu   0.67984 0.04557 0.4779 1.000
Cu8     Cu   0.67467 0.9541 0.16738 1.000
Cu9     Cu   0.93809 0.78656 0.3361 1.000
Cu10    Cu   0.36274 0.91748 0.97027 1.000
Cu11    Cu   0.22972 0.87404 0.66082 1.000
Cu12    Cu   0.36398 0.51126 0.46366 1.000
Cu13    Cu   0.02326 0.63098 0.88471 1.000
Cu14    Cu   0.81923 0.27996 0.76744 1.000
Cu15    Cu   0.49557 0.35771 0.69552 1.000
Cu16    Cu   0.35432 0.85414 0.36993 1.000
Cu17    Cu   0.14991 0.80443 0.14316 1.000
Cu18    Cu   0.38201 0.45427 0.16831 1.000
Cu19    Cu   0.14927 0.60911 0.37675 1.000
Cu20    Cu   0.60048 0.69995 0.92961 1.000
Cu21    Cu   0.79462 0.67379 0.62858 1.000
Cu22    Cu   0.30046 0.53749 0.90087 1.000
Cu23    Cu   0.04029 0.44967 0.62539 1.000
Cu24    Cu   0.36926 0.10119 0.65813 1.000
Cu25    Cu   0.14231 0.14609 0.8393 1.000
Cu26    Cu   0.51967 0.84046 0.64736 1.000
Cu27    Cu   0.88503 0.90073 0.92661 1.000
Cu28    Cu   0.54868 0.33931 0.36996 1.000
Cu29    Cu   0.06189 0.39583 0.03586 1.000
Cu30    Cu   0.3972 0.19238 0.17873 1.000
Cu31    Cu   0.56148 0.16836 0.86054 1.000
Cu32    Cu   0.03665 0.10907 0.52883 1.000
O33     O    0.75099 0.76794 0.25329 1.000
O34     O    0.51234 0.45793 0.94247 1.000
O35     O    0.47902 0.993 0.45434 1.000
O36     O    0.92951 0.54976 0.47839 1.000
O37     O    0.52424 0.03509 0.02219 1.000
O38     O    0.69709 0.17441 0.26184 1.000
O39     O    0.70302 0.79951 0.77518 1.000
O40     O    0.23009 0.73707 0.84916 1.000
O41     O    0.87857 0.45253 0.9357 1.000
O42     O    0.312 0.67947 0.21625 1.000
O43     O    0.06356 0.86077 0.51518 1.000
O44     O    0.19288 0.34271 0.76235 1.000
O45     O    0.04574 0.01062 0.00138 1.000
O46     O    0.1784 0.22548 0.14307 1.000
O47     O    0.83981 0.21106 0.5535 1.000
O48     O    0.59066 0.48925 0.55506 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.259'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18584 0.31398 0.33819 1.000
Cu2     Cu   0.65006 0.6134 0.36193 1.000
Cu3     Cu   0.84281 0.62349 0.11782 1.000
Cu4     Cu   0.82322 0.34384 0.38366 1.000
Cu5     Cu   0.72054 0.37478 0.1218 1.000
Cu6     Cu   0.91367 0.15056 0.13563 1.000
Cu7     Cu   0.68038 0.04531 0.4781 1.000
Cu8     Cu   0.67532 0.9537 0.16788 1.000
Cu9     Cu   0.93777 0.78627 0.33652 1.000
Cu10    Cu   0.36282 0.91853 0.96953 1.000
Cu11    Cu   0.22951 0.8745 0.6613 1.000
Cu12    Cu   0.36407 0.51216 0.46486 1.000
Cu13    Cu   0.0224 0.63119 0.88521 1.000
Cu14    Cu   0.82021 0.27886 0.76763 1.000
Cu15    Cu   0.49519 0.35846 0.6953 1.000
Cu16    Cu   0.35477 0.85423 0.36986 1.000
Cu17    Cu   0.15005 0.80457 0.14305 1.000
Cu18    Cu   0.38175 0.45474 0.16749 1.000
Cu19    Cu   0.14937 0.60829 0.37685 1.000
Cu20    Cu   0.60075 0.69996 0.92862 1.000
Cu21    Cu   0.79495 0.67363 0.62923 1.000
Cu22    Cu   0.30015 0.53818 0.90144 1.000
Cu23    Cu   0.03995 0.44998 0.62499 1.000
Cu24    Cu   0.3685 0.10116 0.65781 1.000
Cu25    Cu   0.14198 0.14595 0.83849 1.000
Cu26    Cu   0.51888 0.83857 0.64741 1.000
Cu27    Cu   0.88479 0.90135 0.92673 1.000
Cu28    Cu   0.54927 0.33946 0.3692 1.000
Cu29    Cu   0.06268 0.39581 0.03564 1.000
Cu30    Cu   0.39679 0.19256 0.17878 1.000
Cu31    Cu   0.56184 0.16859 0.86019 1.000
Cu32    Cu   0.03695 0.10816 0.52943 1.000
O33     O    0.75247 0.7674 0.25315 1.000
O34     O    0.51218 0.45828 0.94266 1.000
O35     O    0.48 0.99363 0.4546 1.000
O36     O    0.92851 0.55035 0.47812 1.000
O37     O    0.52463 0.03385 0.02361 1.000
O38     O    0.69684 0.17438 0.26223 1.000
O39     O    0.70258 0.80037 0.77415 1.000
O40     O    0.231 0.73675 0.84885 1.000
O41     O    0.87842 0.45256 0.93704 1.000
O42     O    0.31245 0.67964 0.21516 1.000
O43     O    0.06334 0.85941 0.5147 1.000
O44     O    0.1918 0.34363 0.76319 1.000
O45     O    0.04659 0.00977 0.00073 1.000
O46     O    0.17822 0.2254 0.14244 1.000
O47     O    0.84205 0.21025 0.55384 1.000
O48     O    0.59054 0.48895 0.55525 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.260'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18544 0.31431 0.33784 1.000
Cu2     Cu   0.64936 0.61327 0.36178 1.000
Cu3     Cu   0.84292 0.62342 0.11768 1.000
Cu4     Cu   0.82393 0.34424 0.38395 1.000
Cu5     Cu   0.71987 0.37411 0.12273 1.000
Cu6     Cu   0.91321 0.15091 0.13511 1.000
Cu7     Cu   0.68094 0.04507 0.47833 1.000
Cu8     Cu   0.67596 0.95329 0.16838 1.000
Cu9     Cu   0.93749 0.786 0.33698 1.000
Cu10    Cu   0.36287 0.91956 0.96877 1.000
Cu11    Cu   0.22927 0.87494 0.66178 1.000
Cu12    Cu   0.36418 0.51306 0.46608 1.000
Cu13    Cu   0.02153 0.63142 0.8857 1.000
Cu14    Cu   0.82121 0.27777 0.76783 1.000
Cu15    Cu   0.4948 0.35922 0.69509 1.000
Cu16    Cu   0.35523 0.85429 0.36978 1.000
Cu17    Cu   0.15017 0.80473 0.14292 1.000
Cu18    Cu   0.3815 0.45523 0.16666 1.000
Cu19    Cu   0.14945 0.60747 0.37694 1.000
Cu20    Cu   0.601 0.69994 0.92764 1.000
Cu21    Cu   0.7953 0.67346 0.62987 1.000
Cu22    Cu   0.29986 0.53886 0.90199 1.000
Cu23    Cu   0.03964 0.45027 0.6246 1.000
Cu24    Cu   0.36774 0.10115 0.65749 1.000
Cu25    Cu   0.14164 0.1458 0.83768 1.000
Cu26    Cu   0.51808 0.83669 0.64744 1.000
Cu27    Cu   0.88453 0.90195 0.92683 1.000
Cu28    Cu   0.54985 0.33961 0.36845 1.000
Cu29    Cu   0.06349 0.39578 0.03543 1.000
Cu30    Cu   0.39639 0.19272 0.17882 1.000
Cu31    Cu   0.56221 0.16882 0.85984 1.000
Cu32    Cu   0.03726 0.10723 0.53004 1.000
O33     O    0.75383 0.76687 0.25295 1.000
O34     O    0.51201 0.45866 0.94289 1.000
O35     O    0.48093 0.99429 0.45495 1.000
O36     O    0.92746 0.55096 0.47782 1.000
O37     O    0.52506 0.03268 0.02513 1.000
O38     O    0.69664 0.17438 0.26259 1.000
O39     O    0.7022 0.80132 0.77312 1.000
O40     O    0.23187 0.73651 0.84855 1.000
O41     O    0.87823 0.45263 0.93838 1.000
O42     O    0.31287 0.67983 0.21414 1.000
O43     O    0.06311 0.85811 0.51417 1.000
O44     O    0.19071 0.34461 0.764 1.000
O45     O    0.04747 0.0089 0.00011 1.000
O46     O    0.17804 0.22537 0.14181 1.000
O47     O    0.84428 0.20934 0.55427 1.000
O48     O    0.59041 0.4887 0.55534 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.261'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18504 0.31466 0.33751 1.000
Cu2     Cu   0.64866 0.61314 0.36164 1.000
Cu3     Cu   0.84303 0.62334 0.11752 1.000
Cu4     Cu   0.82467 0.34466 0.38422 1.000
Cu5     Cu   0.71919 0.37344 0.12366 1.000
Cu6     Cu   0.91275 0.15125 0.13458 1.000
Cu7     Cu   0.68153 0.04485 0.47857 1.000
Cu8     Cu   0.67661 0.95288 0.16887 1.000
Cu9     Cu   0.93724 0.78576 0.33749 1.000
Cu10    Cu   0.3629 0.92056 0.96797 1.000
Cu11    Cu   0.22902 0.87536 0.66227 1.000
Cu12    Cu   0.36432 0.51395 0.46734 1.000
Cu13    Cu   0.02067 0.63166 0.88619 1.000
Cu14    Cu   0.8222 0.27668 0.76803 1.000
Cu15    Cu   0.4944 0.36 0.69489 1.000
Cu16    Cu   0.35568 0.85433 0.36968 1.000
Cu17    Cu   0.15029 0.8049 0.14277 1.000
Cu18    Cu   0.38126 0.45575 0.16583 1.000
Cu19    Cu   0.1495 0.60666 0.37702 1.000
Cu20    Cu   0.60124 0.69988 0.92666 1.000
Cu21    Cu   0.79567 0.67326 0.63051 1.000
Cu22    Cu   0.29958 0.53953 0.90254 1.000
Cu23    Cu   0.03937 0.45055 0.62421 1.000
Cu24    Cu   0.36699 0.10114 0.65715 1.000
Cu25    Cu   0.14129 0.14566 0.83688 1.000
Cu26    Cu   0.51728 0.8348 0.64748 1.000
Cu27    Cu   0.88424 0.90254 0.92691 1.000
Cu28    Cu   0.55043 0.33975 0.36769 1.000
Cu29    Cu   0.06431 0.39572 0.03524 1.000
Cu30    Cu   0.39599 0.19284 0.17884 1.000
Cu31    Cu   0.56259 0.16905 0.8595 1.000
Cu32    Cu   0.03758 0.10627 0.53066 1.000
O33     O    0.75506 0.76635 0.25268 1.000
O34     O    0.51182 0.45906 0.94314 1.000
O35     O    0.48181 0.99498 0.45539 1.000
O36     O    0.92637 0.55158 0.4775 1.000
O37     O    0.52552 0.03157 0.02673 1.000
O38     O    0.69647 0.17442 0.26292 1.000
O39     O    0.70188 0.80236 0.7721 1.000
O40     O    0.23271 0.73636 0.84826 1.000
O41     O    0.87798 0.45275 0.93972 1.000
O42     O    0.31328 0.68003 0.21321 1.000
O43     O    0.06288 0.85687 0.51358 1.000
O44     O    0.18961 0.34564 0.76477 1.000
O45     O    0.04839 0.00801 0.9995 1.000
O46     O    0.17784 0.22538 0.14118 1.000
O47     O    0.84649 0.20834 0.55478 1.000
O48     O    0.59025 0.48852 0.55533 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.262'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18463 0.31502 0.33719 1.000
Cu2     Cu   0.64794 0.61299 0.36152 1.000
Cu3     Cu   0.84315 0.62324 0.11734 1.000
Cu4     Cu   0.82544 0.34511 0.38449 1.000
Cu5     Cu   0.71849 0.37276 0.12457 1.000
Cu6     Cu   0.91229 0.15158 0.13405 1.000
Cu7     Cu   0.68215 0.04465 0.47882 1.000
Cu8     Cu   0.67725 0.95247 0.16936 1.000
Cu9     Cu   0.93703 0.78555 0.33804 1.000
Cu10    Cu   0.36291 0.92154 0.96715 1.000
Cu11    Cu   0.22874 0.87576 0.66277 1.000
Cu12    Cu   0.36448 0.51485 0.46862 1.000
Cu13    Cu   0.0198 0.63192 0.88667 1.000
Cu14    Cu   0.82321 0.27559 0.76823 1.000
Cu15    Cu   0.49399 0.3608 0.6947 1.000
Cu16    Cu   0.35613 0.85433 0.36957 1.000
Cu17    Cu   0.15039 0.80508 0.1426 1.000
Cu18    Cu   0.38102 0.4563 0.16498 1.000
Cu19    Cu   0.14952 0.60585 0.37709 1.000
Cu20    Cu   0.60148 0.69979 0.92569 1.000
Cu21    Cu   0.79606 0.67306 0.63115 1.000
Cu22    Cu   0.29932 0.54019 0.90309 1.000
Cu23    Cu   0.03913 0.45082 0.62384 1.000
Cu24    Cu   0.36623 0.10115 0.6568 1.000
Cu25    Cu   0.14094 0.1455 0.83608 1.000
Cu26    Cu   0.51648 0.83291 0.6475 1.000
Cu27    Cu   0.88392 0.90313 0.92697 1.000
Cu28    Cu   0.55101 0.33988 0.36693 1.000
Cu29    Cu   0.06515 0.39565 0.03506 1.000
Cu30    Cu   0.39559 0.19294 0.17884 1.000
Cu31    Cu   0.56298 0.16926 0.85917 1.000
Cu32    Cu   0.03791 0.10528 0.53128 1.000
O33     O    0.75615 0.76584 0.25234 1.000
O34     O    0.51162 0.45948 0.94343 1.000
O35     O    0.48261 0.9957 0.45591 1.000
O36     O    0.92524 0.55221 0.47716 1.000
O37     O    0.52602 0.03055 0.02841 1.000
O38     O    0.69635 0.17448 0.26322 1.000
O39     O    0.70162 0.80347 0.7711 1.000
O40     O    0.2335 0.7363 0.84798 1.000
O41     O    0.87768 0.45291 0.94106 1.000
O42     O    0.31367 0.68026 0.21235 1.000
O43     O    0.06264 0.85569 0.51295 1.000
O44     O    0.1885 0.34671 0.76552 1.000
O45     O    0.04935 0.00712 0.99893 1.000
O46     O    0.17764 0.22543 0.14056 1.000
O47     O    0.84868 0.20725 0.55536 1.000
O48     O    0.59007 0.48839 0.55523 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.263'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18421 0.31538 0.33688 1.000
Cu2     Cu   0.6472 0.61283 0.36142 1.000
Cu3     Cu   0.84328 0.62314 0.11713 1.000
Cu4     Cu   0.82623 0.34557 0.38475 1.000
Cu5     Cu   0.71778 0.37208 0.12548 1.000
Cu6     Cu   0.91184 0.15191 0.13352 1.000
Cu7     Cu   0.68281 0.04446 0.47909 1.000
Cu8     Cu   0.6779 0.95206 0.16985 1.000
Cu9     Cu   0.93687 0.78538 0.33864 1.000
Cu10    Cu   0.36289 0.9225 0.96629 1.000
Cu11    Cu   0.22844 0.87613 0.66327 1.000
Cu12    Cu   0.36467 0.51574 0.46994 1.000
Cu13    Cu   0.01894 0.63218 0.88714 1.000
Cu14    Cu   0.82423 0.27451 0.76844 1.000
Cu15    Cu   0.49356 0.3616 0.69452 1.000
Cu16    Cu   0.35658 0.85432 0.36943 1.000
Cu17    Cu   0.15048 0.80528 0.1424 1.000
Cu18    Cu   0.38078 0.45688 0.16413 1.000
Cu19    Cu   0.14951 0.60504 0.37714 1.000
Cu20    Cu   0.6017 0.69968 0.92472 1.000
Cu21    Cu   0.79647 0.67284 0.63178 1.000
Cu22    Cu   0.29907 0.54084 0.90363 1.000
Cu23    Cu   0.03892 0.45108 0.62347 1.000
Cu24    Cu   0.36549 0.10117 0.65643 1.000
Cu25    Cu   0.14057 0.14534 0.83528 1.000
Cu26    Cu   0.51567 0.83102 0.64752 1.000
Cu27    Cu   0.88357 0.9037 0.92701 1.000
Cu28    Cu   0.55159 0.33999 0.36617 1.000
Cu29    Cu   0.066 0.39555 0.03489 1.000
Cu30    Cu   0.3952 0.19301 0.17883 1.000
Cu31    Cu   0.56338 0.16946 0.85884 1.000
Cu32    Cu   0.03826 0.10425 0.5319 1.000
O33     O    0.75708 0.76532 0.25194 1.000
O34     O    0.5114 0.45994 0.94374 1.000
O35     O    0.48334 0.99644 0.45651 1.000
O36     O    0.92407 0.55285 0.4768 1.000
O37     O    0.52656 0.02962 0.03016 1.000
O38     O    0.69626 0.17458 0.2635 1.000
O39     O    0.70141 0.80468 0.77011 1.000
O40     O    0.23425 0.73634 0.84772 1.000
O41     O    0.87733 0.45311 0.9424 1.000
O42     O    0.31405 0.68051 0.21158 1.000
O43     O    0.06242 0.85457 0.51227 1.000
O44     O    0.18737 0.34784 0.76624 1.000
O45     O    0.05035 0.00622 0.99838 1.000
O46     O    0.17742 0.22552 0.13994 1.000
O47     O    0.85083 0.20608 0.55601 1.000
O48     O    0.58988 0.48833 0.55503 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.264'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18379 0.31576 0.33658 1.000
Cu2     Cu   0.64645 0.61266 0.36132 1.000
Cu3     Cu   0.84341 0.62302 0.1169 1.000
Cu4     Cu   0.82704 0.34606 0.38501 1.000
Cu5     Cu   0.71705 0.37139 0.12637 1.000
Cu6     Cu   0.91139 0.15222 0.13298 1.000
Cu7     Cu   0.6835 0.0443 0.47938 1.000
Cu8     Cu   0.67855 0.95164 0.17033 1.000
Cu9     Cu   0.93675 0.78523 0.33929 1.000
Cu10    Cu   0.36284 0.92343 0.9654 1.000
Cu11    Cu   0.22812 0.87647 0.66378 1.000
Cu12    Cu   0.36489 0.51664 0.47128 1.000
Cu13    Cu   0.01808 0.63246 0.88761 1.000
Cu14    Cu   0.82525 0.27342 0.76866 1.000
Cu15    Cu   0.49313 0.36242 0.69435 1.000
Cu16    Cu   0.35704 0.85427 0.36929 1.000
Cu17    Cu   0.15055 0.8055 0.14219 1.000
Cu18    Cu   0.38055 0.45749 0.16327 1.000
Cu19    Cu   0.14948 0.60423 0.37718 1.000
Cu20    Cu   0.60191 0.69953 0.92375 1.000
Cu21    Cu   0.7969 0.6726 0.6324 1.000
Cu22    Cu   0.29883 0.54148 0.90416 1.000
Cu23    Cu   0.03874 0.45132 0.6231 1.000
Cu24    Cu   0.36474 0.1012 0.65605 1.000
Cu25    Cu   0.14021 0.14518 0.83448 1.000
Cu26    Cu   0.51486 0.82913 0.64753 1.000
Cu27    Cu   0.8832 0.90426 0.92703 1.000
Cu28    Cu   0.55216 0.3401 0.36541 1.000
Cu29    Cu   0.06687 0.39543 0.03474 1.000
Cu30    Cu   0.39482 0.19305 0.17881 1.000
Cu31    Cu   0.56378 0.16966 0.85853 1.000
Cu32    Cu   0.03862 0.10319 0.53253 1.000
O33     O    0.75784 0.76481 0.25147 1.000
O34     O    0.51117 0.46042 0.94409 1.000
O35     O    0.48398 0.99719 0.45718 1.000
O36     O    0.92286 0.55348 0.47644 1.000
O37     O    0.52713 0.02879 0.03196 1.000
O38     O    0.69623 0.1747 0.26375 1.000
O39     O    0.70127 0.80596 0.76914 1.000
O40     O    0.23494 0.73648 0.84745 1.000
O41     O    0.87693 0.45336 0.94376 1.000
O42     O    0.3144 0.68078 0.21089 1.000
O43     O    0.0622 0.85351 0.51156 1.000
O44     O    0.18622 0.34901 0.76692 1.000
O45     O    0.05137 0.0053 0.99786 1.000
O46     O    0.17721 0.22565 0.13933 1.000
O47     O    0.85294 0.20484 0.55673 1.000
O48     O    0.58967 0.48833 0.55472 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.265'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18336 0.31614 0.3363 1.000
Cu2     Cu   0.64569 0.61249 0.36124 1.000
Cu3     Cu   0.84354 0.62288 0.11663 1.000
Cu4     Cu   0.82788 0.34656 0.38526 1.000
Cu5     Cu   0.7163 0.37069 0.12726 1.000
Cu6     Cu   0.91094 0.15253 0.13244 1.000
Cu7     Cu   0.68422 0.04415 0.47968 1.000
Cu8     Cu   0.6792 0.95123 0.17081 1.000
Cu9     Cu   0.93667 0.78511 0.33998 1.000
Cu10    Cu   0.36278 0.92434 0.96448 1.000
Cu11    Cu   0.22777 0.8768 0.66429 1.000
Cu12    Cu   0.36514 0.51753 0.47266 1.000
Cu13    Cu   0.01723 0.63275 0.88807 1.000
Cu14    Cu   0.82628 0.27234 0.76889 1.000
Cu15    Cu   0.49269 0.36326 0.69421 1.000
Cu16    Cu   0.35749 0.85421 0.36914 1.000
Cu17    Cu   0.15062 0.80573 0.14195 1.000
Cu18    Cu   0.38033 0.45812 0.16241 1.000
Cu19    Cu   0.14942 0.60343 0.3772 1.000
Cu20    Cu   0.60211 0.69935 0.92278 1.000
Cu21    Cu   0.79735 0.67235 0.63303 1.000
Cu22    Cu   0.2986 0.54211 0.90469 1.000
Cu23    Cu   0.03858 0.45155 0.62275 1.000
Cu24    Cu   0.364 0.10125 0.65565 1.000
Cu25    Cu   0.13984 0.14501 0.83368 1.000
Cu26    Cu   0.51404 0.82724 0.64753 1.000
Cu27    Cu   0.8828 0.90481 0.92703 1.000
Cu28    Cu   0.55274 0.34021 0.36465 1.000
Cu29    Cu   0.06775 0.39529 0.0346 1.000
Cu30    Cu   0.39444 0.19306 0.17877 1.000
Cu31    Cu   0.5642 0.16984 0.85823 1.000
Cu32    Cu   0.039 0.10208 0.53317 1.000
O33     O    0.75844 0.7643 0.25093 1.000
O34     O    0.51093 0.46093 0.94447 1.000
O35     O    0.48452 0.99795 0.45793 1.000
O36     O    0.92163 0.5541 0.47607 1.000
O37     O    0.52773 0.02806 0.03381 1.000
O38     O    0.69625 0.17485 0.26397 1.000
O39     O    0.70119 0.80732 0.7682 1.000
O40     O    0.23559 0.73672 0.84719 1.000
O41     O    0.87649 0.45365 0.94512 1.000
O42     O    0.31473 0.68108 0.21028 1.000
O43     O    0.062 0.8525 0.51081 1.000
O44     O    0.18506 0.35022 0.76758 1.000
O45     O    0.05243 0.00437 0.99737 1.000
O46     O    0.17698 0.22582 0.13874 1.000
O47     O    0.85498 0.20354 0.5575 1.000
O48     O    0.58945 0.48839 0.55431 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.266'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18293 0.31653 0.33603 1.000
Cu2     Cu   0.64492 0.6123 0.36117 1.000
Cu3     Cu   0.84368 0.62273 0.11634 1.000
Cu4     Cu   0.82874 0.34708 0.38552 1.000
Cu5     Cu   0.71554 0.36999 0.12813 1.000
Cu6     Cu   0.9105 0.15283 0.13189 1.000
Cu7     Cu   0.68498 0.04403 0.48001 1.000
Cu8     Cu   0.67986 0.95081 0.17129 1.000
Cu9     Cu   0.93664 0.78501 0.34073 1.000
Cu10    Cu   0.36269 0.92524 0.96353 1.000
Cu11    Cu   0.2274 0.8771 0.6648 1.000
Cu12    Cu   0.36542 0.51842 0.47406 1.000
Cu13    Cu   0.01637 0.63306 0.88852 1.000
Cu14    Cu   0.82732 0.27126 0.76912 1.000
Cu15    Cu   0.49223 0.3641 0.69407 1.000
Cu16    Cu   0.35795 0.85412 0.36897 1.000
Cu17    Cu   0.15067 0.80597 0.14169 1.000
Cu18    Cu   0.38012 0.45878 0.16154 1.000
Cu19    Cu   0.14933 0.60263 0.37721 1.000
Cu20    Cu   0.60231 0.69914 0.92181 1.000
Cu21    Cu   0.79782 0.67209 0.63364 1.000
Cu22    Cu   0.29839 0.54273 0.90521 1.000
Cu23    Cu   0.03846 0.45178 0.6224 1.000
Cu24    Cu   0.36326 0.10131 0.65524 1.000
Cu25    Cu   0.13946 0.14485 0.83289 1.000
Cu26    Cu   0.51322 0.82534 0.64752 1.000
Cu27    Cu   0.88237 0.90536 0.92701 1.000
Cu28    Cu   0.5533 0.3403 0.36389 1.000
Cu29    Cu   0.06864 0.39514 0.03447 1.000
Cu30    Cu   0.39407 0.19304 0.17872 1.000
Cu31    Cu   0.56461 0.17001 0.85794 1.000
Cu32    Cu   0.0394 0.10094 0.5338 1.000
O33     O    0.75886 0.76379 0.25033 1.000
O34     O    0.51067 0.46148 0.94487 1.000
O35     O    0.48495 0.99871 0.45875 1.000
O36     O    0.92036 0.55472 0.47569 1.000
O37     O    0.52834 0.02744 0.03569 1.000
O38     O    0.69631 0.17504 0.26417 1.000
O39     O    0.70118 0.80876 0.76729 1.000
O40     O    0.23618 0.73707 0.84694 1.000
O41     O    0.876 0.45399 0.9465 1.000
O42     O    0.31503 0.68141 0.20976 1.000
O43     O    0.06182 0.85156 0.51003 1.000
O44     O    0.18388 0.35148 0.76821 1.000
O45     O    0.05352 0.00343 0.99691 1.000
O46     O    0.17676 0.22603 0.13817 1.000
O47     O    0.85696 0.2022 0.55832 1.000
O48     O    0.58921 0.48851 0.5538 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.267'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18249 0.31693 0.33577 1.000
Cu2     Cu   0.64413 0.61212 0.36111 1.000
Cu3     Cu   0.84383 0.62256 0.11603 1.000
Cu4     Cu   0.82963 0.34762 0.38577 1.000
Cu5     Cu   0.71476 0.36928 0.12899 1.000
Cu6     Cu   0.91006 0.15312 0.13134 1.000
Cu7     Cu   0.68577 0.04392 0.48035 1.000
Cu8     Cu   0.68052 0.95038 0.17177 1.000
Cu9     Cu   0.93665 0.78495 0.34151 1.000
Cu10    Cu   0.36257 0.92611 0.96255 1.000
Cu11    Cu   0.227 0.87737 0.66532 1.000
Cu12    Cu   0.36572 0.51931 0.47549 1.000
Cu13    Cu   0.01552 0.63338 0.88896 1.000
Cu14    Cu   0.82837 0.27017 0.76936 1.000
Cu15    Cu   0.49176 0.36495 0.69396 1.000
Cu16    Cu   0.35842 0.85401 0.36879 1.000
Cu17    Cu   0.15071 0.80623 0.14141 1.000
Cu18    Cu   0.3799 0.45946 0.16066 1.000
Cu19    Cu   0.14922 0.60183 0.3772 1.000
Cu20    Cu   0.60249 0.69889 0.92084 1.000
Cu21    Cu   0.79831 0.67181 0.63426 1.000
Cu22    Cu   0.29818 0.54333 0.90572 1.000
Cu23    Cu   0.03836 0.452 0.62205 1.000
Cu24    Cu   0.36254 0.10138 0.65481 1.000
Cu25    Cu   0.13907 0.14468 0.83209 1.000
Cu26    Cu   0.51238 0.82343 0.64751 1.000
Cu27    Cu   0.88192 0.90589 0.92697 1.000
Cu28    Cu   0.55387 0.34039 0.36313 1.000
Cu29    Cu   0.06955 0.39496 0.03435 1.000
Cu30    Cu   0.3937 0.19299 0.17864 1.000
Cu31    Cu   0.56504 0.17016 0.85767 1.000
Cu32    Cu   0.03982 0.09976 0.53444 1.000
O33     O    0.7591 0.76327 0.24967 1.000
O34     O    0.5104 0.46205 0.94531 1.000
O35     O    0.48528 0.99947 0.45964 1.000
O36     O    0.91907 0.55531 0.47532 1.000
O37     O    0.52896 0.02692 0.03759 1.000
O38     O    0.69643 0.17525 0.26436 1.000
O39     O    0.70123 0.81027 0.76641 1.000
O40     O    0.23671 0.73753 0.84668 1.000
O41     O    0.87548 0.45436 0.94788 1.000
O42     O    0.31532 0.68177 0.20933 1.000
O43     O    0.06167 0.85069 0.50923 1.000
O44     O    0.18268 0.35277 0.76881 1.000
O45     O    0.05462 0.00248 0.99648 1.000
O46     O    0.17653 0.22627 0.13761 1.000
O47     O    0.85885 0.20082 0.55918 1.000
O48     O    0.58896 0.4887 0.55318 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.268'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18204 0.31734 0.33552 1.000
Cu2     Cu   0.64333 0.61193 0.36106 1.000
Cu3     Cu   0.84398 0.62238 0.11569 1.000
Cu4     Cu   0.83055 0.34818 0.38602 1.000
Cu5     Cu   0.71396 0.36858 0.12983 1.000
Cu6     Cu   0.90963 0.1534 0.13078 1.000
Cu7     Cu   0.6866 0.04383 0.4807 1.000
Cu8     Cu   0.68118 0.94995 0.17225 1.000
Cu9     Cu   0.9367 0.78492 0.34235 1.000
Cu10    Cu   0.36244 0.92697 0.96153 1.000
Cu11    Cu   0.22657 0.87762 0.66584 1.000
Cu12    Cu   0.36605 0.52021 0.47695 1.000
Cu13    Cu   0.01467 0.63371 0.8894 1.000
Cu14    Cu   0.82943 0.26909 0.76961 1.000
Cu15    Cu   0.49128 0.36581 0.69386 1.000
Cu16    Cu   0.35889 0.85388 0.3686 1.000
Cu17    Cu   0.15074 0.80651 0.14111 1.000
Cu18    Cu   0.3797 0.46017 0.15978 1.000
Cu19    Cu   0.14908 0.60104 0.37717 1.000
Cu20    Cu   0.60267 0.69862 0.91987 1.000
Cu21    Cu   0.79881 0.67152 0.63487 1.000
Cu22    Cu   0.29799 0.54393 0.90622 1.000
Cu23    Cu   0.03829 0.45221 0.62171 1.000
Cu24    Cu   0.36182 0.10146 0.65437 1.000
Cu25    Cu   0.13868 0.1445 0.8313 1.000
Cu26    Cu   0.51154 0.82153 0.64748 1.000
Cu27    Cu   0.88144 0.90642 0.92691 1.000
Cu28    Cu   0.55442 0.34047 0.36238 1.000
Cu29    Cu   0.07046 0.39477 0.03424 1.000
Cu30    Cu   0.39334 0.19292 0.17856 1.000
Cu31    Cu   0.56547 0.1703 0.85742 1.000
Cu32    Cu   0.04027 0.09853 0.53509 1.000
O33     O    0.75918 0.76274 0.24896 1.000
O34     O    0.51012 0.46265 0.94577 1.000
O35     O    0.48549 0.00022 0.46059 1.000
O36     O    0.91777 0.55588 0.47496 1.000
O37     O    0.52958 0.02652 0.0395 1.000
O38     O    0.69661 0.17548 0.26453 1.000
O39     O    0.70134 0.81185 0.76557 1.000
O40     O    0.23719 0.7381 0.84643 1.000
O41     O    0.87491 0.45477 0.94928 1.000
O42     O    0.31558 0.68216 0.20899 1.000
O43     O    0.06156 0.84988 0.50842 1.000
O44     O    0.18146 0.3541 0.76938 1.000
O45     O    0.05575 0.00152 0.99608 1.000
O46     O    0.1763 0.22654 0.13708 1.000
O47     O    0.86064 0.19942 0.56008 1.000
O48     O    0.5887 0.48895 0.55247 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.269'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18159 0.31776 0.33528 1.000
Cu2     Cu   0.64253 0.61174 0.36102 1.000
Cu3     Cu   0.84413 0.62217 0.11532 1.000
Cu4     Cu   0.83149 0.34874 0.38628 1.000
Cu5     Cu   0.71316 0.36787 0.13066 1.000
Cu6     Cu   0.9092 0.15368 0.13022 1.000
Cu7     Cu   0.68746 0.04376 0.48108 1.000
Cu8     Cu   0.68185 0.94952 0.17274 1.000
Cu9     Cu   0.93679 0.78491 0.34322 1.000
Cu10    Cu   0.3623 0.9278 0.96049 1.000
Cu11    Cu   0.22611 0.87784 0.66637 1.000
Cu12    Cu   0.3664 0.5211 0.47843 1.000
Cu13    Cu   0.01383 0.63406 0.88983 1.000
Cu14    Cu   0.8305 0.26801 0.76987 1.000
Cu15    Cu   0.49079 0.36667 0.69378 1.000
Cu16    Cu   0.35937 0.85373 0.3684 1.000
Cu17    Cu   0.15076 0.8068 0.14079 1.000
Cu18    Cu   0.3795 0.4609 0.1589 1.000
Cu19    Cu   0.14892 0.60025 0.37713 1.000
Cu20    Cu   0.60284 0.69832 0.91889 1.000
Cu21    Cu   0.79934 0.67122 0.63548 1.000
Cu22    Cu   0.29782 0.54451 0.90671 1.000
Cu23    Cu   0.03824 0.45241 0.62137 1.000
Cu24    Cu   0.36111 0.10156 0.65391 1.000
Cu25    Cu   0.13829 0.14433 0.83051 1.000
Cu26    Cu   0.51069 0.81962 0.64745 1.000
Cu27    Cu   0.88093 0.90694 0.92683 1.000
Cu28    Cu   0.55497 0.34055 0.36163 1.000
Cu29    Cu   0.07138 0.39456 0.03414 1.000
Cu30    Cu   0.39298 0.19282 0.17845 1.000
Cu31    Cu   0.5659 0.17042 0.85718 1.000
Cu32    Cu   0.04075 0.09726 0.53573 1.000
O33     O    0.75909 0.76221 0.24821 1.000
O34     O    0.50984 0.46329 0.94627 1.000
O35     O    0.48558 0.00096 0.4616 1.000
O36     O    0.91645 0.55643 0.47461 1.000
O37     O    0.53019 0.02622 0.04141 1.000
O38     O    0.69684 0.17575 0.26468 1.000
O39     O    0.70152 0.81348 0.76477 1.000
O40     O    0.23761 0.73878 0.84617 1.000
O41     O    0.87432 0.45522 0.95069 1.000
O42     O    0.31582 0.68258 0.20874 1.000
O43     O    0.06149 0.84914 0.5076 1.000
O44     O    0.18023 0.35546 0.76993 1.000
O45     O    0.05689 0.00054 0.99571 1.000
O46     O    0.17608 0.22684 0.13658 1.000
O47     O    0.86232 0.19801 0.56101 1.000
O48     O    0.58843 0.48925 0.55166 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.270'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18113 0.31819 0.33505 1.000
Cu2     Cu   0.64171 0.61154 0.36098 1.000
Cu3     Cu   0.84429 0.62195 0.11492 1.000
Cu4     Cu   0.83245 0.34932 0.38654 1.000
Cu5     Cu   0.71233 0.36715 0.13147 1.000
Cu6     Cu   0.90879 0.15394 0.12965 1.000
Cu7     Cu   0.68835 0.0437 0.48147 1.000
Cu8     Cu   0.68252 0.94909 0.17322 1.000
Cu9     Cu   0.93691 0.78493 0.34413 1.000
Cu10    Cu   0.36213 0.92863 0.95942 1.000
Cu11    Cu   0.22563 0.87804 0.66689 1.000
Cu12    Cu   0.36679 0.52199 0.47994 1.000
Cu13    Cu   0.01299 0.63442 0.89025 1.000
Cu14    Cu   0.83158 0.26693 0.77014 1.000
Cu15    Cu   0.49028 0.36754 0.69372 1.000
Cu16    Cu   0.35986 0.85356 0.36819 1.000
Cu17    Cu   0.15077 0.8071 0.14044 1.000
Cu18    Cu   0.37932 0.46165 0.15803 1.000
Cu19    Cu   0.14874 0.59947 0.37708 1.000
Cu20    Cu   0.603 0.69799 0.91791 1.000
Cu21    Cu   0.79987 0.67091 0.63609 1.000
Cu22    Cu   0.29765 0.54509 0.90719 1.000
Cu23    Cu   0.03821 0.45261 0.62103 1.000
Cu24    Cu   0.36041 0.10168 0.65344 1.000
Cu25    Cu   0.13789 0.14416 0.82972 1.000
Cu26    Cu   0.50983 0.81771 0.6474 1.000
Cu27    Cu   0.88041 0.90745 0.92673 1.000
Cu28    Cu   0.55551 0.34062 0.36088 1.000
Cu29    Cu   0.07231 0.39434 0.03405 1.000
Cu30    Cu   0.39263 0.19269 0.17833 1.000
Cu31    Cu   0.56634 0.17053 0.85695 1.000
Cu32    Cu   0.04127 0.09595 0.53638 1.000
O33     O    0.75886 0.76167 0.24742 1.000
O34     O    0.50955 0.46395 0.94678 1.000
O35     O    0.48556 0.00169 0.46267 1.000
O36     O    0.91512 0.55693 0.47428 1.000
O37     O    0.53076 0.02603 0.0433 1.000
O38     O    0.69714 0.17603 0.26483 1.000
O39     O    0.70175 0.81517 0.76401 1.000
O40     O    0.23797 0.73955 0.84592 1.000
O41     O    0.8737 0.4557 0.95211 1.000
O42     O    0.31603 0.68304 0.20858 1.000
O43     O    0.06147 0.84847 0.50679 1.000
O44     O    0.17897 0.35684 0.77045 1.000
O45     O    0.05804 0.99955 0.99537 1.000
O46     O    0.17587 0.22716 0.13611 1.000
O47     O    0.86388 0.1966 0.56196 1.000
O48     O    0.58814 0.48961 0.55077 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.271'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18067 0.31862 0.33483 1.000
Cu2     Cu   0.64089 0.61135 0.36096 1.000
Cu3     Cu   0.84444 0.62171 0.1145 1.000
Cu4     Cu   0.83343 0.34991 0.3868 1.000
Cu5     Cu   0.7115 0.36644 0.13226 1.000
Cu6     Cu   0.90837 0.15419 0.12908 1.000
Cu7     Cu   0.68928 0.04367 0.48187 1.000
Cu8     Cu   0.68319 0.94866 0.1737 1.000
Cu9     Cu   0.93706 0.78498 0.34508 1.000
Cu10    Cu   0.36196 0.92943 0.95833 1.000
Cu11    Cu   0.22512 0.8782 0.66742 1.000
Cu12    Cu   0.36719 0.52287 0.48147 1.000
Cu13    Cu   0.01217 0.63479 0.89065 1.000
Cu14    Cu   0.83266 0.26585 0.77042 1.000
Cu15    Cu   0.48977 0.36842 0.69367 1.000
Cu16    Cu   0.36036 0.85338 0.36798 1.000
Cu17    Cu   0.15076 0.80742 0.14008 1.000
Cu18    Cu   0.37913 0.46242 0.15715 1.000
Cu19    Cu   0.14853 0.5987 0.37701 1.000
Cu20    Cu   0.60316 0.69763 0.91692 1.000
Cu21    Cu   0.80043 0.6706 0.63669 1.000
Cu22    Cu   0.29749 0.54565 0.90766 1.000
Cu23    Cu   0.03821 0.4528 0.6207 1.000
Cu24    Cu   0.35972 0.1018 0.65295 1.000
Cu25    Cu   0.13749 0.14399 0.82894 1.000
Cu26    Cu   0.50896 0.8158 0.64735 1.000
Cu27    Cu   0.87986 0.90796 0.92661 1.000
Cu28    Cu   0.55603 0.34068 0.36015 1.000
Cu29    Cu   0.07324 0.3941 0.03396 1.000
Cu30    Cu   0.39228 0.19253 0.1782 1.000
Cu31    Cu   0.56679 0.17062 0.85675 1.000
Cu32    Cu   0.04181 0.09459 0.53703 1.000
O33     O    0.75848 0.76111 0.2466 1.000
O34     O    0.50925 0.46465 0.94733 1.000
O35     O    0.48543 0.00241 0.4638 1.000
O36     O    0.9138 0.5574 0.47397 1.000
O37     O    0.53129 0.02596 0.04517 1.000
O38     O    0.6975 0.17634 0.26496 1.000
O39     O    0.70206 0.81691 0.76331 1.000
O40     O    0.23828 0.74043 0.84568 1.000
O41     O    0.87306 0.45622 0.95355 1.000
O42     O    0.31621 0.68352 0.20852 1.000
O43     O    0.0615 0.84788 0.50599 1.000
O44     O    0.1777 0.35825 0.77094 1.000
O45     O    0.05919 0.99854 0.99506 1.000
O46     O    0.17566 0.2275 0.13568 1.000
O47     O    0.8653 0.1952 0.56294 1.000
O48     O    0.58784 0.49002 0.54979 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.272'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.18021 0.31906 0.33462 1.000
Cu2     Cu   0.64006 0.61116 0.36094 1.000
Cu3     Cu   0.8446 0.62145 0.11406 1.000
Cu4     Cu   0.83444 0.35051 0.38707 1.000
Cu5     Cu   0.71066 0.36573 0.13302 1.000
Cu6     Cu   0.90797 0.15443 0.12851 1.000
Cu7     Cu   0.69023 0.04365 0.4823 1.000
Cu8     Cu   0.68387 0.94823 0.17419 1.000
Cu9     Cu   0.93723 0.78505 0.34605 1.000
Cu10    Cu   0.36177 0.93023 0.95721 1.000
Cu11    Cu   0.22458 0.87835 0.66794 1.000
Cu12    Cu   0.36761 0.52376 0.48301 1.000
Cu13    Cu   0.01134 0.63518 0.89105 1.000
Cu14    Cu   0.83374 0.26478 0.77071 1.000
Cu15    Cu   0.48925 0.3693 0.69365 1.000
Cu16    Cu   0.36087 0.85318 0.36775 1.000
Cu17    Cu   0.15075 0.80776 0.13969 1.000
Cu18    Cu   0.37896 0.4632 0.15628 1.000
Cu19    Cu   0.1483 0.59793 0.37692 1.000
Cu20    Cu   0.60331 0.69724 0.91593 1.000
Cu21    Cu   0.80099 0.67027 0.6373 1.000
Cu22    Cu   0.29734 0.5462 0.90812 1.000
Cu23    Cu   0.03823 0.45299 0.62037 1.000
Cu24    Cu   0.35905 0.10195 0.65246 1.000
Cu25    Cu   0.13708 0.14382 0.82816 1.000
Cu26    Cu   0.50808 0.81389 0.64729 1.000
Cu27    Cu   0.87929 0.90846 0.92648 1.000
Cu28    Cu   0.55654 0.34073 0.35942 1.000
Cu29    Cu   0.07417 0.39386 0.03388 1.000
Cu30    Cu   0.39194 0.19235 0.17805 1.000
Cu31    Cu   0.56723 0.1707 0.85656 1.000
Cu32    Cu   0.04239 0.09319 0.53767 1.000
O33     O    0.75799 0.76054 0.24578 1.000
O34     O    0.50895 0.46538 0.94789 1.000
O35     O    0.48518 0.0031 0.46498 1.000
O36     O    0.91248 0.55783 0.47368 1.000
O37     O    0.53176 0.02599 0.047 1.000
O38     O    0.69793 0.17666 0.26509 1.000
O39     O    0.70242 0.81868 0.76265 1.000
O40     O    0.23853 0.7414 0.84544 1.000
O41     O    0.87241 0.45676 0.95499 1.000
O42     O    0.31637 0.68405 0.20854 1.000
O43     O    0.0616 0.84736 0.50521 1.000
O44     O    0.17641 0.35967 0.77141 1.000
O45     O    0.06033 0.99752 0.99479 1.000
O46     O    0.17547 0.22785 0.13529 1.000
O47     O    0.86657 0.19382 0.56392 1.000
O48     O    0.58753 0.49047 0.54873 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.273'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17974 0.3195 0.33443 1.000
Cu2     Cu   0.63923 0.61097 0.36092 1.000
Cu3     Cu   0.84476 0.62117 0.1136 1.000
Cu4     Cu   0.83546 0.35112 0.38734 1.000
Cu5     Cu   0.70982 0.36503 0.13376 1.000
Cu6     Cu   0.90758 0.15466 0.12793 1.000
Cu7     Cu   0.6912 0.04365 0.48273 1.000
Cu8     Cu   0.68455 0.9478 0.17467 1.000
Cu9     Cu   0.93742 0.78515 0.34704 1.000
Cu10    Cu   0.36157 0.931 0.95607 1.000
Cu11    Cu   0.22402 0.87846 0.66846 1.000
Cu12    Cu   0.36805 0.52464 0.48457 1.000
Cu13    Cu   0.01054 0.63558 0.89143 1.000
Cu14    Cu   0.83483 0.26371 0.77101 1.000
Cu15    Cu   0.48872 0.37018 0.69365 1.000
Cu16    Cu   0.36139 0.85296 0.36752 1.000
Cu17    Cu   0.15072 0.80811 0.13928 1.000
Cu18    Cu   0.3788 0.464 0.15542 1.000
Cu19    Cu   0.14805 0.59717 0.37682 1.000
Cu20    Cu   0.60346 0.69683 0.91493 1.000
Cu21    Cu   0.80157 0.66995 0.6379 1.000
Cu22    Cu   0.2972 0.54674 0.90856 1.000
Cu23    Cu   0.03826 0.45318 0.62004 1.000
Cu24    Cu   0.35839 0.1021 0.65194 1.000
Cu25    Cu   0.13668 0.14365 0.82738 1.000
Cu26    Cu   0.50721 0.81198 0.64722 1.000
Cu27    Cu   0.8787 0.90896 0.92632 1.000
Cu28    Cu   0.55704 0.34078 0.3587 1.000
Cu29    Cu   0.07509 0.3936 0.03381 1.000
Cu30    Cu   0.39161 0.19214 0.17788 1.000
Cu31    Cu   0.56768 0.17076 0.85639 1.000
Cu32    Cu   0.043 0.09174 0.53831 1.000
O33     O    0.75738 0.75996 0.24496 1.000
O34     O    0.50866 0.46615 0.94848 1.000
O35     O    0.48483 0.00378 0.4662 1.000
O36     O    0.91118 0.5582 0.47342 1.000
O37     O    0.53217 0.02613 0.04877 1.000
O38     O    0.69842 0.177 0.26522 1.000
O39     O    0.70283 0.82048 0.76205 1.000
O40     O    0.23874 0.74246 0.8452 1.000
O41     O    0.87175 0.45732 0.95643 1.000
O42     O    0.31649 0.6846 0.20866 1.000
O43     O    0.06178 0.84693 0.50447 1.000
O44     O    0.17512 0.36109 0.77185 1.000
O45     O    0.06146 0.99649 0.99454 1.000
O46     O    0.17529 0.22821 0.13494 1.000
O47     O    0.86769 0.19247 0.56491 1.000
O48     O    0.58721 0.49096 0.5476 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.274'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17927 0.31995 0.33424 1.000
Cu2     Cu   0.6384 0.61079 0.36092 1.000
Cu3     Cu   0.84492 0.62087 0.11312 1.000
Cu4     Cu   0.8365 0.35173 0.38761 1.000
Cu5     Cu   0.70896 0.36433 0.13447 1.000
Cu6     Cu   0.9072 0.15488 0.12734 1.000
Cu7     Cu   0.6922 0.04366 0.48318 1.000
Cu8     Cu   0.68523 0.94738 0.17516 1.000
Cu9     Cu   0.93762 0.78526 0.34805 1.000
Cu10    Cu   0.36137 0.93177 0.95491 1.000
Cu11    Cu   0.22343 0.87855 0.66898 1.000
Cu12    Cu   0.36851 0.52552 0.48614 1.000
Cu13    Cu   0.00974 0.63599 0.8918 1.000
Cu14    Cu   0.83592 0.26265 0.77132 1.000
Cu15    Cu   0.48819 0.37105 0.69367 1.000
Cu16    Cu   0.36192 0.85273 0.36729 1.000
Cu17    Cu   0.15069 0.80847 0.13885 1.000
Cu18    Cu   0.37864 0.46481 0.15457 1.000
Cu19    Cu   0.14778 0.59642 0.37671 1.000
Cu20    Cu   0.6036 0.69639 0.91394 1.000
Cu21    Cu   0.80215 0.66962 0.6385 1.000
Cu22    Cu   0.29706 0.54727 0.90898 1.000
Cu23    Cu   0.03832 0.45337 0.61971 1.000
Cu24    Cu   0.35775 0.10228 0.65142 1.000
Cu25    Cu   0.13627 0.14349 0.82662 1.000
Cu26    Cu   0.50632 0.81008 0.64714 1.000
Cu27    Cu   0.8781 0.90945 0.92615 1.000
Cu28    Cu   0.55752 0.34082 0.358 1.000
Cu29    Cu   0.07601 0.39333 0.03374 1.000
Cu30    Cu   0.39129 0.1919 0.17769 1.000
Cu31    Cu   0.56813 0.1708 0.85624 1.000
Cu32    Cu   0.04365 0.09025 0.53894 1.000
O33     O    0.75669 0.75935 0.24415 1.000
O34     O    0.50837 0.46695 0.94908 1.000
O35     O    0.48439 0.00443 0.46747 1.000
O36     O    0.9099 0.55853 0.47319 1.000
O37     O    0.5325 0.02638 0.05048 1.000
O38     O    0.69899 0.17735 0.26535 1.000
O39     O    0.7033 0.8223 0.76151 1.000
O40     O    0.23889 0.7436 0.84498 1.000
O41     O    0.8711 0.4579 0.95787 1.000
O42     O    0.31657 0.68519 0.20888 1.000
O43     O    0.06203 0.84659 0.50377 1.000
O44     O    0.17381 0.36252 0.77228 1.000
O45     O    0.06256 0.99545 0.99433 1.000
O46     O    0.17514 0.22858 0.13464 1.000
O47     O    0.86865 0.19116 0.5659 1.000
O48     O    0.58688 0.49149 0.54642 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.275'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1788 0.3204 0.33406 1.000
Cu2     Cu   0.63757 0.61062 0.36091 1.000
Cu3     Cu   0.84507 0.62056 0.11262 1.000
Cu4     Cu   0.83756 0.35234 0.38789 1.000
Cu5     Cu   0.70811 0.36364 0.13514 1.000
Cu6     Cu   0.90683 0.15508 0.12676 1.000
Cu7     Cu   0.69321 0.04369 0.48364 1.000
Cu8     Cu   0.68591 0.94696 0.17564 1.000
Cu9     Cu   0.93782 0.7854 0.34906 1.000
Cu10    Cu   0.36117 0.93252 0.95374 1.000
Cu11    Cu   0.22281 0.87861 0.66949 1.000
Cu12    Cu   0.36897 0.5264 0.48772 1.000
Cu13    Cu   0.00896 0.63641 0.89216 1.000
Cu14    Cu   0.837 0.2616 0.77164 1.000
Cu15    Cu   0.48765 0.37193 0.69372 1.000
Cu16    Cu   0.36245 0.85249 0.36705 1.000
Cu17    Cu   0.15064 0.80885 0.13841 1.000
Cu18    Cu   0.3785 0.46564 0.15373 1.000
Cu19    Cu   0.1475 0.59568 0.37658 1.000
Cu20    Cu   0.60373 0.69594 0.91293 1.000
Cu21    Cu   0.80274 0.66929 0.6391 1.000
Cu22    Cu   0.29694 0.54779 0.90937 1.000
Cu23    Cu   0.0384 0.45355 0.61939 1.000
Cu24    Cu   0.35713 0.10246 0.65088 1.000
Cu25    Cu   0.13587 0.14332 0.82586 1.000
Cu26    Cu   0.50544 0.8082 0.64705 1.000
Cu27    Cu   0.87748 0.90993 0.92596 1.000
Cu28    Cu   0.55798 0.34086 0.35732 1.000
Cu29    Cu   0.07692 0.39307 0.03367 1.000
Cu30    Cu   0.39097 0.19165 0.17749 1.000
Cu31    Cu   0.56857 0.17083 0.8561 1.000
Cu32    Cu   0.04433 0.08872 0.53957 1.000
O33     O    0.75593 0.75873 0.24336 1.000
O34     O    0.50809 0.46778 0.9497 1.000
O35     O    0.48386 0.00506 0.46878 1.000
O36     O    0.90864 0.5588 0.473 1.000
O37     O    0.53273 0.02673 0.05212 1.000
O38     O    0.69962 0.1777 0.26549 1.000
O39     O    0.70382 0.82412 0.76103 1.000
O40     O    0.23899 0.7448 0.84478 1.000
O41     O    0.87044 0.45849 0.95931 1.000
O42     O    0.31663 0.68581 0.20918 1.000
O43     O    0.06237 0.84633 0.50313 1.000
O44     O    0.17249 0.36395 0.77268 1.000
O45     O    0.06364 0.9944 0.99415 1.000
O46     O    0.175 0.22894 0.1344 1.000
O47     O    0.86945 0.1899 0.56688 1.000
O48     O    0.58654 0.49204 0.54518 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.276'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17834 0.32085 0.3339 1.000
Cu2     Cu   0.63674 0.61046 0.36091 1.000
Cu3     Cu   0.84522 0.62024 0.11212 1.000
Cu4     Cu   0.83863 0.35295 0.38817 1.000
Cu5     Cu   0.70726 0.36297 0.13579 1.000
Cu6     Cu   0.90647 0.15528 0.12617 1.000
Cu7     Cu   0.69423 0.04373 0.48412 1.000
Cu8     Cu   0.68659 0.94656 0.17612 1.000
Cu9     Cu   0.93802 0.78555 0.35008 1.000
Cu10    Cu   0.36096 0.93325 0.95256 1.000
Cu11    Cu   0.22218 0.87864 0.66999 1.000
Cu12    Cu   0.36945 0.52727 0.4893 1.000
Cu13    Cu   0.00819 0.63683 0.89249 1.000
Cu14    Cu   0.83809 0.26056 0.77198 1.000
Cu15    Cu   0.48711 0.3728 0.69378 1.000
Cu16    Cu   0.363 0.85224 0.36681 1.000
Cu17    Cu   0.15058 0.80923 0.13794 1.000
Cu18    Cu   0.37837 0.46647 0.15291 1.000
Cu19    Cu   0.1472 0.59496 0.37644 1.000
Cu20    Cu   0.60386 0.69546 0.91193 1.000
Cu21    Cu   0.80334 0.66896 0.63969 1.000
Cu22    Cu   0.29682 0.54831 0.90975 1.000
Cu23    Cu   0.03848 0.45373 0.61906 1.000
Cu24    Cu   0.35652 0.10266 0.65033 1.000
Cu25    Cu   0.13546 0.14317 0.82512 1.000
Cu26    Cu   0.50456 0.80632 0.64696 1.000
Cu27    Cu   0.87685 0.9104 0.92575 1.000
Cu28    Cu   0.55841 0.34088 0.35665 1.000
Cu29    Cu   0.07781 0.39279 0.0336 1.000
Cu30    Cu   0.39066 0.19137 0.17728 1.000
Cu31    Cu   0.56902 0.17084 0.85598 1.000
Cu32    Cu   0.04504 0.08716 0.54019 1.000
O33     O    0.75511 0.75808 0.24262 1.000
O34     O    0.50782 0.46864 0.95033 1.000
O35     O    0.48325 0.00566 0.47013 1.000
O36     O    0.90743 0.55902 0.47283 1.000
O37     O    0.53287 0.02717 0.05368 1.000
O38     O    0.70033 0.17806 0.26564 1.000
O39     O    0.70439 0.82594 0.7606 1.000
O40     O    0.23905 0.74605 0.84459 1.000
O41     O    0.8698 0.45909 0.96074 1.000
O42     O    0.31664 0.68646 0.20957 1.000
O43     O    0.06281 0.84616 0.50255 1.000
O44     O    0.17117 0.36536 0.77306 1.000
O45     O    0.06467 0.99334 0.994 1.000
O46     O    0.17489 0.2293 0.13422 1.000
O47     O    0.87008 0.18868 0.56784 1.000
O48     O    0.58619 0.49261 0.54392 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.277'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17787 0.3213 0.33374 1.000
Cu2     Cu   0.63592 0.61031 0.3609 1.000
Cu3     Cu   0.84537 0.6199 0.1116 1.000
Cu4     Cu   0.8397 0.35356 0.38845 1.000
Cu5     Cu   0.70641 0.3623 0.13639 1.000
Cu6     Cu   0.90613 0.15545 0.12559 1.000
Cu7     Cu   0.69526 0.04378 0.4846 1.000
Cu8     Cu   0.68727 0.94616 0.1766 1.000
Cu9     Cu   0.93822 0.78572 0.35109 1.000
Cu10    Cu   0.36075 0.93397 0.95138 1.000
Cu11    Cu   0.22152 0.87865 0.67049 1.000
Cu12    Cu   0.36993 0.52814 0.49088 1.000
Cu13    Cu   0.00744 0.63727 0.89282 1.000
Cu14    Cu   0.83916 0.25954 0.77233 1.000
Cu15    Cu   0.48657 0.37366 0.69387 1.000
Cu16    Cu   0.36355 0.85199 0.36657 1.000
Cu17    Cu   0.15052 0.80963 0.13746 1.000
Cu18    Cu   0.37824 0.4673 0.1521 1.000
Cu19    Cu   0.14689 0.59425 0.37628 1.000
Cu20    Cu   0.60399 0.69496 0.91092 1.000
Cu21    Cu   0.80393 0.66864 0.64029 1.000
Cu22    Cu   0.2967 0.54882 0.9101 1.000
Cu23    Cu   0.03859 0.45392 0.61874 1.000
Cu24    Cu   0.35594 0.10287 0.64977 1.000
Cu25    Cu   0.13506 0.14302 0.82438 1.000
Cu26    Cu   0.50368 0.80446 0.64686 1.000
Cu27    Cu   0.87621 0.91087 0.92553 1.000
Cu28    Cu   0.55883 0.3409 0.356 1.000
Cu29    Cu   0.07869 0.39252 0.03354 1.000
Cu30    Cu   0.39036 0.19107 0.17705 1.000
Cu31    Cu   0.56947 0.17084 0.85589 1.000
Cu32    Cu   0.04578 0.08557 0.5408 1.000
O33     O    0.75425 0.7574 0.24191 1.000
O34     O    0.50756 0.46953 0.95096 1.000
O35     O    0.48257 0.00624 0.4715 1.000
O36     O    0.90625 0.55918 0.47271 1.000
O37     O    0.5329 0.02771 0.05515 1.000
O38     O    0.7011 0.17841 0.2658 1.000
O39     O    0.70499 0.82775 0.76023 1.000
O40     O    0.23907 0.74735 0.84443 1.000
O41     O    0.86918 0.45968 0.96214 1.000
O42     O    0.31662 0.68714 0.21006 1.000
O43     O    0.06334 0.84609 0.50205 1.000
O44     O    0.16985 0.36675 0.77343 1.000
O45     O    0.06567 0.99227 0.99388 1.000
O46     O    0.17481 0.22964 0.1341 1.000
O47     O    0.87055 0.18751 0.56879 1.000
O48     O    0.58584 0.4932 0.54263 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.278'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17741 0.32175 0.3336 1.000
Cu2     Cu   0.63511 0.61017 0.3609 1.000
Cu3     Cu   0.84551 0.61955 0.11108 1.000
Cu4     Cu   0.84079 0.35416 0.38874 1.000
Cu5     Cu   0.70556 0.36165 0.13695 1.000
Cu6     Cu   0.9058 0.15562 0.125 1.000
Cu7     Cu   0.69629 0.04385 0.48509 1.000
Cu8     Cu   0.68793 0.94577 0.17708 1.000
Cu9     Cu   0.9384 0.78591 0.35209 1.000
Cu10    Cu   0.36054 0.93468 0.95018 1.000
Cu11    Cu   0.22084 0.87864 0.67097 1.000
Cu12    Cu   0.37041 0.529 0.49245 1.000
Cu13    Cu   0.00671 0.63772 0.89312 1.000
Cu14    Cu   0.84023 0.25852 0.77268 1.000
Cu15    Cu   0.48604 0.37451 0.69398 1.000
Cu16    Cu   0.36411 0.85172 0.36633 1.000
Cu17    Cu   0.15044 0.81004 0.13697 1.000
Cu18    Cu   0.37813 0.46814 0.15132 1.000
Cu19    Cu   0.14657 0.59355 0.37612 1.000
Cu20    Cu   0.60412 0.69444 0.90991 1.000
Cu21    Cu   0.80453 0.66832 0.64088 1.000
Cu22    Cu   0.29659 0.54932 0.91043 1.000
Cu23    Cu   0.03871 0.4541 0.61842 1.000
Cu24    Cu   0.35538 0.1031 0.64921 1.000
Cu25    Cu   0.13466 0.14287 0.82366 1.000
Cu26    Cu   0.5028 0.80261 0.64676 1.000
Cu27    Cu   0.87557 0.91133 0.92529 1.000
Cu28    Cu   0.55922 0.34091 0.35538 1.000
Cu29    Cu   0.07956 0.39225 0.03347 1.000
Cu30    Cu   0.39007 0.19074 0.1768 1.000
Cu31    Cu   0.56991 0.17082 0.85581 1.000
Cu32    Cu   0.04654 0.08394 0.5414 1.000
O33     O    0.75337 0.75669 0.24126 1.000
O34     O    0.50732 0.47045 0.95161 1.000
O35     O    0.48183 0.00678 0.4729 1.000
O36     O    0.90513 0.55929 0.47262 1.000
O37     O    0.53283 0.02834 0.05652 1.000
O38     O    0.70195 0.17875 0.26597 1.000
O39     O    0.70563 0.82954 0.75993 1.000
O40     O    0.23905 0.74868 0.84429 1.000
O41     O    0.86859 0.46026 0.96352 1.000
O42     O    0.31655 0.68785 0.21063 1.000
O43     O    0.06399 0.8461 0.50163 1.000
O44     O    0.16854 0.36812 0.77378 1.000
O45     O    0.06661 0.9912 0.99379 1.000
O46     O    0.17475 0.22996 0.13404 1.000
O47     O    0.87087 0.1864 0.56971 1.000
O48     O    0.58548 0.49378 0.54132 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.279'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17695 0.3222 0.33347 1.000
Cu2     Cu   0.6343 0.61005 0.36089 1.000
Cu3     Cu   0.84564 0.61919 0.11055 1.000
Cu4     Cu   0.84187 0.35476 0.38903 1.000
Cu5     Cu   0.70472 0.36102 0.13747 1.000
Cu6     Cu   0.90548 0.15577 0.12441 1.000
Cu7     Cu   0.69732 0.04393 0.4856 1.000
Cu8     Cu   0.6886 0.9454 0.17755 1.000
Cu9     Cu   0.93857 0.78611 0.35308 1.000
Cu10    Cu   0.36034 0.93537 0.94899 1.000
Cu11    Cu   0.22015 0.8786 0.67145 1.000
Cu12    Cu   0.37089 0.52986 0.49401 1.000
Cu13    Cu   0.006 0.63817 0.8934 1.000
Cu14    Cu   0.84129 0.25752 0.77305 1.000
Cu15    Cu   0.4855 0.37536 0.6941 1.000
Cu16    Cu   0.36468 0.85145 0.36608 1.000
Cu17    Cu   0.15036 0.81046 0.13646 1.000
Cu18    Cu   0.37803 0.46898 0.15057 1.000
Cu19    Cu   0.14624 0.59287 0.37594 1.000
Cu20    Cu   0.60424 0.69391 0.9089 1.000
Cu21    Cu   0.80513 0.66802 0.64147 1.000
Cu22    Cu   0.29648 0.54982 0.91073 1.000
Cu23    Cu   0.03884 0.45429 0.6181 1.000
Cu24    Cu   0.35484 0.10334 0.64863 1.000
Cu25    Cu   0.13426 0.14273 0.82295 1.000
Cu26    Cu   0.50193 0.80079 0.64665 1.000
Cu27    Cu   0.87492 0.91179 0.92504 1.000
Cu28    Cu   0.55959 0.34092 0.35479 1.000
Cu29    Cu   0.0804 0.39198 0.0334 1.000
Cu30    Cu   0.38979 0.1904 0.17654 1.000
Cu31    Cu   0.57035 0.17079 0.85574 1.000
Cu32    Cu   0.04733 0.0823 0.54199 1.000
O33     O    0.75248 0.75595 0.24068 1.000
O34     O    0.5071 0.4714 0.95225 1.000
O35     O    0.48104 0.00729 0.47432 1.000
O36     O    0.90406 0.55935 0.47257 1.000
O37     O    0.53265 0.02905 0.0578 1.000
O38     O    0.70287 0.17908 0.26617 1.000
O39     O    0.70631 0.83129 0.75969 1.000
O40     O    0.239 0.75003 0.84419 1.000
O41     O    0.86802 0.46081 0.96486 1.000
O42     O    0.31644 0.68858 0.21128 1.000
O43     O    0.06474 0.84621 0.5013 1.000
O44     O    0.16723 0.36946 0.77412 1.000
O45     O    0.06749 0.99013 0.99373 1.000
O46     O    0.17473 0.23025 0.13405 1.000
O47     O    0.87105 0.18535 0.5706 1.000
O48     O    0.58512 0.49435 0.54002 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.280'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17649 0.32264 0.33334 1.000
Cu2     Cu   0.63351 0.60994 0.36088 1.000
Cu3     Cu   0.84576 0.61883 0.11003 1.000
Cu4     Cu   0.84297 0.35535 0.38931 1.000
Cu5     Cu   0.70389 0.36041 0.13794 1.000
Cu6     Cu   0.90518 0.1559 0.12383 1.000
Cu7     Cu   0.69835 0.04402 0.48611 1.000
Cu8     Cu   0.68925 0.94505 0.17801 1.000
Cu9     Cu   0.93873 0.78632 0.35405 1.000
Cu10    Cu   0.36013 0.93604 0.94779 1.000
Cu11    Cu   0.21943 0.87854 0.67191 1.000
Cu12    Cu   0.37136 0.53071 0.49556 1.000
Cu13    Cu   0.00532 0.63863 0.89367 1.000
Cu14    Cu   0.84234 0.25654 0.77343 1.000
Cu15    Cu   0.48497 0.37619 0.69425 1.000
Cu16    Cu   0.36526 0.85117 0.36584 1.000
Cu17    Cu   0.15027 0.81089 0.13593 1.000
Cu18    Cu   0.37794 0.46982 0.14984 1.000
Cu19    Cu   0.1459 0.59222 0.37575 1.000
Cu20    Cu   0.60435 0.69337 0.90789 1.000
Cu21    Cu   0.80572 0.66772 0.64206 1.000
Cu22    Cu   0.29637 0.55031 0.91099 1.000
Cu23    Cu   0.03897 0.45447 0.61778 1.000
Cu24    Cu   0.35432 0.10359 0.64806 1.000
Cu25    Cu   0.13387 0.1426 0.82226 1.000
Cu26    Cu   0.50107 0.79899 0.64654 1.000
Cu27    Cu   0.87427 0.91224 0.92477 1.000
Cu28    Cu   0.55992 0.34091 0.35422 1.000
Cu29    Cu   0.08121 0.39172 0.03333 1.000
Cu30    Cu   0.38952 0.19004 0.17627 1.000
Cu31    Cu   0.57078 0.17074 0.8557 1.000
Cu32    Cu   0.04813 0.08063 0.54257 1.000
O33     O    0.75159 0.75518 0.24015 1.000
O34     O    0.50691 0.47238 0.95289 1.000
O35     O    0.48022 0.00776 0.47574 1.000
O36     O    0.90305 0.55935 0.47256 1.000
O37     O    0.53235 0.02984 0.05897 1.000
O38     O    0.70386 0.1794 0.26639 1.000
O39     O    0.70701 0.833 0.7595 1.000
O40     O    0.23893 0.75139 0.84413 1.000
O41     O    0.86749 0.46133 0.96616 1.000
O42     O    0.31629 0.68933 0.21201 1.000
O43     O    0.0656 0.84641 0.50106 1.000
O44     O    0.16593 0.37077 0.77445 1.000
O45     O    0.0683 0.98906 0.99369 1.000
O46     O    0.17474 0.23051 0.13412 1.000
O47     O    0.87108 0.18434 0.57145 1.000
O48     O    0.58475 0.49491 0.53874 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.281'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17604 0.32308 0.33323 1.000
Cu2     Cu   0.63273 0.60985 0.36087 1.000
Cu3     Cu   0.84588 0.61846 0.10951 1.000
Cu4     Cu   0.84406 0.35593 0.3896 1.000
Cu5     Cu   0.70308 0.35982 0.13837 1.000
Cu6     Cu   0.9049 0.15602 0.12325 1.000
Cu7     Cu   0.69937 0.04412 0.48662 1.000
Cu8     Cu   0.68989 0.94471 0.17847 1.000
Cu9     Cu   0.93885 0.78654 0.355 1.000
Cu10    Cu   0.35994 0.93671 0.9466 1.000
Cu11    Cu   0.21871 0.87846 0.67235 1.000
Cu12    Cu   0.37182 0.53156 0.49709 1.000
Cu13    Cu   0.00465 0.63909 0.89391 1.000
Cu14    Cu   0.84338 0.25557 0.77382 1.000
Cu15    Cu   0.48445 0.37701 0.69442 1.000
Cu16    Cu   0.36584 0.85089 0.3656 1.000
Cu17    Cu   0.15017 0.81132 0.13539 1.000
Cu18    Cu   0.37787 0.47065 0.14914 1.000
Cu19    Cu   0.14555 0.59158 0.37555 1.000
Cu20    Cu   0.60447 0.69281 0.90688 1.000
Cu21    Cu   0.8063 0.66743 0.64264 1.000
Cu22    Cu   0.29626 0.55081 0.91123 1.000
Cu23    Cu   0.03912 0.45466 0.61746 1.000
Cu24    Cu   0.35383 0.10385 0.64747 1.000
Cu25    Cu   0.13349 0.14248 0.82159 1.000
Cu26    Cu   0.50022 0.79721 0.64642 1.000
Cu27    Cu   0.87362 0.91268 0.92448 1.000
Cu28    Cu   0.56023 0.3409 0.35369 1.000
Cu29    Cu   0.082 0.39146 0.03325 1.000
Cu30    Cu   0.38926 0.18966 0.17599 1.000
Cu31    Cu   0.57121 0.17067 0.85567 1.000
Cu32    Cu   0.04895 0.07895 0.54313 1.000
O33     O    0.75071 0.75437 0.2397 1.000
O34     O    0.50674 0.47338 0.95353 1.000
O35     O    0.47937 0.0082 0.47717 1.000
O36     O    0.9021 0.55931 0.47259 1.000
O37     O    0.53195 0.0307 0.06005 1.000
O38     O    0.70492 0.17969 0.26663 1.000
O39     O    0.70773 0.83466 0.75938 1.000
O40     O    0.23883 0.75274 0.84412 1.000
O41     O    0.867 0.46181 0.9674 1.000
O42     O    0.3161 0.6901 0.21281 1.000
O43     O    0.06658 0.8467 0.50091 1.000
O44     O    0.16465 0.37204 0.77478 1.000
O45     O    0.06905 0.988 0.99369 1.000
O46     O    0.17479 0.23073 0.13427 1.000
O47     O    0.87099 0.18338 0.57226 1.000
O48     O    0.58439 0.49545 0.53748 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.282'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17559 0.32351 0.33313 1.000
Cu2     Cu   0.63197 0.60979 0.36084 1.000
Cu3     Cu   0.84598 0.6181 0.10901 1.000
Cu4     Cu   0.84515 0.3565 0.38989 1.000
Cu5     Cu   0.70227 0.35925 0.13874 1.000
Cu6     Cu   0.90463 0.15613 0.12267 1.000
Cu7     Cu   0.70038 0.04423 0.48714 1.000
Cu8     Cu   0.69052 0.9444 0.17892 1.000
Cu9     Cu   0.93895 0.78676 0.35592 1.000
Cu10    Cu   0.35975 0.93735 0.94541 1.000
Cu11    Cu   0.21796 0.87836 0.67278 1.000
Cu12    Cu   0.37227 0.53241 0.49861 1.000
Cu13    Cu   0.00401 0.63956 0.89414 1.000
Cu14    Cu   0.8444 0.25462 0.77423 1.000
Cu15    Cu   0.48393 0.37782 0.69461 1.000
Cu16    Cu   0.36644 0.8506 0.36537 1.000
Cu17    Cu   0.15007 0.81176 0.13484 1.000
Cu18    Cu   0.3778 0.47148 0.14847 1.000
Cu19    Cu   0.1452 0.59096 0.37535 1.000
Cu20    Cu   0.60458 0.69225 0.90587 1.000
Cu21    Cu   0.80688 0.66715 0.64323 1.000
Cu22    Cu   0.29616 0.55129 0.91144 1.000
Cu23    Cu   0.03928 0.45484 0.61715 1.000
Cu24    Cu   0.35335 0.10412 0.64689 1.000
Cu25    Cu   0.13311 0.14236 0.82093 1.000
Cu26    Cu   0.49938 0.79546 0.6463 1.000
Cu27    Cu   0.87297 0.91311 0.92419 1.000
Cu28    Cu   0.56051 0.34088 0.35318 1.000
Cu29    Cu   0.08277 0.39121 0.03317 1.000
Cu30    Cu   0.38901 0.18926 0.17568 1.000
Cu31    Cu   0.57163 0.1706 0.85566 1.000
Cu32    Cu   0.04978 0.07726 0.54368 1.000
O33     O    0.74985 0.75352 0.23933 1.000
O34     O    0.50659 0.47441 0.95416 1.000
O35     O    0.4785 0.00859 0.4786 1.000
O36     O    0.90123 0.55923 0.47266 1.000
O37     O    0.53145 0.03163 0.06102 1.000
O38     O    0.70605 0.17996 0.2669 1.000
O39     O    0.70846 0.83626 0.75931 1.000
O40     O    0.23872 0.75407 0.84416 1.000
O41     O    0.86656 0.46224 0.96859 1.000
O42     O    0.31585 0.69088 0.21369 1.000
O43     O    0.06766 0.84708 0.50086 1.000
O44     O    0.16338 0.37326 0.7751 1.000
O45     O    0.06972 0.98695 0.99371 1.000
O46     O    0.17487 0.23091 0.13449 1.000
O47     O    0.8708 0.18247 0.57302 1.000
O48     O    0.58403 0.49595 0.53626 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.283'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17515 0.32393 0.33304 1.000
Cu2     Cu   0.63122 0.60974 0.36081 1.000
Cu3     Cu   0.84606 0.61773 0.10852 1.000
Cu4     Cu   0.84624 0.35706 0.39017 1.000
Cu5     Cu   0.70148 0.3587 0.13907 1.000
Cu6     Cu   0.90438 0.15622 0.1221 1.000
Cu7     Cu   0.70137 0.04434 0.48767 1.000
Cu8     Cu   0.69113 0.9441 0.17936 1.000
Cu9     Cu   0.93903 0.787 0.35681 1.000
Cu10    Cu   0.35956 0.93799 0.94423 1.000
Cu11    Cu   0.21721 0.87825 0.6732 1.000
Cu12    Cu   0.3727 0.53325 0.50011 1.000
Cu13    Cu   0.0034 0.64003 0.89434 1.000
Cu14    Cu   0.84541 0.25369 0.77465 1.000
Cu15    Cu   0.48342 0.37861 0.69483 1.000
Cu16    Cu   0.36703 0.85032 0.36514 1.000
Cu17    Cu   0.14996 0.81221 0.13428 1.000
Cu18    Cu   0.37775 0.47231 0.14783 1.000
Cu19    Cu   0.14485 0.59036 0.37513 1.000
Cu20    Cu   0.60469 0.69167 0.90486 1.000
Cu21    Cu   0.80746 0.66689 0.64381 1.000
Cu22    Cu   0.29605 0.55178 0.91161 1.000
Cu23    Cu   0.03944 0.45503 0.61683 1.000
Cu24    Cu   0.35291 0.1044 0.6463 1.000
Cu25    Cu   0.13273 0.14225 0.82029 1.000
Cu26    Cu   0.49855 0.79373 0.64618 1.000
Cu27    Cu   0.87232 0.91354 0.92388 1.000
Cu28    Cu   0.56076 0.34085 0.35271 1.000
Cu29    Cu   0.08351 0.39097 0.03308 1.000
Cu30    Cu   0.38877 0.18885 0.17537 1.000
Cu31    Cu   0.57205 0.17051 0.85566 1.000
Cu32    Cu   0.05061 0.07556 0.54422 1.000
O33     O    0.74903 0.75265 0.23902 1.000
O34     O    0.50648 0.47546 0.95478 1.000
O35     O    0.47762 0.00895 0.48002 1.000
O36     O    0.90042 0.5591 0.47277 1.000
O37     O    0.53085 0.03262 0.0619 1.000
O38     O    0.70725 0.1802 0.2672 1.000
O39     O    0.70922 0.83779 0.7593 1.000
O40     O    0.23859 0.75538 0.84425 1.000
O41     O    0.86616 0.4626 0.9697 1.000
O42     O    0.31556 0.69168 0.21463 1.000
O43     O    0.06886 0.84753 0.5009 1.000
O44     O    0.16213 0.37444 0.77542 1.000
O45     O    0.07031 0.98591 0.99376 1.000
O46     O    0.17498 0.23104 0.13479 1.000
O47     O    0.8705 0.1816 0.57373 1.000
O48     O    0.58368 0.49641 0.5351 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.284'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17472 0.32435 0.33296 1.000
Cu2     Cu   0.63048 0.60972 0.36077 1.000
Cu3     Cu   0.84614 0.61737 0.10804 1.000
Cu4     Cu   0.84733 0.3576 0.39046 1.000
Cu5     Cu   0.70071 0.35818 0.13934 1.000
Cu6     Cu   0.90414 0.15629 0.12153 1.000
Cu7     Cu   0.70235 0.04446 0.4882 1.000
Cu8     Cu   0.69174 0.94383 0.17979 1.000
Cu9     Cu   0.93908 0.78724 0.35768 1.000
Cu10    Cu   0.35938 0.93861 0.94306 1.000
Cu11    Cu   0.21644 0.87811 0.67359 1.000
Cu12    Cu   0.37312 0.53409 0.50159 1.000
Cu13    Cu   0.0028 0.64051 0.89453 1.000
Cu14    Cu   0.84641 0.25278 0.77507 1.000
Cu15    Cu   0.48292 0.37939 0.69506 1.000
Cu16    Cu   0.36764 0.85004 0.36491 1.000
Cu17    Cu   0.14984 0.81266 0.13371 1.000
Cu18    Cu   0.37771 0.47313 0.14723 1.000
Cu19    Cu   0.1445 0.58978 0.3749 1.000
Cu20    Cu   0.6048 0.69109 0.90385 1.000
Cu21    Cu   0.80802 0.66664 0.64439 1.000
Cu22    Cu   0.29594 0.55227 0.91174 1.000
Cu23    Cu   0.03961 0.45522 0.61651 1.000
Cu24    Cu   0.35248 0.1047 0.64571 1.000
Cu25    Cu   0.13237 0.14214 0.81967 1.000
Cu26    Cu   0.49773 0.79203 0.64606 1.000
Cu27    Cu   0.87168 0.91397 0.92356 1.000
Cu28    Cu   0.56098 0.34081 0.35227 1.000
Cu29    Cu   0.08422 0.39074 0.03299 1.000
Cu30    Cu   0.38854 0.18843 0.17505 1.000
Cu31    Cu   0.57246 0.1704 0.85569 1.000
Cu32    Cu   0.05145 0.07385 0.54474 1.000
O33     O    0.74824 0.75174 0.2388 1.000
O34     O    0.50641 0.47654 0.95539 1.000
O35     O    0.47675 0.00925 0.48143 1.000
O36     O    0.8997 0.55894 0.47292 1.000
O37     O    0.53015 0.03366 0.06268 1.000
O38     O    0.70853 0.18041 0.26753 1.000
O39     O    0.70998 0.83925 0.75935 1.000
O40     O    0.23845 0.75664 0.8444 1.000
O41     O    0.86581 0.46289 0.97073 1.000
O42     O    0.31522 0.69248 0.21564 1.000
O43     O    0.07015 0.84806 0.50102 1.000
O44     O    0.1609 0.37558 0.77574 1.000
O45     O    0.07082 0.98489 0.99383 1.000
O46     O    0.17513 0.23113 0.13515 1.000
O47     O    0.87012 0.18077 0.57438 1.000
O48     O    0.58334 0.49681 0.53399 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.285'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17429 0.32476 0.33289 1.000
Cu2     Cu   0.62977 0.60972 0.36071 1.000
Cu3     Cu   0.84619 0.61703 0.10759 1.000
Cu4     Cu   0.84841 0.35813 0.39074 1.000
Cu5     Cu   0.69995 0.35767 0.13956 1.000
Cu6     Cu   0.90392 0.15636 0.12095 1.000
Cu7     Cu   0.70331 0.04459 0.48874 1.000
Cu8     Cu   0.69232 0.94358 0.18021 1.000
Cu9     Cu   0.93909 0.78749 0.35852 1.000
Cu10    Cu   0.35921 0.93922 0.94189 1.000
Cu11    Cu   0.21567 0.87796 0.67397 1.000
Cu12    Cu   0.37351 0.53493 0.50304 1.000
Cu13    Cu   0.00224 0.64099 0.89469 1.000
Cu14    Cu   0.84739 0.25189 0.77552 1.000
Cu15    Cu   0.48243 0.38015 0.69532 1.000
Cu16    Cu   0.36825 0.84976 0.3647 1.000
Cu17    Cu   0.14972 0.81312 0.13313 1.000
Cu18    Cu   0.37768 0.47394 0.14666 1.000
Cu19    Cu   0.14414 0.58923 0.37467 1.000
Cu20    Cu   0.60491 0.69049 0.90284 1.000
Cu21    Cu   0.80857 0.66641 0.64498 1.000
Cu22    Cu   0.29583 0.55276 0.91185 1.000
Cu23    Cu   0.03978 0.45542 0.61619 1.000
Cu24    Cu   0.35207 0.105 0.64512 1.000
Cu25    Cu   0.132 0.14205 0.81907 1.000
Cu26    Cu   0.49692 0.79035 0.64593 1.000
Cu27    Cu   0.87104 0.91439 0.92322 1.000
Cu28    Cu   0.56116 0.34076 0.35187 1.000
Cu29    Cu   0.0849 0.39053 0.03289 1.000
Cu30    Cu   0.38832 0.18799 0.17471 1.000
Cu31    Cu   0.57287 0.17029 0.85572 1.000
Cu32    Cu   0.05229 0.07215 0.54525 1.000
O33     O    0.74749 0.75081 0.23864 1.000
O34     O    0.50636 0.47763 0.95598 1.000
O35     O    0.47589 0.00952 0.48281 1.000
O36     O    0.89905 0.55875 0.4731 1.000
O37     O    0.52936 0.03474 0.06336 1.000
O38     O    0.70986 0.18059 0.26789 1.000
O39     O    0.71075 0.84064 0.75945 1.000
O40     O    0.23831 0.75786 0.84461 1.000
O41     O    0.86553 0.46309 0.97167 1.000
O42     O    0.31482 0.69328 0.2167 1.000
O43     O    0.07155 0.84866 0.50122 1.000
O44     O    0.1597 0.37666 0.77607 1.000
O45     O    0.07123 0.98389 0.99393 1.000
O46     O    0.17531 0.23116 0.13559 1.000
O47     O    0.86967 0.17997 0.57497 1.000
O48     O    0.58301 0.49716 0.53295 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.286'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17387 0.32516 0.33283 1.000
Cu2     Cu   0.62906 0.60975 0.36064 1.000
Cu3     Cu   0.84623 0.61669 0.10716 1.000
Cu4     Cu   0.84949 0.35864 0.39102 1.000
Cu5     Cu   0.6992 0.3572 0.13972 1.000
Cu6     Cu   0.90372 0.1564 0.12039 1.000
Cu7     Cu   0.70425 0.04473 0.48928 1.000
Cu8     Cu   0.69289 0.94336 0.18062 1.000
Cu9     Cu   0.93908 0.78774 0.35933 1.000
Cu10    Cu   0.35905 0.93982 0.94073 1.000
Cu11    Cu   0.21488 0.8778 0.67434 1.000
Cu12    Cu   0.37387 0.53576 0.50448 1.000
Cu13    Cu   0.00169 0.64148 0.89483 1.000
Cu14    Cu   0.84836 0.25101 0.77597 1.000
Cu15    Cu   0.48195 0.38089 0.69559 1.000
Cu16    Cu   0.36887 0.84948 0.36449 1.000
Cu17    Cu   0.1496 0.81358 0.13254 1.000
Cu18    Cu   0.37766 0.47474 0.14612 1.000
Cu19    Cu   0.14378 0.5887 0.37443 1.000
Cu20    Cu   0.60502 0.6899 0.90183 1.000
Cu21    Cu   0.80912 0.6662 0.64556 1.000
Cu22    Cu   0.29571 0.55326 0.91191 1.000
Cu23    Cu   0.03996 0.45562 0.61588 1.000
Cu24    Cu   0.35169 0.10532 0.64452 1.000
Cu25    Cu   0.13165 0.14196 0.81849 1.000
Cu26    Cu   0.49613 0.7887 0.6458 1.000
Cu27    Cu   0.8704 0.9148 0.92288 1.000
Cu28    Cu   0.56131 0.3407 0.3515 1.000
Cu29    Cu   0.08556 0.39032 0.03278 1.000
Cu30    Cu   0.38811 0.18754 0.17436 1.000
Cu31    Cu   0.57327 0.17016 0.85577 1.000
Cu32    Cu   0.05312 0.07045 0.54574 1.000
O33     O    0.74679 0.74985 0.23856 1.000
O34     O    0.50636 0.47875 0.95655 1.000
O35     O    0.47504 0.00972 0.48418 1.000
O36     O    0.89848 0.55854 0.47333 1.000
O37     O    0.5285 0.03587 0.06395 1.000
O38     O    0.71127 0.18073 0.26829 1.000
O39     O    0.71152 0.84195 0.7596 1.000
O40     O    0.23817 0.75903 0.8449 1.000
O41     O    0.86529 0.4632 0.97252 1.000
O42     O    0.31437 0.69408 0.21781 1.000
O43     O    0.07304 0.84931 0.50148 1.000
O44     O    0.15853 0.37769 0.77641 1.000
O45     O    0.07156 0.98291 0.99405 1.000
O46     O    0.17552 0.23115 0.1361 1.000
O47     O    0.86917 0.1792 0.57551 1.000
O48     O    0.5827 0.49744 0.53199 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.287'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17345 0.32555 0.33278 1.000
Cu2     Cu   0.62838 0.6098 0.36056 1.000
Cu3     Cu   0.84626 0.61636 0.10676 1.000
Cu4     Cu   0.85056 0.35913 0.39129 1.000
Cu5     Cu   0.69848 0.35674 0.13983 1.000
Cu6     Cu   0.90353 0.15643 0.11982 1.000
Cu7     Cu   0.70517 0.04486 0.48983 1.000
Cu8     Cu   0.69344 0.94315 0.18103 1.000
Cu9     Cu   0.93905 0.788 0.36012 1.000
Cu10    Cu   0.3589 0.94041 0.93958 1.000
Cu11    Cu   0.21409 0.87762 0.67468 1.000
Cu12    Cu   0.37421 0.5366 0.50589 1.000
Cu13    Cu   0.00117 0.64197 0.89495 1.000
Cu14    Cu   0.84931 0.25015 0.77644 1.000
Cu15    Cu   0.48148 0.38162 0.69589 1.000
Cu16    Cu   0.36951 0.84921 0.36429 1.000
Cu17    Cu   0.14947 0.81405 0.13194 1.000
Cu18    Cu   0.37765 0.47554 0.14562 1.000
Cu19    Cu   0.14343 0.58819 0.37418 1.000
Cu20    Cu   0.60512 0.68929 0.90082 1.000
Cu21    Cu   0.80966 0.666 0.64615 1.000
Cu22    Cu   0.29559 0.55376 0.91194 1.000
Cu23    Cu   0.04014 0.45582 0.61556 1.000
Cu24    Cu   0.35132 0.10565 0.64394 1.000
Cu25    Cu   0.1313 0.14187 0.81792 1.000
Cu26    Cu   0.49534 0.78708 0.64566 1.000
Cu27    Cu   0.86977 0.91521 0.92252 1.000
Cu28    Cu   0.56144 0.34063 0.35116 1.000
Cu29    Cu   0.08619 0.39012 0.03267 1.000
Cu30    Cu   0.38791 0.18707 0.174 1.000
Cu31    Cu   0.57366 0.17002 0.85584 1.000
Cu32    Cu   0.05394 0.06876 0.54623 1.000
O33     O    0.74613 0.74887 0.23855 1.000
O34     O    0.50639 0.47989 0.95711 1.000
O35     O    0.47423 0.00988 0.4855 1.000
O36     O    0.89799 0.5583 0.4736 1.000
O37     O    0.52756 0.03702 0.06445 1.000
O38     O    0.71275 0.18084 0.26872 1.000
O39     O    0.71229 0.84318 0.7598 1.000
O40     O    0.23803 0.76013 0.84525 1.000
O41     O    0.86512 0.46321 0.97327 1.000
O42     O    0.31386 0.69488 0.21897 1.000
O43     O    0.07461 0.85001 0.5018 1.000
O44     O    0.15738 0.37866 0.77677 1.000
O45     O    0.07179 0.98196 0.99419 1.000
O46     O    0.17576 0.23109 0.13668 1.000
O47     O    0.86862 0.17846 0.57599 1.000
O48     O    0.58241 0.49765 0.53112 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.288'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17304 0.32593 0.33274 1.000
Cu2     Cu   0.62771 0.60988 0.36047 1.000
Cu3     Cu   0.84626 0.61605 0.10638 1.000
Cu4     Cu   0.85163 0.35961 0.39157 1.000
Cu5     Cu   0.69776 0.35631 0.13988 1.000
Cu6     Cu   0.90336 0.15645 0.11926 1.000
Cu7     Cu   0.70607 0.04501 0.49038 1.000
Cu8     Cu   0.69397 0.94298 0.18142 1.000
Cu9     Cu   0.93898 0.78827 0.36088 1.000
Cu10    Cu   0.35875 0.941 0.93843 1.000
Cu11    Cu   0.21329 0.87742 0.67501 1.000
Cu12    Cu   0.37452 0.53745 0.50728 1.000
Cu13    Cu   0.00068 0.64246 0.89504 1.000
Cu14    Cu   0.85025 0.2493 0.77692 1.000
Cu15    Cu   0.48102 0.38233 0.69621 1.000
Cu16    Cu   0.37014 0.84895 0.36411 1.000
Cu17    Cu   0.14934 0.81452 0.13134 1.000
Cu18    Cu   0.37766 0.47633 0.14516 1.000
Cu19    Cu   0.14307 0.5877 0.37393 1.000
Cu20    Cu   0.60523 0.68868 0.89981 1.000
Cu21    Cu   0.81018 0.66581 0.64674 1.000
Cu22    Cu   0.29547 0.55426 0.91194 1.000
Cu23    Cu   0.04033 0.45603 0.61524 1.000
Cu24    Cu   0.35097 0.10598 0.64335 1.000
Cu25    Cu   0.13095 0.1418 0.81738 1.000
Cu26    Cu   0.49457 0.78548 0.64553 1.000
Cu27    Cu   0.86915 0.91562 0.92215 1.000
Cu28    Cu   0.56153 0.34055 0.35087 1.000
Cu29    Cu   0.08679 0.38994 0.03255 1.000
Cu30    Cu   0.38772 0.1866 0.17363 1.000
Cu31    Cu   0.57405 0.16987 0.85592 1.000
Cu32    Cu   0.05475 0.06707 0.5467 1.000
O33     O    0.74553 0.74787 0.2386 1.000
O34     O    0.50646 0.48105 0.95764 1.000
O35     O    0.47344 0.00998 0.4868 1.000
O36     O    0.89759 0.55806 0.4739 1.000
O37     O    0.52656 0.03821 0.06486 1.000
O38     O    0.7143 0.18092 0.26919 1.000
O39     O    0.71306 0.84432 0.76006 1.000
O40     O    0.23789 0.76118 0.84569 1.000
O41     O    0.865 0.46311 0.9739 1.000
O42     O    0.31329 0.69566 0.22017 1.000
O43     O    0.07627 0.85075 0.50216 1.000
O44     O    0.15626 0.37958 0.77713 1.000
O45     O    0.07192 0.98104 0.99436 1.000
O46     O    0.17602 0.23098 0.13732 1.000
O47     O    0.86805 0.17774 0.5764 1.000
O48     O    0.58213 0.49778 0.53034 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.289'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17264 0.32631 0.33272 1.000
Cu2     Cu   0.62706 0.60999 0.36035 1.000
Cu3     Cu   0.84625 0.61575 0.10604 1.000
Cu4     Cu   0.8527 0.36006 0.39183 1.000
Cu5     Cu   0.69707 0.3559 0.13988 1.000
Cu6     Cu   0.9032 0.15645 0.11869 1.000
Cu7     Cu   0.70695 0.04515 0.49094 1.000
Cu8     Cu   0.69449 0.94282 0.1818 1.000
Cu9     Cu   0.93889 0.78855 0.36162 1.000
Cu10    Cu   0.35862 0.94157 0.9373 1.000
Cu11    Cu   0.21249 0.87722 0.67533 1.000
Cu12    Cu   0.37479 0.53829 0.50865 1.000
Cu13    Cu   0.0002 0.64296 0.89512 1.000
Cu14    Cu   0.85117 0.24847 0.77742 1.000
Cu15    Cu   0.48057 0.38303 0.69656 1.000
Cu16    Cu   0.3708 0.84869 0.36393 1.000
Cu17    Cu   0.14921 0.81499 0.13073 1.000
Cu18    Cu   0.37767 0.47712 0.14473 1.000
Cu19    Cu   0.14272 0.58724 0.37367 1.000
Cu20    Cu   0.60534 0.68807 0.8988 1.000
Cu21    Cu   0.8107 0.66565 0.64733 1.000
Cu22    Cu   0.29535 0.55476 0.9119 1.000
Cu23    Cu   0.04052 0.45624 0.61492 1.000
Cu24    Cu   0.35063 0.10633 0.64276 1.000
Cu25    Cu   0.13062 0.14173 0.81685 1.000
Cu26    Cu   0.4938 0.7839 0.64539 1.000
Cu27    Cu   0.86853 0.91602 0.92177 1.000
Cu28    Cu   0.56159 0.34047 0.35061 1.000
Cu29    Cu   0.08736 0.38977 0.03241 1.000
Cu30    Cu   0.38753 0.18611 0.17325 1.000
Cu31    Cu   0.57444 0.1697 0.85601 1.000
Cu32    Cu   0.05555 0.06539 0.54716 1.000
O33     O    0.74497 0.74687 0.23871 1.000
O34     O    0.50657 0.48223 0.95815 1.000
O35     O    0.47269 0.01001 0.48804 1.000
O36     O    0.89727 0.55781 0.47424 1.000
O37     O    0.5255 0.03942 0.06519 1.000
O38     O    0.71592 0.18096 0.26969 1.000
O39     O    0.71383 0.84537 0.76036 1.000
O40     O    0.23777 0.76215 0.8462 1.000
O41     O    0.86495 0.46288 0.97443 1.000
O42     O    0.31266 0.69643 0.2214 1.000
O43     O    0.07798 0.85151 0.50255 1.000
O44     O    0.15517 0.38045 0.77752 1.000
O45     O    0.07195 0.98016 0.99454 1.000
O46     O    0.1763 0.23081 0.13804 1.000
O47     O    0.86745 0.17704 0.57676 1.000
O48     O    0.58189 0.49783 0.52965 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.290'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17223 0.32667 0.3327 1.000
Cu2     Cu   0.62641 0.61012 0.36022 1.000
Cu3     Cu   0.84622 0.61547 0.10573 1.000
Cu4     Cu   0.85376 0.3605 0.3921 1.000
Cu5     Cu   0.69638 0.35551 0.13982 1.000
Cu6     Cu   0.90305 0.15644 0.11813 1.000
Cu7     Cu   0.7078 0.04529 0.4915 1.000
Cu8     Cu   0.69499 0.94269 0.18217 1.000
Cu9     Cu   0.93878 0.78883 0.36235 1.000
Cu10    Cu   0.35849 0.94214 0.93617 1.000
Cu11    Cu   0.21168 0.877 0.67564 1.000
Cu12    Cu   0.37503 0.53915 0.50999 1.000
Cu13    Cu   0.99975 0.64346 0.89517 1.000
Cu14    Cu   0.85209 0.24765 0.77794 1.000
Cu15    Cu   0.48013 0.38371 0.69693 1.000
Cu16    Cu   0.37146 0.84844 0.36377 1.000
Cu17    Cu   0.14907 0.81547 0.1301 1.000
Cu18    Cu   0.3777 0.4779 0.14435 1.000
Cu19    Cu   0.14237 0.58679 0.3734 1.000
Cu20    Cu   0.60546 0.68745 0.89778 1.000
Cu21    Cu   0.81121 0.6655 0.64792 1.000
Cu22    Cu   0.29522 0.55528 0.91182 1.000
Cu23    Cu   0.0407 0.45645 0.61459 1.000
Cu24    Cu   0.35031 0.1067 0.64218 1.000
Cu25    Cu   0.13029 0.14166 0.81634 1.000
Cu26    Cu   0.49305 0.78233 0.64525 1.000
Cu27    Cu   0.86792 0.91642 0.92138 1.000
Cu28    Cu   0.56161 0.34037 0.35038 1.000
Cu29    Cu   0.08792 0.3896 0.03227 1.000
Cu30    Cu   0.38736 0.18562 0.17285 1.000
Cu31    Cu   0.57482 0.16953 0.85612 1.000
Cu32    Cu   0.05634 0.06373 0.5476 1.000
O33     O    0.74447 0.74586 0.23889 1.000
O34     O    0.50672 0.48343 0.95863 1.000
O35     O    0.472 0.00999 0.48925 1.000
O36     O    0.89703 0.55756 0.47462 1.000
O37     O    0.52439 0.04064 0.06544 1.000
O38     O    0.71761 0.18096 0.27023 1.000
O39     O    0.71459 0.84633 0.7607 1.000
O40     O    0.23765 0.76305 0.84679 1.000
O41     O    0.86496 0.46254 0.97483 1.000
O42     O    0.31196 0.69718 0.22267 1.000
O43     O    0.07976 0.85229 0.50294 1.000
O44     O    0.15411 0.38126 0.77793 1.000
O45     O    0.07188 0.97932 0.99474 1.000
O46     O    0.1766 0.2306 0.13881 1.000
O47     O    0.86685 0.17636 0.57707 1.000
O48     O    0.58167 0.49779 0.52905 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.291'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17184 0.32702 0.33269 1.000
Cu2     Cu   0.62579 0.61028 0.36008 1.000
Cu3     Cu   0.84617 0.61521 0.10545 1.000
Cu4     Cu   0.85482 0.36092 0.39235 1.000
Cu5     Cu   0.69572 0.35514 0.1397 1.000
Cu6     Cu   0.90292 0.15641 0.11756 1.000
Cu7     Cu   0.70863 0.04544 0.49207 1.000
Cu8     Cu   0.69547 0.94258 0.18254 1.000
Cu9     Cu   0.93864 0.78912 0.36305 1.000
Cu10    Cu   0.35837 0.9427 0.93504 1.000
Cu11    Cu   0.21086 0.87676 0.67593 1.000
Cu12    Cu   0.37524 0.54001 0.51132 1.000
Cu13    Cu   0.99932 0.64397 0.89521 1.000
Cu14    Cu   0.853 0.24685 0.77846 1.000
Cu15    Cu   0.47969 0.38438 0.69732 1.000
Cu16    Cu   0.37213 0.84821 0.36363 1.000
Cu17    Cu   0.14894 0.81595 0.12948 1.000
Cu18    Cu   0.37773 0.47867 0.144 1.000
Cu19    Cu   0.14201 0.58638 0.37312 1.000
Cu20    Cu   0.60557 0.68682 0.89676 1.000
Cu21    Cu   0.81171 0.66537 0.64853 1.000
Cu22    Cu   0.29508 0.5558 0.9117 1.000
Cu23    Cu   0.0409 0.45667 0.61427 1.000
Cu24    Cu   0.35 0.10707 0.64161 1.000
Cu25    Cu   0.12996 0.14161 0.81584 1.000
Cu26    Cu   0.4923 0.78079 0.64511 1.000
Cu27    Cu   0.86731 0.91682 0.92097 1.000
Cu28    Cu   0.56161 0.34026 0.3502 1.000
Cu29    Cu   0.08844 0.38945 0.03213 1.000
Cu30    Cu   0.38719 0.18511 0.17245 1.000
Cu31    Cu   0.57519 0.16934 0.85624 1.000
Cu32    Cu   0.0571 0.06209 0.54804 1.000
O33     O    0.74403 0.74486 0.23912 1.000
O34     O    0.50692 0.48465 0.95909 1.000
O35     O    0.47135 0.00989 0.49039 1.000
O36     O    0.89687 0.55731 0.47504 1.000
O37     O    0.52325 0.04188 0.06561 1.000
O38     O    0.71937 0.18094 0.2708 1.000
O39     O    0.71534 0.8472 0.76109 1.000
O40     O    0.23756 0.76387 0.84746 1.000
O41     O    0.86503 0.46207 0.97512 1.000
O42     O    0.31119 0.69789 0.22395 1.000
O43     O    0.08158 0.85306 0.50333 1.000
O44     O    0.15308 0.38202 0.77836 1.000
O45     O    0.0717 0.97851 0.99496 1.000
O46     O    0.17692 0.23035 0.13965 1.000
O47     O    0.86626 0.1757 0.57732 1.000
O48     O    0.58148 0.49765 0.52856 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.292'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17145 0.32737 0.3327 1.000
Cu2     Cu   0.62517 0.61046 0.35992 1.000
Cu3     Cu   0.84611 0.61496 0.1052 1.000
Cu4     Cu   0.85587 0.36131 0.3926 1.000
Cu5     Cu   0.69506 0.3548 0.13952 1.000
Cu6     Cu   0.90281 0.15637 0.11699 1.000
Cu7     Cu   0.70944 0.04559 0.49264 1.000
Cu8     Cu   0.69594 0.94249 0.1829 1.000
Cu9     Cu   0.93847 0.78941 0.36375 1.000
Cu10    Cu   0.35826 0.94327 0.93392 1.000
Cu11    Cu   0.21004 0.87652 0.67623 1.000
Cu12    Cu   0.37541 0.54089 0.51264 1.000
Cu13    Cu   0.99892 0.64449 0.89522 1.000
Cu14    Cu   0.85389 0.24605 0.77901 1.000
Cu15    Cu   0.47927 0.38503 0.69774 1.000
Cu16    Cu   0.37282 0.84798 0.3635 1.000
Cu17    Cu   0.1488 0.81643 0.12884 1.000
Cu18    Cu   0.37778 0.47944 0.14368 1.000
Cu19    Cu   0.14166 0.58598 0.37283 1.000
Cu20    Cu   0.60569 0.68619 0.89573 1.000
Cu21    Cu   0.8122 0.66525 0.64913 1.000
Cu22    Cu   0.29494 0.55633 0.91155 1.000
Cu23    Cu   0.04109 0.45689 0.61395 1.000
Cu24    Cu   0.3497 0.10747 0.64104 1.000
Cu25    Cu   0.12964 0.14156 0.81536 1.000
Cu26    Cu   0.49155 0.77926 0.64497 1.000
Cu27    Cu   0.86671 0.91722 0.92056 1.000
Cu28    Cu   0.56157 0.34014 0.35004 1.000
Cu29    Cu   0.08895 0.38931 0.03197 1.000
Cu30    Cu   0.38702 0.18459 0.17203 1.000
Cu31    Cu   0.57557 0.16915 0.85637 1.000
Cu32    Cu   0.05785 0.06046 0.54847 1.000
O33     O    0.74364 0.74388 0.2394 1.000
O34     O    0.50716 0.48589 0.95953 1.000
O35     O    0.47076 0.00972 0.49148 1.000
O36     O    0.8968 0.55708 0.47549 1.000
O37     O    0.52207 0.04312 0.0657 1.000
O38     O    0.7212 0.18089 0.27141 1.000
O39     O    0.71609 0.84797 0.76153 1.000
O40     O    0.23747 0.76463 0.84822 1.000
O41     O    0.86517 0.46147 0.97529 1.000
O42     O    0.31035 0.69858 0.22526 1.000
O43     O    0.08345 0.85381 0.50369 1.000
O44     O    0.15207 0.38272 0.77882 1.000
O45     O    0.07141 0.97776 0.9952 1.000
O46     O    0.17724 0.23005 0.14055 1.000
O47     O    0.86568 0.17506 0.57752 1.000
O48     O    0.58132 0.49742 0.52816 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.293'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17106 0.3277 0.33271 1.000
Cu2     Cu   0.62456 0.61067 0.35974 1.000
Cu3     Cu   0.84602 0.61473 0.10499 1.000
Cu4     Cu   0.85693 0.36169 0.39285 1.000
Cu5     Cu   0.69442 0.35447 0.13929 1.000
Cu6     Cu   0.9027 0.15631 0.11642 1.000
Cu7     Cu   0.71023 0.04573 0.49322 1.000
Cu8     Cu   0.6964 0.94243 0.18325 1.000
Cu9     Cu   0.93829 0.78972 0.36443 1.000
Cu10    Cu   0.35816 0.94383 0.9328 1.000
Cu11    Cu   0.20922 0.87625 0.67651 1.000
Cu12    Cu   0.37554 0.54177 0.51393 1.000
Cu13    Cu   0.99853 0.64501 0.89521 1.000
Cu14    Cu   0.85478 0.24526 0.77957 1.000
Cu15    Cu   0.47886 0.38566 0.69818 1.000
Cu16    Cu   0.37353 0.84777 0.36338 1.000
Cu17    Cu   0.14866 0.81692 0.1282 1.000
Cu18    Cu   0.37784 0.48021 0.1434 1.000
Cu19    Cu   0.14131 0.58561 0.37254 1.000
Cu20    Cu   0.60581 0.68556 0.89469 1.000
Cu21    Cu   0.81269 0.66516 0.64975 1.000
Cu22    Cu   0.29479 0.55686 0.91135 1.000
Cu23    Cu   0.04129 0.45712 0.61362 1.000
Cu24    Cu   0.34941 0.10787 0.64047 1.000
Cu25    Cu   0.12932 0.14151 0.8149 1.000
Cu26    Cu   0.49082 0.77774 0.64482 1.000
Cu27    Cu   0.86612 0.91762 0.92013 1.000
Cu28    Cu   0.5615 0.34 0.34993 1.000
Cu29    Cu   0.08944 0.38917 0.0318 1.000
Cu30    Cu   0.38686 0.18407 0.1716 1.000
Cu31    Cu   0.57593 0.16894 0.85652 1.000
Cu32    Cu   0.05857 0.05885 0.54888 1.000
O33     O    0.74331 0.74291 0.23972 1.000
O34     O    0.50745 0.48715 0.95993 1.000
O35     O    0.47024 0.00948 0.49251 1.000
O36     O    0.89681 0.55686 0.47599 1.000
O37     O    0.52088 0.04436 0.0657 1.000
O38     O    0.72311 0.1808 0.27204 1.000
O39     O    0.71682 0.84865 0.762 1.000
O40     O    0.23741 0.7653 0.84906 1.000
O41     O    0.86538 0.46074 0.97534 1.000
O42     O    0.30943 0.69922 0.22658 1.000
O43     O    0.08535 0.85453 0.50401 1.000
O44     O    0.1511 0.38336 0.77931 1.000
O45     O    0.07101 0.97706 0.99545 1.000
O46     O    0.17757 0.22971 0.1415 1.000
O47     O    0.86513 0.17444 0.57768 1.000
O48     O    0.58119 0.49709 0.52786 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.294'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17067 0.32803 0.33274 1.000
Cu2     Cu   0.62396 0.61091 0.35955 1.000
Cu3     Cu   0.84591 0.61451 0.10481 1.000
Cu4     Cu   0.85798 0.36204 0.39309 1.000
Cu5     Cu   0.69379 0.35416 0.139 1.000
Cu6     Cu   0.90262 0.15624 0.11585 1.000
Cu7     Cu   0.711 0.04587 0.4938 1.000
Cu8     Cu   0.69683 0.94239 0.18359 1.000
Cu9     Cu   0.93809 0.79003 0.3651 1.000
Cu10    Cu   0.35806 0.94439 0.93167 1.000
Cu11    Cu   0.2084 0.87597 0.6768 1.000
Cu12    Cu   0.37564 0.54267 0.51522 1.000
Cu13    Cu   0.99816 0.64554 0.89518 1.000
Cu14    Cu   0.85567 0.24448 0.78015 1.000
Cu15    Cu   0.47845 0.38629 0.69866 1.000
Cu16    Cu   0.37425 0.84757 0.36329 1.000
Cu17    Cu   0.14852 0.81741 0.12755 1.000
Cu18    Cu   0.37791 0.48098 0.14317 1.000
Cu19    Cu   0.14096 0.58526 0.37224 1.000
Cu20    Cu   0.60594 0.68492 0.89364 1.000
Cu21    Cu   0.81317 0.66508 0.65037 1.000
Cu22    Cu   0.29463 0.55741 0.91112 1.000
Cu23    Cu   0.0415 0.45736 0.61329 1.000
Cu24    Cu   0.34913 0.1083 0.6399 1.000
Cu25    Cu   0.12901 0.14148 0.81445 1.000
Cu26    Cu   0.49008 0.77624 0.64467 1.000
Cu27    Cu   0.86553 0.91802 0.91969 1.000
Cu28    Cu   0.5614 0.33986 0.34985 1.000
Cu29    Cu   0.08991 0.38904 0.03163 1.000
Cu30    Cu   0.38671 0.18353 0.17116 1.000
Cu31    Cu   0.5763 0.16872 0.85668 1.000
Cu32    Cu   0.05927 0.05727 0.54929 1.000
O33     O    0.74304 0.74197 0.24008 1.000
O34     O    0.50777 0.48843 0.96032 1.000
O35     O    0.46978 0.00915 0.49348 1.000
O36     O    0.89689 0.55667 0.47652 1.000
O37     O    0.51967 0.04559 0.06563 1.000
O38     O    0.72509 0.1807 0.2727 1.000
O39     O    0.71753 0.84922 0.76251 1.000
O40     O    0.23736 0.76591 0.84999 1.000
O41     O    0.86564 0.45988 0.97527 1.000
O42     O    0.30843 0.69983 0.22791 1.000
O43     O    0.08728 0.8552 0.50426 1.000
O44     O    0.15016 0.38396 0.77983 1.000
O45     O    0.07048 0.97641 0.99571 1.000
O46     O    0.1779 0.22933 0.14251 1.000
O47     O    0.86461 0.17384 0.5778 1.000
O48     O    0.5811 0.49666 0.52765 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.295'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.17029 0.32834 0.33278 1.000
Cu2     Cu   0.62336 0.61117 0.35934 1.000
Cu3     Cu   0.84578 0.61431 0.10466 1.000
Cu4     Cu   0.85904 0.36237 0.39332 1.000
Cu5     Cu   0.69317 0.35386 0.13866 1.000
Cu6     Cu   0.90254 0.15615 0.11526 1.000
Cu7     Cu   0.71174 0.04601 0.49439 1.000
Cu8     Cu   0.69726 0.94236 0.18393 1.000
Cu9     Cu   0.93786 0.79036 0.36577 1.000
Cu10    Cu   0.35798 0.94495 0.93055 1.000
Cu11    Cu   0.20758 0.87568 0.6771 1.000
Cu12    Cu   0.37569 0.54359 0.51649 1.000
Cu13    Cu   0.99782 0.64608 0.89513 1.000
Cu14    Cu   0.85655 0.24371 0.78075 1.000
Cu15    Cu   0.47805 0.3869 0.69916 1.000
Cu16    Cu   0.37499 0.84738 0.36322 1.000
Cu17    Cu   0.14838 0.8179 0.12689 1.000
Cu18    Cu   0.37799 0.48175 0.14296 1.000
Cu19    Cu   0.14062 0.58494 0.37193 1.000
Cu20    Cu   0.60607 0.68427 0.89258 1.000
Cu21    Cu   0.81364 0.66502 0.65101 1.000
Cu22    Cu   0.29447 0.55796 0.91085 1.000
Cu23    Cu   0.04171 0.4576 0.61296 1.000
Cu24    Cu   0.34886 0.10874 0.63935 1.000
Cu25    Cu   0.1287 0.14144 0.81401 1.000
Cu26    Cu   0.48935 0.77474 0.64452 1.000
Cu27    Cu   0.86494 0.91843 0.91924 1.000
Cu28    Cu   0.56127 0.3397 0.34981 1.000
Cu29    Cu   0.09036 0.38891 0.03145 1.000
Cu30    Cu   0.38655 0.18299 0.17071 1.000
Cu31    Cu   0.57667 0.16849 0.85685 1.000
Cu32    Cu   0.05994 0.05572 0.54969 1.000
O33     O    0.74283 0.74107 0.24049 1.000
O34     O    0.50815 0.48973 0.96067 1.000
O35     O    0.4694 0.00874 0.49437 1.000
O36     O    0.89707 0.55651 0.47708 1.000
O37     O    0.51845 0.04681 0.06547 1.000
O38     O    0.72715 0.18058 0.27339 1.000
O39     O    0.71823 0.8497 0.76305 1.000
O40     O    0.23733 0.76645 0.85099 1.000
O41     O    0.86598 0.4589 0.97509 1.000
O42     O    0.30734 0.70038 0.22924 1.000
O43     O    0.08923 0.85579 0.50442 1.000
O44     O    0.14924 0.3845 0.78038 1.000
O45     O    0.06984 0.97582 0.99599 1.000
O46     O    0.17822 0.22892 0.14357 1.000
O47     O    0.86414 0.17327 0.57789 1.000
O48     O    0.58104 0.49613 0.52754 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.296'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1699 0.32865 0.33284 1.000
Cu2     Cu   0.62277 0.61145 0.35913 1.000
Cu3     Cu   0.84563 0.61412 0.10454 1.000
Cu4     Cu   0.86009 0.36268 0.39355 1.000
Cu5     Cu   0.69256 0.35358 0.13826 1.000
Cu6     Cu   0.90248 0.15604 0.11468 1.000
Cu7     Cu   0.71245 0.04615 0.49499 1.000
Cu8     Cu   0.69767 0.94235 0.18427 1.000
Cu9     Cu   0.93762 0.79069 0.36643 1.000
Cu10    Cu   0.35791 0.94551 0.92943 1.000
Cu11    Cu   0.20676 0.87536 0.6774 1.000
Cu12    Cu   0.37571 0.54452 0.51774 1.000
Cu13    Cu   0.99749 0.64663 0.89506 1.000
Cu14    Cu   0.85743 0.24294 0.78136 1.000
Cu15    Cu   0.47766 0.3875 0.6997 1.000
Cu16    Cu   0.37575 0.84721 0.36317 1.000
Cu17    Cu   0.14825 0.81839 0.12623 1.000
Cu18    Cu   0.37808 0.48252 0.1428 1.000
Cu19    Cu   0.14027 0.58464 0.37161 1.000
Cu20    Cu   0.60622 0.68362 0.89151 1.000
Cu21    Cu   0.81411 0.66498 0.65165 1.000
Cu22    Cu   0.2943 0.55853 0.91054 1.000
Cu23    Cu   0.04192 0.45784 0.61263 1.000
Cu24    Cu   0.34859 0.1092 0.63879 1.000
Cu25    Cu   0.12839 0.14142 0.81359 1.000
Cu26    Cu   0.48863 0.77326 0.64437 1.000
Cu27    Cu   0.86436 0.91883 0.91878 1.000
Cu28    Cu   0.56111 0.33954 0.3498 1.000
Cu29    Cu   0.09079 0.38879 0.03126 1.000
Cu30    Cu   0.3864 0.18244 0.17025 1.000
Cu31    Cu   0.57703 0.16825 0.85704 1.000
Cu32    Cu   0.06059 0.05419 0.55009 1.000
O33     O    0.74268 0.74022 0.24092 1.000
O34     O    0.50856 0.49104 0.961 1.000
O35     O    0.46911 0.00825 0.4952 1.000
O36     O    0.89731 0.55638 0.47769 1.000
O37     O    0.51725 0.04801 0.06523 1.000
O38     O    0.72928 0.18044 0.27411 1.000
O39     O    0.71891 0.85008 0.76363 1.000
O40     O    0.23732 0.76692 0.85208 1.000
O41     O    0.86637 0.45779 0.9748 1.000
O42     O    0.30616 0.70088 0.23057 1.000
O43     O    0.09119 0.8563 0.50449 1.000
O44     O    0.14836 0.38498 0.78096 1.000
O45     O    0.06907 0.9753 0.99627 1.000
O46     O    0.17853 0.22848 0.14467 1.000
O47     O    0.86373 0.17272 0.57795 1.000
O48     O    0.58101 0.4955 0.52751 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.297'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16952 0.32895 0.33291 1.000
Cu2     Cu   0.62218 0.61176 0.3589 1.000
Cu3     Cu   0.84546 0.61393 0.10445 1.000
Cu4     Cu   0.86115 0.36296 0.39377 1.000
Cu5     Cu   0.69195 0.35332 0.1378 1.000
Cu6     Cu   0.90243 0.15592 0.11408 1.000
Cu7     Cu   0.71314 0.04628 0.49559 1.000
Cu8     Cu   0.69807 0.94237 0.1846 1.000
Cu9     Cu   0.93736 0.79104 0.36709 1.000
Cu10    Cu   0.35784 0.94608 0.9283 1.000
Cu11    Cu   0.20595 0.87502 0.67772 1.000
Cu12    Cu   0.37568 0.54548 0.51899 1.000
Cu13    Cu   0.99718 0.64718 0.89497 1.000
Cu14    Cu   0.8583 0.24218 0.782 1.000
Cu15    Cu   0.47728 0.38808 0.70027 1.000
Cu16    Cu   0.37654 0.84706 0.36314 1.000
Cu17    Cu   0.14811 0.81889 0.12556 1.000
Cu18    Cu   0.37817 0.4833 0.14267 1.000
Cu19    Cu   0.13992 0.58436 0.37128 1.000
Cu20    Cu   0.60636 0.68297 0.89042 1.000
Cu21    Cu   0.81458 0.66495 0.65231 1.000
Cu22    Cu   0.29413 0.55911 0.91019 1.000
Cu23    Cu   0.04214 0.4581 0.6123 1.000
Cu24    Cu   0.34832 0.10967 0.63825 1.000
Cu25    Cu   0.12809 0.1414 0.81319 1.000
Cu26    Cu   0.4879 0.77177 0.64421 1.000
Cu27    Cu   0.86379 0.91924 0.91831 1.000
Cu28    Cu   0.56091 0.33935 0.34983 1.000
Cu29    Cu   0.09122 0.38867 0.03106 1.000
Cu30    Cu   0.38625 0.18189 0.16977 1.000
Cu31    Cu   0.57739 0.16799 0.85724 1.000
Cu32    Cu   0.0612 0.05271 0.55048 1.000
O33     O    0.7426 0.73942 0.24138 1.000
O34     O    0.50902 0.49237 0.9613 1.000
O35     O    0.46889 0.00766 0.49595 1.000
O36     O    0.89764 0.55629 0.47832 1.000
O37     O    0.51606 0.04918 0.0649 1.000
O38     O    0.73148 0.1803 0.27485 1.000
O39     O    0.71956 0.85035 0.76423 1.000
O40     O    0.23733 0.76732 0.85324 1.000
O41     O    0.86683 0.45658 0.97442 1.000
O42     O    0.30488 0.70131 0.23189 1.000
O43     O    0.09316 0.85669 0.50442 1.000
O44     O    0.1475 0.38541 0.78158 1.000
O45     O    0.06817 0.97485 0.99656 1.000
O46     O    0.17883 0.22801 0.14581 1.000
O47     O    0.86338 0.17221 0.578 1.000
O48     O    0.58102 0.49476 0.52756 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.298'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16914 0.32923 0.33299 1.000
Cu2     Cu   0.62159 0.61208 0.35866 1.000
Cu3     Cu   0.84528 0.61376 0.10439 1.000
Cu4     Cu   0.86222 0.36322 0.39398 1.000
Cu5     Cu   0.69135 0.35306 0.13728 1.000
Cu6     Cu   0.9024 0.15577 0.11347 1.000
Cu7     Cu   0.71381 0.0464 0.4962 1.000
Cu8     Cu   0.69846 0.9424 0.18493 1.000
Cu9     Cu   0.93708 0.7914 0.36775 1.000
Cu10    Cu   0.35778 0.94666 0.92716 1.000
Cu11    Cu   0.20513 0.87466 0.67806 1.000
Cu12    Cu   0.37562 0.54645 0.52023 1.000
Cu13    Cu   0.99688 0.64775 0.89486 1.000
Cu14    Cu   0.85918 0.24142 0.78265 1.000
Cu15    Cu   0.47691 0.38866 0.70087 1.000
Cu16    Cu   0.37734 0.84693 0.36313 1.000
Cu17    Cu   0.14797 0.81939 0.12488 1.000
Cu18    Cu   0.37828 0.48408 0.14258 1.000
Cu19    Cu   0.13957 0.58411 0.37094 1.000
Cu20    Cu   0.60652 0.6823 0.88931 1.000
Cu21    Cu   0.81504 0.66495 0.65297 1.000
Cu22    Cu   0.29395 0.5597 0.9098 1.000
Cu23    Cu   0.04237 0.45835 0.61197 1.000
Cu24    Cu   0.34806 0.11017 0.6377 1.000
Cu25    Cu   0.12779 0.14138 0.81279 1.000
Cu26    Cu   0.48717 0.7703 0.64405 1.000
Cu27    Cu   0.86322 0.91965 0.91782 1.000
Cu28    Cu   0.56069 0.33916 0.34989 1.000
Cu29    Cu   0.09163 0.38856 0.03086 1.000
Cu30    Cu   0.3861 0.18133 0.16929 1.000
Cu31    Cu   0.57776 0.16773 0.85745 1.000
Cu32    Cu   0.06179 0.05126 0.55086 1.000
O33     O    0.74258 0.73869 0.24186 1.000
O34     O    0.50951 0.49371 0.96158 1.000
O35     O    0.46877 0.00698 0.49662 1.000
O36     O    0.89805 0.55625 0.47899 1.000
O37     O    0.51491 0.05032 0.06448 1.000
O38     O    0.73377 0.18015 0.2756 1.000
O39     O    0.72018 0.85051 0.76487 1.000
O40     O    0.23735 0.76767 0.85448 1.000
O41     O    0.86735 0.45525 0.97394 1.000
O42     O    0.3035 0.70169 0.2332 1.000
O43     O    0.09514 0.85696 0.50421 1.000
O44     O    0.14667 0.38579 0.78223 1.000
O45     O    0.06714 0.97448 0.99686 1.000
O46     O    0.1791 0.22751 0.147 1.000
O47     O    0.86312 0.17173 0.57803 1.000
O48     O    0.58107 0.49393 0.52769 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.299'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16876 0.32951 0.33309 1.000
Cu2     Cu   0.62099 0.61242 0.35842 1.000
Cu3     Cu   0.84507 0.61358 0.10435 1.000
Cu4     Cu   0.86329 0.36346 0.39419 1.000
Cu5     Cu   0.69076 0.35282 0.13671 1.000
Cu6     Cu   0.90238 0.15561 0.11286 1.000
Cu7     Cu   0.71445 0.04651 0.49682 1.000
Cu8     Cu   0.69884 0.94245 0.18525 1.000
Cu9     Cu   0.93679 0.79177 0.36841 1.000
Cu10    Cu   0.35774 0.94725 0.92602 1.000
Cu11    Cu   0.20433 0.87427 0.67842 1.000
Cu12    Cu   0.37551 0.54745 0.52146 1.000
Cu13    Cu   0.9966 0.64832 0.89472 1.000
Cu14    Cu   0.86005 0.24066 0.78333 1.000
Cu15    Cu   0.47654 0.38922 0.7015 1.000
Cu16    Cu   0.37818 0.84681 0.36315 1.000
Cu17    Cu   0.14784 0.81989 0.1242 1.000
Cu18    Cu   0.3784 0.48486 0.14253 1.000
Cu19    Cu   0.13922 0.58389 0.37059 1.000
Cu20    Cu   0.60669 0.68164 0.88819 1.000
Cu21    Cu   0.81549 0.66496 0.65366 1.000
Cu22    Cu   0.29376 0.56029 0.90938 1.000
Cu23    Cu   0.04261 0.45862 0.61164 1.000
Cu24    Cu   0.3478 0.11069 0.63716 1.000
Cu25    Cu   0.1275 0.14137 0.81241 1.000
Cu26    Cu   0.48644 0.76882 0.64389 1.000
Cu27    Cu   0.86266 0.92007 0.91732 1.000
Cu28    Cu   0.56043 0.33895 0.34998 1.000
Cu29    Cu   0.09202 0.38844 0.03065 1.000
Cu30    Cu   0.38595 0.18077 0.1688 1.000
Cu31    Cu   0.57812 0.16745 0.85768 1.000
Cu32    Cu   0.06233 0.04985 0.55124 1.000
O33     O    0.74263 0.73803 0.24236 1.000
O34     O    0.51005 0.49506 0.96184 1.000
O35     O    0.46875 0.0062 0.49722 1.000
O36     O    0.89852 0.55626 0.47969 1.000
O37     O    0.51379 0.05141 0.06396 1.000
O38     O    0.73612 0.17999 0.27637 1.000
O39     O    0.72077 0.85056 0.76552 1.000
O40     O    0.2374 0.76797 0.8558 1.000
O41     O    0.86793 0.45383 0.97337 1.000
O42     O    0.30201 0.70199 0.23449 1.000
O43     O    0.09712 0.85708 0.50384 1.000
O44     O    0.14587 0.38612 0.78291 1.000
O45     O    0.06597 0.97419 0.99717 1.000
O46     O    0.17935 0.22699 0.14822 1.000
O47     O    0.86293 0.17129 0.57807 1.000
O48     O    0.58114 0.49299 0.52789 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.300'
_cell_length_a 8.59015027
_cell_length_b 8.59015027
_cell_length_c 8.59015027
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16838 0.32978 0.3332 1.000
Cu2     Cu   0.62039 0.61278 0.35817 1.000
Cu3     Cu   0.84484 0.6134 0.10433 1.000
Cu4     Cu   0.86437 0.36367 0.39439 1.000
Cu5     Cu   0.69017 0.35259 0.13608 1.000
Cu6     Cu   0.90238 0.15544 0.11223 1.000
Cu7     Cu   0.71506 0.04662 0.49744 1.000
Cu8     Cu   0.69921 0.94252 0.18558 1.000
Cu9     Cu   0.93648 0.79215 0.36907 1.000
Cu10    Cu   0.3577 0.94784 0.92487 1.000
Cu11    Cu   0.20353 0.87385 0.67882 1.000
Cu12    Cu   0.37536 0.54846 0.52269 1.000
Cu13    Cu   0.99634 0.64891 0.89457 1.000
Cu14    Cu   0.86092 0.2399 0.78402 1.000
Cu15    Cu   0.47617 0.38977 0.70218 1.000
Cu16    Cu   0.37904 0.84672 0.3632 1.000
Cu17    Cu   0.1477 0.8204 0.12351 1.000
Cu18    Cu   0.37853 0.48565 0.14251 1.000
Cu19    Cu   0.13887 0.58369 0.37023 1.000
Cu20    Cu   0.60686 0.68097 0.88705 1.000
Cu21    Cu   0.81595 0.66499 0.65435 1.000
Cu22    Cu   0.29357 0.5609 0.90891 1.000
Cu23    Cu   0.04285 0.45888 0.61132 1.000
Cu24    Cu   0.34754 0.11123 0.63663 1.000
Cu25    Cu   0.12721 0.14136 0.81204 1.000
Cu26    Cu   0.48571 0.76735 0.64372 1.000
Cu27    Cu   0.8621 0.9205 0.91682 1.000
Cu28    Cu   0.56014 0.33873 0.35011 1.000
Cu29    Cu   0.09241 0.38833 0.03043 1.000
Cu30    Cu   0.38579 0.1802 0.1683 1.000
Cu31    Cu   0.57849 0.16716 0.85792 1.000
Cu32    Cu   0.06284 0.04849 0.55162 1.000
O33     O    0.74275 0.73745 0.24288 1.000
O34     O    0.51062 0.49642 0.96207 1.000
O35     O    0.46882 0.00532 0.49775 1.000
O36     O    0.89907 0.55632 0.48042 1.000
O37     O    0.51272 0.05246 0.06334 1.000
O38     O    0.73855 0.17985 0.27715 1.000
O39     O    0.72132 0.8505 0.7662 1.000
O40     O    0.23746 0.76822 0.85718 1.000
O41     O    0.86856 0.45231 0.97272 1.000
O42     O    0.30042 0.70223 0.23576 1.000
O43     O    0.09911 0.85704 0.50328 1.000
O44     O    0.1451 0.38639 0.78362 1.000
O45     O    0.06466 0.97399 0.99748 1.000
O46     O    0.17956 0.22645 0.14948 1.000
O47     O    0.86285 0.17089 0.57811 1.000
O48     O    0.58125 0.49196 0.52815 1.000
