
# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.1'
_cell_length_a 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_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 0.25 0.75 1.000
Cu2     Cu   0.375 0.25 0.25 1.000
Cu3     Cu   0.125 0.75 0.25 1.000
Cu4     Cu   0.375 0.75 0.75 1.000
Cu5     Cu   0.625 0.25 0.75 1.000
Cu6     Cu   0.875 0.25 0.25 1.000
Cu7     Cu   0.625 0.75 0.25 1.000
Cu8     Cu   0.875 0.75 0.75 1.000
O9      O    0.25 0.5 0.5 1.000
O10     O    0 0 0 1.000
O11     O    0.75 0.5 0.5 1.000
O12     O    0.5 0 0 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12518 0.24838 0.75018 1.000
Cu2     Cu   0.37536 0.25106 0.24896 1.000
Cu3     Cu   0.12462 0.74988 0.25029 1.000
Cu4     Cu   0.37572 0.75016 0.7492 1.000
Cu5     Cu   0.62423 0.25046 0.75053 1.000
Cu6     Cu   0.87542 0.24929 0.24955 1.000
Cu7     Cu   0.62408 0.75211 0.24999 1.000
Cu8     Cu   0.87494 0.75024 0.7496 1.000
O9      O    0.2517 0.49864 0.50267 1.000
O10     O    0.99955 0.99906 0.99895 1.000
O11     O    0.75063 0.49769 0.50007 1.000
O12     O    0.4999 0.99829 0.00513 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12536 0.24676 0.75035 1.000
Cu2     Cu   0.37571 0.25213 0.24792 1.000
Cu3     Cu   0.12424 0.74975 0.25058 1.000
Cu4     Cu   0.37644 0.75033 0.7484 1.000
Cu5     Cu   0.62346 0.25092 0.75106 1.000
Cu6     Cu   0.87585 0.24858 0.2491 1.000
Cu7     Cu   0.62316 0.75421 0.24998 1.000
Cu8     Cu   0.87489 0.75048 0.7492 1.000
O9      O    0.25338 0.4973 0.50531 1.000
O10     O    0.99911 0.99813 0.9979 1.000
O11     O    0.75126 0.49541 0.50013 1.000
O12     O    0.49979 0.99661 0.0102 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12554 0.24514 0.75053 1.000
Cu2     Cu   0.37607 0.25319 0.24689 1.000
Cu3     Cu   0.12387 0.74962 0.25087 1.000
Cu4     Cu   0.37717 0.7505 0.74762 1.000
Cu5     Cu   0.62269 0.25138 0.75159 1.000
Cu6     Cu   0.87627 0.24787 0.24864 1.000
Cu7     Cu   0.62226 0.75628 0.25 1.000
Cu8     Cu   0.87483 0.75071 0.74879 1.000
O9      O    0.25503 0.49597 0.50791 1.000
O10     O    0.99867 0.9972 0.99686 1.000
O11     O    0.75186 0.49317 0.50017 1.000
O12     O    0.49967 0.99498 0.01516 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12572 0.24353 0.7507 1.000
Cu2     Cu   0.37642 0.25427 0.24587 1.000
Cu3     Cu   0.1235 0.74947 0.25118 1.000
Cu4     Cu   0.3779 0.75068 0.74684 1.000
Cu5     Cu   0.62191 0.25183 0.75213 1.000
Cu6     Cu   0.87669 0.24716 0.24819 1.000
Cu7     Cu   0.62137 0.75832 0.25006 1.000
Cu8     Cu   0.87477 0.75094 0.74838 1.000
O9      O    0.25663 0.49467 0.51044 1.000
O10     O    0.99824 0.99628 0.99584 1.000
O11     O    0.75245 0.49099 0.50018 1.000
O12     O    0.49952 0.99345 0.01994 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12591 0.24191 0.75087 1.000
Cu2     Cu   0.37676 0.25535 0.24486 1.000
Cu3     Cu   0.12314 0.74931 0.2515 1.000
Cu4     Cu   0.37863 0.75087 0.74608 1.000
Cu5     Cu   0.62114 0.25227 0.75268 1.000
Cu6     Cu   0.87711 0.24645 0.24774 1.000
Cu7     Cu   0.62051 0.76032 0.25015 1.000
Cu8     Cu   0.8747 0.75115 0.74795 1.000
O9      O    0.25817 0.4934 0.51288 1.000
O10     O    0.99783 0.99537 0.99485 1.000
O11     O    0.75299 0.48889 0.50017 1.000
O12     O    0.49933 0.99202 0.02448 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1261 0.2403 0.75104 1.000
Cu2     Cu   0.37711 0.25643 0.24386 1.000
Cu3     Cu   0.12278 0.74914 0.25184 1.000
Cu4     Cu   0.37938 0.75107 0.74535 1.000
Cu5     Cu   0.62036 0.2527 0.75324 1.000
Cu6     Cu   0.87754 0.24573 0.24729 1.000
Cu7     Cu   0.61967 0.76226 0.25031 1.000
Cu8     Cu   0.87463 0.75136 0.74752 1.000
O9      O    0.25965 0.49215 0.51523 1.000
O10     O    0.99744 0.99446 0.99388 1.000
O11     O    0.7535 0.48689 0.50012 1.000
O12     O    0.4991 0.99075 0.02873 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1263 0.23869 0.7512 1.000
Cu2     Cu   0.37745 0.25754 0.24288 1.000
Cu3     Cu   0.12243 0.74895 0.2522 1.000
Cu4     Cu   0.38014 0.75129 0.74463 1.000
Cu5     Cu   0.61957 0.25312 0.75382 1.000
Cu6     Cu   0.87796 0.24502 0.24683 1.000
Cu7     Cu   0.61887 0.76413 0.25054 1.000
Cu8     Cu   0.87455 0.75154 0.74706 1.000
O9      O    0.26105 0.49094 0.51746 1.000
O10     O    0.99706 0.99357 0.99295 1.000
O11     O    0.75396 0.48499 0.50004 1.000
O12     O    0.49879 0.98965 0.03263 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1265 0.23708 0.75135 1.000
Cu2     Cu   0.37778 0.25866 0.24191 1.000
Cu3     Cu   0.12209 0.74874 0.25257 1.000
Cu4     Cu   0.38091 0.75153 0.74394 1.000
Cu5     Cu   0.61878 0.25353 0.75441 1.000
Cu6     Cu   0.87839 0.2443 0.24638 1.000
Cu7     Cu   0.6181 0.76593 0.25084 1.000
Cu8     Cu   0.87447 0.75171 0.74659 1.000
O9      O    0.26237 0.48974 0.51957 1.000
O10     O    0.99672 0.99269 0.99206 1.000
O11     O    0.75438 0.48321 0.49992 1.000
O12     O    0.4984 0.98877 0.03614 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12671 0.23545 0.7515 1.000
Cu2     Cu   0.37811 0.25981 0.24095 1.000
Cu3     Cu   0.12176 0.74851 0.25297 1.000
Cu4     Cu   0.3817 0.75179 0.74327 1.000
Cu5     Cu   0.61797 0.25394 0.75501 1.000
Cu6     Cu   0.87882 0.24357 0.24592 1.000
Cu7     Cu   0.61738 0.76765 0.25124 1.000
Cu8     Cu   0.87437 0.75186 0.7461 1.000
O9      O    0.26359 0.48856 0.52156 1.000
O10     O    0.99639 0.99182 0.99121 1.000
O11     O    0.75475 0.48154 0.49978 1.000
O12     O    0.4979 0.98814 0.0392 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12693 0.23382 0.75165 1.000
Cu2     Cu   0.37843 0.26099 0.24001 1.000
Cu3     Cu   0.12143 0.74825 0.2534 1.000
Cu4     Cu   0.38252 0.75208 0.74263 1.000
Cu5     Cu   0.61716 0.25434 0.75564 1.000
Cu6     Cu   0.87925 0.24284 0.24546 1.000
Cu7     Cu   0.6167 0.76928 0.25175 1.000
Cu8     Cu   0.87427 0.75198 0.74557 1.000
O9      O    0.26472 0.48739 0.52342 1.000
O10     O    0.9961 0.99095 0.99041 1.000
O11     O    0.75506 0.47999 0.4996 1.000
O12     O    0.49729 0.98776 0.04178 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12715 0.23217 0.75178 1.000
Cu2     Cu   0.37875 0.2622 0.23908 1.000
Cu3     Cu   0.12111 0.74796 0.25385 1.000
Cu4     Cu   0.38335 0.75239 0.74201 1.000
Cu5     Cu   0.61633 0.25473 0.75629 1.000
Cu6     Cu   0.87969 0.24209 0.24499 1.000
Cu7     Cu   0.61607 0.77083 0.25237 1.000
Cu8     Cu   0.87415 0.75208 0.74502 1.000
O9      O    0.26575 0.48623 0.52515 1.000
O10     O    0.99584 0.9901 0.98965 1.000
O11     O    0.75532 0.47857 0.49939 1.000
O12     O    0.49655 0.98767 0.04383 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12739 0.23049 0.75191 1.000
Cu2     Cu   0.37906 0.26347 0.23816 1.000
Cu3     Cu   0.12079 0.74765 0.25434 1.000
Cu4     Cu   0.38422 0.75273 0.74141 1.000
Cu5     Cu   0.61548 0.25512 0.75696 1.000
Cu6     Cu   0.88014 0.24134 0.24452 1.000
Cu7     Cu   0.6155 0.77228 0.25311 1.000
Cu8     Cu   0.87402 0.75216 0.74443 1.000
O9      O    0.26667 0.48507 0.52675 1.000
O10     O    0.99561 0.98925 0.98893 1.000
O11     O    0.75552 0.47727 0.49915 1.000
O12     O    0.49567 0.98788 0.04532 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12765 0.22879 0.75204 1.000
Cu2     Cu   0.37936 0.26479 0.23725 1.000
Cu3     Cu   0.12048 0.74731 0.25487 1.000
Cu4     Cu   0.38513 0.7531 0.74083 1.000
Cu5     Cu   0.61461 0.2555 0.75766 1.000
Cu6     Cu   0.8806 0.24056 0.24404 1.000
Cu7     Cu   0.61497 0.77365 0.25398 1.000
Cu8     Cu   0.87388 0.7522 0.7438 1.000
O9      O    0.2675 0.48392 0.52822 1.000
O10     O    0.99542 0.98839 0.98828 1.000
O11     O    0.75566 0.47609 0.49888 1.000
O12     O    0.49464 0.98839 0.04623 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12792 0.22705 0.75216 1.000
Cu2     Cu   0.37965 0.26619 0.23636 1.000
Cu3     Cu   0.12017 0.74693 0.25543 1.000
Cu4     Cu   0.38607 0.75351 0.74028 1.000
Cu5     Cu   0.61372 0.25589 0.75839 1.000
Cu6     Cu   0.88106 0.23977 0.24356 1.000
Cu7     Cu   0.6145 0.77493 0.255 1.000
Cu8     Cu   0.87372 0.75222 0.74313 1.000
O9      O    0.26821 0.48276 0.52957 1.000
O10     O    0.99527 0.98754 0.98767 1.000
O11     O    0.75574 0.47504 0.49858 1.000
O12     O    0.49347 0.98919 0.04655 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12821 0.22527 0.75227 1.000
Cu2     Cu   0.37994 0.26766 0.23547 1.000
Cu3     Cu   0.11986 0.74652 0.25603 1.000
Cu4     Cu   0.38705 0.75394 0.73974 1.000
Cu5     Cu   0.6128 0.25628 0.75915 1.000
Cu6     Cu   0.88154 0.23896 0.24306 1.000
Cu7     Cu   0.61407 0.77612 0.25616 1.000
Cu8     Cu   0.87354 0.7522 0.74241 1.000
O9      O    0.26882 0.4816 0.53079 1.000
O10     O    0.99516 0.98667 0.98711 1.000
O11     O    0.75575 0.47411 0.49825 1.000
O12     O    0.49216 0.99028 0.04625 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12852 0.22343 0.75237 1.000
Cu2     Cu   0.38022 0.26923 0.2346 1.000
Cu3     Cu   0.11956 0.74606 0.25669 1.000
Cu4     Cu   0.38807 0.75441 0.73921 1.000
Cu5     Cu   0.61184 0.25668 0.75994 1.000
Cu6     Cu   0.88203 0.23813 0.24256 1.000
Cu7     Cu   0.61369 0.77724 0.25748 1.000
Cu8     Cu   0.87335 0.75215 0.74162 1.000
O9      O    0.26931 0.48044 0.53189 1.000
O10     O    0.9951 0.98578 0.98661 1.000
O11     O    0.7557 0.47331 0.4979 1.000
O12     O    0.49072 0.99162 0.04532 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12885 0.22154 0.75246 1.000
Cu2     Cu   0.38049 0.2709 0.23373 1.000
Cu3     Cu   0.11925 0.74556 0.25739 1.000
Cu4     Cu   0.38915 0.75492 0.73868 1.000
Cu5     Cu   0.61085 0.25709 0.76078 1.000
Cu6     Cu   0.88253 0.23727 0.24205 1.000
Cu7     Cu   0.61336 0.7783 0.25894 1.000
Cu8     Cu   0.87313 0.75206 0.74078 1.000
O9      O    0.2697 0.47928 0.53287 1.000
O10     O    0.99508 0.98487 0.98616 1.000
O11     O    0.75557 0.47263 0.49751 1.000
O12     O    0.48916 0.99319 0.04378 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1292 0.21959 0.75254 1.000
Cu2     Cu   0.38075 0.27269 0.23288 1.000
Cu3     Cu   0.11895 0.74502 0.25816 1.000
Cu4     Cu   0.39027 0.75546 0.73816 1.000
Cu5     Cu   0.60983 0.2575 0.76164 1.000
Cu6     Cu   0.88305 0.23638 0.24153 1.000
Cu7     Cu   0.61306 0.77929 0.26056 1.000
Cu8     Cu   0.87289 0.75193 0.73988 1.000
O9      O    0.26997 0.47812 0.53373 1.000
O10     O    0.99511 0.98392 0.98577 1.000
O11     O    0.75537 0.47207 0.4971 1.000
O12     O    0.48752 0.99495 0.04162 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12958 0.21757 0.75261 1.000
Cu2     Cu   0.38099 0.27461 0.23205 1.000
Cu3     Cu   0.11864 0.74442 0.25897 1.000
Cu4     Cu   0.39145 0.75603 0.73763 1.000
Cu5     Cu   0.60876 0.25793 0.76255 1.000
Cu6     Cu   0.88358 0.23547 0.241 1.000
Cu7     Cu   0.61281 0.78024 0.26233 1.000
Cu8     Cu   0.87262 0.75176 0.7389 1.000
O9      O    0.27012 0.477 0.53448 1.000
O10     O    0.9952 0.98293 0.98543 1.000
O11     O    0.75509 0.47163 0.49666 1.000
O12     O    0.48581 0.99686 0.03886 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12999 0.21548 0.75267 1.000
Cu2     Cu   0.38122 0.27666 0.23123 1.000
Cu3     Cu   0.11834 0.74377 0.25986 1.000
Cu4     Cu   0.39268 0.75662 0.7371 1.000
Cu5     Cu   0.60766 0.25838 0.76349 1.000
Cu6     Cu   0.88413 0.23454 0.24047 1.000
Cu7     Cu   0.61258 0.78114 0.26425 1.000
Cu8     Cu   0.87234 0.75155 0.73785 1.000
O9      O    0.27016 0.4759 0.53512 1.000
O10     O    0.99534 0.9819 0.98515 1.000
O11     O    0.75473 0.47131 0.49619 1.000
O12     O    0.48407 0.99889 0.03553 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13042 0.21332 0.75271 1.000
Cu2     Cu   0.38143 0.27885 0.23044 1.000
Cu3     Cu   0.11803 0.74307 0.2608 1.000
Cu4     Cu   0.39395 0.75722 0.73654 1.000
Cu5     Cu   0.60651 0.25885 0.76446 1.000
Cu6     Cu   0.88468 0.23358 0.23993 1.000
Cu7     Cu   0.61238 0.782 0.26631 1.000
Cu8     Cu   0.87202 0.75129 0.73674 1.000
O9      O    0.27009 0.47485 0.53565 1.000
O10     O    0.99553 0.9808 0.98492 1.000
O11     O    0.75429 0.4711 0.49569 1.000
O12     O    0.48232 0.001 0.03167 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13088 0.21111 0.75274 1.000
Cu2     Cu   0.38162 0.28118 0.22968 1.000
Cu3     Cu   0.11773 0.74231 0.26181 1.000
Cu4     Cu   0.39527 0.75784 0.73597 1.000
Cu5     Cu   0.60534 0.25933 0.76546 1.000
Cu6     Cu   0.88525 0.23261 0.2394 1.000
Cu7     Cu   0.61221 0.78284 0.2685 1.000
Cu8     Cu   0.87169 0.75099 0.73555 1.000
O9      O    0.26989 0.47386 0.53607 1.000
O10     O    0.99578 0.97964 0.98475 1.000
O11     O    0.75377 0.47101 0.49517 1.000
O12     O    0.48061 0.00316 0.02734 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13137 0.20883 0.75275 1.000
Cu2     Cu   0.3818 0.28365 0.22895 1.000
Cu3     Cu   0.11743 0.7415 0.26288 1.000
Cu4     Cu   0.39662 0.75845 0.73536 1.000
Cu5     Cu   0.60413 0.25984 0.76647 1.000
Cu6     Cu   0.88582 0.23162 0.23887 1.000
Cu7     Cu   0.61206 0.78365 0.27081 1.000
Cu8     Cu   0.87133 0.75065 0.73429 1.000
O9      O    0.26959 0.47297 0.5364 1.000
O10     O    0.99608 0.97841 0.98462 1.000
O11     O    0.75318 0.47102 0.49461 1.000
O12     O    0.47895 0.00533 0.0226 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13188 0.20652 0.75275 1.000
Cu2     Cu   0.38195 0.28624 0.22825 1.000
Cu3     Cu   0.11713 0.74064 0.264 1.000
Cu4     Cu   0.39799 0.75905 0.73471 1.000
Cu5     Cu   0.60291 0.26037 0.7675 1.000
Cu6     Cu   0.8864 0.23063 0.23835 1.000
Cu7     Cu   0.61192 0.78443 0.27321 1.000
Cu8     Cu   0.87095 0.75027 0.73298 1.000
O9      O    0.26918 0.47218 0.53663 1.000
O10     O    0.99643 0.9771 0.98454 1.000
O11     O    0.7525 0.47113 0.49403 1.000
O12     O    0.47739 0.00751 0.01756 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13241 0.20417 0.75273 1.000
Cu2     Cu   0.38208 0.28895 0.2276 1.000
Cu3     Cu   0.11684 0.73972 0.26518 1.000
Cu4     Cu   0.39938 0.75962 0.73401 1.000
Cu5     Cu   0.60167 0.26093 0.76852 1.000
Cu6     Cu   0.88697 0.22964 0.23785 1.000
Cu7     Cu   0.6118 0.7852 0.27569 1.000
Cu8     Cu   0.87055 0.74985 0.73161 1.000
O9      O    0.26867 0.47151 0.53677 1.000
O10     O    0.99683 0.97572 0.9845 1.000
O11     O    0.75176 0.47132 0.49343 1.000
O12     O    0.47594 0.00967 0.01231 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13296 0.2018 0.75269 1.000
Cu2     Cu   0.38219 0.29174 0.22699 1.000
Cu3     Cu   0.11657 0.73877 0.26641 1.000
Cu4     Cu   0.40077 0.76014 0.73326 1.000
Cu5     Cu   0.60043 0.26151 0.76953 1.000
Cu6     Cu   0.88754 0.22867 0.23737 1.000
Cu7     Cu   0.61169 0.78595 0.27823 1.000
Cu8     Cu   0.87014 0.74939 0.73021 1.000
O9      O    0.26806 0.47099 0.53682 1.000
O10     O    0.99727 0.97425 0.9845 1.000
O11     O    0.75096 0.47159 0.49281 1.000
O12     O    0.47463 0.01183 0.00698 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13353 0.19945 0.75263 1.000
Cu2     Cu   0.38228 0.29459 0.22642 1.000
Cu3     Cu   0.1163 0.73778 0.26767 1.000
Cu4     Cu   0.40214 0.76059 0.73245 1.000
Cu5     Cu   0.59921 0.26212 0.77052 1.000
Cu6     Cu   0.88809 0.22771 0.23691 1.000
Cu7     Cu   0.61159 0.78667 0.2808 1.000
Cu8     Cu   0.86971 0.74891 0.72878 1.000
O9      O    0.26737 0.47063 0.5368 1.000
O10     O    0.99775 0.9727 0.98452 1.000
O11     O    0.7501 0.47192 0.49218 1.000
O12     O    0.47348 0.01399 0.0017 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13411 0.19711 0.75255 1.000
Cu2     Cu   0.38235 0.29749 0.22591 1.000
Cu3     Cu   0.11604 0.73676 0.26896 1.000
Cu4     Cu   0.40347 0.76096 0.73157 1.000
Cu5     Cu   0.59801 0.26276 0.77146 1.000
Cu6     Cu   0.88862 0.22678 0.23649 1.000
Cu7     Cu   0.6115 0.78737 0.28337 1.000
Cu8     Cu   0.86928 0.7484 0.72733 1.000
O9      O    0.26661 0.47044 0.53671 1.000
O10     O    0.99825 0.97109 0.98457 1.000
O11     O    0.7492 0.4723 0.49154 1.000
O12     O    0.4725 0.01615 0.9966 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13469 0.19481 0.75246 1.000
Cu2     Cu   0.38241 0.3004 0.22543 1.000
Cu3     Cu   0.1158 0.73572 0.27027 1.000
Cu4     Cu   0.40477 0.76124 0.73061 1.000
Cu5     Cu   0.59685 0.26342 0.77234 1.000
Cu6     Cu   0.88913 0.22589 0.23611 1.000
Cu7     Cu   0.61141 0.78805 0.28592 1.000
Cu8     Cu   0.86885 0.74788 0.72587 1.000
O9      O    0.26578 0.47042 0.53657 1.000
O10     O    0.99877 0.9694 0.98463 1.000
O11     O    0.74827 0.4727 0.4909 1.000
O12     O    0.47168 0.01833 0.99181 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13527 0.19256 0.75235 1.000
Cu2     Cu   0.38244 0.3033 0.225 1.000
Cu3     Cu   0.11558 0.73466 0.27158 1.000
Cu4     Cu   0.40601 0.76142 0.72959 1.000
Cu5     Cu   0.59574 0.26412 0.77317 1.000
Cu6     Cu   0.88961 0.22504 0.23576 1.000
Cu7     Cu   0.61133 0.78871 0.28844 1.000
Cu8     Cu   0.86841 0.74734 0.72443 1.000
O9      O    0.2649 0.47058 0.53637 1.000
O10     O    0.9993 0.96765 0.98471 1.000
O11     O    0.74732 0.47313 0.49026 1.000
O12     O    0.47102 0.02054 0.98742 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13586 0.19038 0.75221 1.000
Cu2     Cu   0.38246 0.30617 0.22461 1.000
Cu3     Cu   0.11537 0.73359 0.2729 1.000
Cu4     Cu   0.40719 0.76147 0.72849 1.000
Cu5     Cu   0.59468 0.26484 0.77391 1.000
Cu6     Cu   0.89007 0.22424 0.23546 1.000
Cu7     Cu   0.61126 0.78934 0.2909 1.000
Cu8     Cu   0.86798 0.74679 0.72301 1.000
O9      O    0.26397 0.47092 0.53612 1.000
O10     O    0.99983 0.96585 0.98479 1.000
O11     O    0.74635 0.47356 0.48962 1.000
O12     O    0.47051 0.02278 0.98354 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13643 0.18827 0.75207 1.000
Cu2     Cu   0.38247 0.30901 0.22426 1.000
Cu3     Cu   0.11518 0.73252 0.27421 1.000
Cu4     Cu   0.4083 0.76141 0.72732 1.000
Cu5     Cu   0.59369 0.26561 0.77457 1.000
Cu6     Cu   0.89049 0.22349 0.23519 1.000
Cu7     Cu   0.61119 0.78995 0.2933 1.000
Cu8     Cu   0.86756 0.74624 0.72161 1.000
O9      O    0.26301 0.47143 0.53584 1.000
O10     O    0.00036 0.964 0.98487 1.000
O11     O    0.74538 0.47397 0.48899 1.000
O12     O    0.47014 0.02505 0.98023 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_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 0.18624 0.75191 1.000
Cu2     Cu   0.38247 0.31178 0.22395 1.000
Cu3     Cu   0.11501 0.73145 0.27551 1.000
Cu4     Cu   0.40934 0.76123 0.72608 1.000
Cu5     Cu   0.59277 0.26641 0.77514 1.000
Cu6     Cu   0.89088 0.22279 0.23497 1.000
Cu7     Cu   0.61112 0.79053 0.29561 1.000
Cu8     Cu   0.86715 0.74569 0.72024 1.000
O9      O    0.26203 0.4721 0.53553 1.000
O10     O    0.00088 0.96211 0.98495 1.000
O11     O    0.74442 0.47437 0.48838 1.000
O12     O    0.46988 0.02733 0.97754 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13757 0.18429 0.75174 1.000
Cu2     Cu   0.38245 0.31449 0.22368 1.000
Cu3     Cu   0.11486 0.73038 0.2768 1.000
Cu4     Cu   0.41031 0.76093 0.72478 1.000
Cu5     Cu   0.59192 0.26726 0.7756 1.000
Cu6     Cu   0.89124 0.22215 0.23479 1.000
Cu7     Cu   0.61106 0.79109 0.29785 1.000
Cu8     Cu   0.86675 0.74515 0.71892 1.000
O9      O    0.26102 0.47292 0.5352 1.000
O10     O    0.00138 0.96018 0.98503 1.000
O11     O    0.74346 0.47473 0.48778 1.000
O12     O    0.46972 0.02961 0.97549 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13812 0.18242 0.75155 1.000
Cu2     Cu   0.38242 0.31714 0.22343 1.000
Cu3     Cu   0.11472 0.72932 0.27807 1.000
Cu4     Cu   0.4112 0.76052 0.72342 1.000
Cu5     Cu   0.59116 0.26816 0.77597 1.000
Cu6     Cu   0.89156 0.22155 0.23465 1.000
Cu7     Cu   0.611 0.79163 0.3 1.000
Cu8     Cu   0.86636 0.74461 0.71763 1.000
O9      O    0.26001 0.47389 0.53485 1.000
O10     O    0.00187 0.95823 0.9851 1.000
O11     O    0.74253 0.47505 0.48719 1.000
O12     O    0.46963 0.03185 0.97411 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13866 0.18063 0.75135 1.000
Cu2     Cu   0.38238 0.31972 0.22321 1.000
Cu3     Cu   0.1146 0.72826 0.27932 1.000
Cu4     Cu   0.41203 0.76 0.72201 1.000
Cu5     Cu   0.59047 0.26911 0.77624 1.000
Cu6     Cu   0.89186 0.22101 0.23455 1.000
Cu7     Cu   0.61094 0.79216 0.30206 1.000
Cu8     Cu   0.86598 0.74407 0.71638 1.000
O9      O    0.25898 0.47498 0.53449 1.000
O10     O    0.00233 0.95624 0.98515 1.000
O11     O    0.74161 0.47532 0.48663 1.000
O12     O    0.46959 0.03403 0.97337 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13919 0.17892 0.75114 1.000
Cu2     Cu   0.38234 0.32225 0.22303 1.000
Cu3     Cu   0.11449 0.7272 0.28056 1.000
Cu4     Cu   0.41279 0.75939 0.72056 1.000
Cu5     Cu   0.58987 0.27011 0.77639 1.000
Cu6     Cu   0.89213 0.22051 0.23448 1.000
Cu7     Cu   0.61088 0.79267 0.30405 1.000
Cu8     Cu   0.86562 0.74355 0.71517 1.000
O9      O    0.25794 0.4762 0.53412 1.000
O10     O    0.00276 0.95423 0.9852 1.000
O11     O    0.74071 0.47554 0.48607 1.000
O12     O    0.46957 0.03611 0.97326 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13972 0.17728 0.75091 1.000
Cu2     Cu   0.38228 0.32471 0.22287 1.000
Cu3     Cu   0.11439 0.72615 0.28178 1.000
Cu4     Cu   0.41349 0.75869 0.71906 1.000
Cu5     Cu   0.58934 0.27118 0.77645 1.000
Cu6     Cu   0.89236 0.22005 0.23445 1.000
Cu7     Cu   0.61083 0.79316 0.30594 1.000
Cu8     Cu   0.86527 0.74303 0.714 1.000
O9      O    0.25691 0.47752 0.53375 1.000
O10     O    0.00317 0.9522 0.98524 1.000
O11     O    0.73984 0.47569 0.48554 1.000
O12     O    0.46957 0.03805 0.97376 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14024 0.1757 0.75068 1.000
Cu2     Cu   0.38222 0.32712 0.22274 1.000
Cu3     Cu   0.11431 0.72511 0.28298 1.000
Cu4     Cu   0.41413 0.7579 0.71754 1.000
Cu5     Cu   0.58888 0.2723 0.77639 1.000
Cu6     Cu   0.89258 0.21963 0.23444 1.000
Cu7     Cu   0.61077 0.79365 0.30776 1.000
Cu8     Cu   0.86493 0.74251 0.71287 1.000
O9      O    0.25587 0.47894 0.53339 1.000
O10     O    0.00355 0.95015 0.98526 1.000
O11     O    0.739 0.47577 0.48502 1.000
O12     O    0.46956 0.03981 0.97484 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14074 0.17419 0.75043 1.000
Cu2     Cu   0.38214 0.32949 0.22264 1.000
Cu3     Cu   0.11424 0.72406 0.28417 1.000
Cu4     Cu   0.41473 0.75705 0.71599 1.000
Cu5     Cu   0.58851 0.27349 0.77624 1.000
Cu6     Cu   0.89276 0.21925 0.23447 1.000
Cu7     Cu   0.61072 0.79413 0.30951 1.000
Cu8     Cu   0.8646 0.742 0.71177 1.000
O9      O    0.25483 0.48045 0.53303 1.000
O10     O    0.0039 0.94809 0.98527 1.000
O11     O    0.73818 0.47579 0.48451 1.000
O12     O    0.46955 0.04137 0.97646 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14125 0.17273 0.75017 1.000
Cu2     Cu   0.38206 0.33183 0.22257 1.000
Cu3     Cu   0.11417 0.72303 0.28535 1.000
Cu4     Cu   0.41527 0.75614 0.71441 1.000
Cu5     Cu   0.5882 0.27474 0.77598 1.000
Cu6     Cu   0.89293 0.2189 0.23452 1.000
Cu7     Cu   0.61066 0.79461 0.31119 1.000
Cu8     Cu   0.86429 0.7415 0.71071 1.000
O9      O    0.25379 0.48202 0.53269 1.000
O10     O    0.00422 0.94601 0.98527 1.000
O11     O    0.7374 0.47572 0.48402 1.000
O12     O    0.46952 0.0427 0.97858 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14175 0.17132 0.7499 1.000
Cu2     Cu   0.38196 0.33414 0.22252 1.000
Cu3     Cu   0.11411 0.72199 0.28651 1.000
Cu4     Cu   0.41577 0.75518 0.71283 1.000
Cu5     Cu   0.58796 0.27605 0.77562 1.000
Cu6     Cu   0.89307 0.21859 0.2346 1.000
Cu7     Cu   0.61061 0.79509 0.3128 1.000
Cu8     Cu   0.86398 0.741 0.70967 1.000
O9      O    0.25276 0.48366 0.53237 1.000
O10     O    0.0045 0.94391 0.98526 1.000
O11     O    0.73664 0.47559 0.48354 1.000
O12     O    0.46947 0.04378 0.98115 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14224 0.16996 0.74962 1.000
Cu2     Cu   0.38186 0.33643 0.22251 1.000
Cu3     Cu   0.11406 0.72096 0.28766 1.000
Cu4     Cu   0.41624 0.75418 0.71123 1.000
Cu5     Cu   0.58778 0.27741 0.77517 1.000
Cu6     Cu   0.89319 0.2183 0.2347 1.000
Cu7     Cu   0.61055 0.79558 0.31434 1.000
Cu8     Cu   0.86369 0.7405 0.70866 1.000
O9      O    0.25173 0.48535 0.53208 1.000
O10     O    0.00476 0.94181 0.98523 1.000
O11     O    0.73591 0.47537 0.48306 1.000
O12     O    0.46941 0.04459 0.98414 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14273 0.16864 0.74933 1.000
Cu2     Cu   0.38174 0.33871 0.22252 1.000
Cu3     Cu   0.11401 0.71992 0.2888 1.000
Cu4     Cu   0.41666 0.75314 0.70962 1.000
Cu5     Cu   0.58766 0.27883 0.77463 1.000
Cu6     Cu   0.8933 0.21804 0.23483 1.000
Cu7     Cu   0.61049 0.79607 0.31583 1.000
Cu8     Cu   0.86341 0.74 0.70768 1.000
O9      O    0.25072 0.48708 0.53183 1.000
O10     O    0.00498 0.93969 0.9852 1.000
O11     O    0.73522 0.47507 0.4826 1.000
O12     O    0.46935 0.04514 0.9875 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14322 0.16736 0.74902 1.000
Cu2     Cu   0.38161 0.34099 0.22256 1.000
Cu3     Cu   0.11397 0.71889 0.28992 1.000
Cu4     Cu   0.41705 0.75207 0.70801 1.000
Cu5     Cu   0.5876 0.2803 0.77401 1.000
Cu6     Cu   0.89338 0.21779 0.23498 1.000
Cu7     Cu   0.61044 0.79656 0.31726 1.000
Cu8     Cu   0.86313 0.73951 0.70672 1.000
O9      O    0.24972 0.48883 0.53163 1.000
O10     O    0.00516 0.93757 0.98516 1.000
O11     O    0.73455 0.47469 0.48214 1.000
O12     O    0.46928 0.04541 0.99118 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1437 0.1661 0.7487 1.000
Cu2     Cu   0.38147 0.34326 0.22264 1.000
Cu3     Cu   0.11392 0.71786 0.29103 1.000
Cu4     Cu   0.41741 0.75098 0.7064 1.000
Cu5     Cu   0.58758 0.28181 0.77331 1.000
Cu6     Cu   0.89345 0.21757 0.23515 1.000
Cu7     Cu   0.61038 0.79707 0.31863 1.000
Cu8     Cu   0.86287 0.73901 0.70578 1.000
O9      O    0.24874 0.4906 0.53149 1.000
O10     O    0.00532 0.93545 0.98511 1.000
O11     O    0.73393 0.47422 0.48168 1.000
O12     O    0.46924 0.0454 0.99515 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14419 0.16488 0.74838 1.000
Cu2     Cu   0.38131 0.34556 0.22275 1.000
Cu3     Cu   0.11387 0.71683 0.29213 1.000
Cu4     Cu   0.41774 0.74987 0.7048 1.000
Cu5     Cu   0.5876 0.28335 0.77254 1.000
Cu6     Cu   0.8935 0.21736 0.23534 1.000
Cu7     Cu   0.61032 0.7976 0.31995 1.000
Cu8     Cu   0.86261 0.73852 0.70486 1.000
O9      O    0.24778 0.49236 0.53143 1.000
O10     O    0.00544 0.93333 0.98505 1.000
O11     O    0.73334 0.47367 0.48121 1.000
O12     O    0.46922 0.04513 0.99935 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14467 0.16369 0.74804 1.000
Cu2     Cu   0.38114 0.34786 0.22289 1.000
Cu3     Cu   0.11381 0.71581 0.29321 1.000
Cu4     Cu   0.41804 0.74874 0.70319 1.000
Cu5     Cu   0.58767 0.28493 0.77171 1.000
Cu6     Cu   0.89353 0.21718 0.23555 1.000
Cu7     Cu   0.61026 0.79814 0.32122 1.000
Cu8     Cu   0.86236 0.73802 0.70396 1.000
O9      O    0.24684 0.49411 0.53145 1.000
O10     O    0.00553 0.93122 0.98499 1.000
O11     O    0.73278 0.47304 0.48074 1.000
O12     O    0.46924 0.04459 0.00375 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14516 0.16251 0.74768 1.000
Cu2     Cu   0.38095 0.3502 0.22307 1.000
Cu3     Cu   0.11375 0.71479 0.29426 1.000
Cu4     Cu   0.41831 0.7476 0.7016 1.000
Cu5     Cu   0.58776 0.28653 0.77083 1.000
Cu6     Cu   0.89356 0.217 0.23578 1.000
Cu7     Cu   0.6102 0.79869 0.32244 1.000
Cu8     Cu   0.86212 0.73752 0.70306 1.000
O9      O    0.24594 0.49582 0.53157 1.000
O10     O    0.00559 0.92911 0.98491 1.000
O11     O    0.73226 0.47233 0.48025 1.000
O12     O    0.46931 0.04381 0.00831 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_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 0.16136 0.74732 1.000
Cu2     Cu   0.38075 0.35255 0.22327 1.000
Cu3     Cu   0.11368 0.71378 0.2953 1.000
Cu4     Cu   0.41856 0.74645 0.70002 1.000
Cu5     Cu   0.58789 0.28816 0.7699 1.000
Cu6     Cu   0.89356 0.21683 0.23602 1.000
Cu7     Cu   0.61013 0.79927 0.32361 1.000
Cu8     Cu   0.86188 0.73701 0.70219 1.000
O9      O    0.24508 0.49748 0.53182 1.000
O10     O    0.00561 0.92702 0.98484 1.000
O11     O    0.73179 0.47155 0.47975 1.000
O12     O    0.46944 0.04278 0.013 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14613 0.16022 0.74694 1.000
Cu2     Cu   0.38053 0.35494 0.22351 1.000
Cu3     Cu   0.11359 0.71277 0.29631 1.000
Cu4     Cu   0.41879 0.74529 0.69845 1.000
Cu5     Cu   0.58804 0.28979 0.76893 1.000
Cu6     Cu   0.89355 0.21667 0.23628 1.000
Cu7     Cu   0.61007 0.79987 0.32473 1.000
Cu8     Cu   0.86165 0.73649 0.70132 1.000
O9      O    0.24426 0.49908 0.5322 1.000
O10     O    0.0056 0.92494 0.98476 1.000
O11     O    0.73136 0.47069 0.47922 1.000
O12     O    0.46965 0.04153 0.01779 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14662 0.15909 0.74656 1.000
Cu2     Cu   0.3803 0.35737 0.22378 1.000
Cu3     Cu   0.11349 0.71178 0.2973 1.000
Cu4     Cu   0.41899 0.74414 0.6969 1.000
Cu5     Cu   0.58822 0.29144 0.76792 1.000
Cu6     Cu   0.89353 0.21652 0.23656 1.000
Cu7     Cu   0.61001 0.80049 0.32581 1.000
Cu8     Cu   0.86142 0.73597 0.70047 1.000
O9      O    0.2435 0.50059 0.53273 1.000
O10     O    0.00556 0.92288 0.98467 1.000
O11     O    0.73098 0.46977 0.47866 1.000
O12     O    0.46994 0.04006 0.02264 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14711 0.15797 0.74616 1.000
Cu2     Cu   0.38005 0.35983 0.22408 1.000
Cu3     Cu   0.11338 0.7108 0.29825 1.000
Cu4     Cu   0.41917 0.74298 0.69537 1.000
Cu5     Cu   0.58841 0.29309 0.76688 1.000
Cu6     Cu   0.8935 0.21638 0.23685 1.000
Cu7     Cu   0.60996 0.80113 0.32683 1.000
Cu8     Cu   0.86121 0.73544 0.69963 1.000
O9      O    0.24279 0.50201 0.53343 1.000
O10     O    0.00549 0.92086 0.98459 1.000
O11     O    0.73064 0.46878 0.47806 1.000
O12     O    0.47031 0.03841 0.02754 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14761 0.15686 0.74575 1.000
Cu2     Cu   0.37979 0.36233 0.2244 1.000
Cu3     Cu   0.11324 0.70983 0.29917 1.000
Cu4     Cu   0.41932 0.74182 0.69385 1.000
Cu5     Cu   0.58862 0.29474 0.76583 1.000
Cu6     Cu   0.89346 0.21624 0.23716 1.000
Cu7     Cu   0.6099 0.8018 0.32782 1.000
Cu8     Cu   0.86099 0.73489 0.69879 1.000
O9      O    0.24214 0.50331 0.53432 1.000
O10     O    0.00539 0.91886 0.9845 1.000
O11     O    0.73036 0.46773 0.47741 1.000
O12     O    0.47078 0.03658 0.03246 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1481 0.15576 0.74533 1.000
Cu2     Cu   0.37951 0.36488 0.22475 1.000
Cu3     Cu   0.11307 0.70887 0.30006 1.000
Cu4     Cu   0.41945 0.74066 0.69236 1.000
Cu5     Cu   0.58885 0.29638 0.76476 1.000
Cu6     Cu   0.8934 0.21609 0.23748 1.000
Cu7     Cu   0.60985 0.80249 0.32875 1.000
Cu8     Cu   0.86078 0.73434 0.69797 1.000
O9      O    0.24156 0.50449 0.53542 1.000
O10     O    0.00525 0.91691 0.9844 1.000
O11     O    0.73014 0.46664 0.4767 1.000
O12     O    0.47134 0.0346 0.0374 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1486 0.15465 0.7449 1.000
Cu2     Cu   0.37922 0.36746 0.22512 1.000
Cu3     Cu   0.11288 0.70794 0.3009 1.000
Cu4     Cu   0.41956 0.73951 0.6909 1.000
Cu5     Cu   0.58909 0.29802 0.76368 1.000
Cu6     Cu   0.89333 0.21595 0.23782 1.000
Cu7     Cu   0.6098 0.80321 0.32965 1.000
Cu8     Cu   0.86058 0.73377 0.69714 1.000
O9      O    0.24105 0.50553 0.53673 1.000
O10     O    0.00509 0.915 0.98431 1.000
O11     O    0.72997 0.4655 0.47593 1.000
O12     O    0.47199 0.0325 0.04232 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1491 0.15355 0.74446 1.000
Cu2     Cu   0.37892 0.37009 0.22552 1.000
Cu3     Cu   0.11267 0.70702 0.3017 1.000
Cu4     Cu   0.41965 0.73836 0.68946 1.000
Cu5     Cu   0.58933 0.29965 0.76259 1.000
Cu6     Cu   0.89325 0.21581 0.23817 1.000
Cu7     Cu   0.60976 0.80395 0.3305 1.000
Cu8     Cu   0.86038 0.73319 0.69633 1.000
O9      O    0.24061 0.50642 0.53827 1.000
O10     O    0.0049 0.91314 0.98422 1.000
O11     O    0.72987 0.46433 0.47509 1.000
O12     O    0.47274 0.03029 0.04722 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14961 0.15244 0.74401 1.000
Cu2     Cu   0.3786 0.37275 0.22593 1.000
Cu3     Cu   0.11242 0.70611 0.30246 1.000
Cu4     Cu   0.41971 0.73722 0.68805 1.000
Cu5     Cu   0.58959 0.30126 0.7615 1.000
Cu6     Cu   0.89316 0.21566 0.23853 1.000
Cu7     Cu   0.60973 0.80471 0.33131 1.000
Cu8     Cu   0.86019 0.73259 0.69551 1.000
O9      O    0.24025 0.50715 0.54006 1.000
O10     O    0.00467 0.91134 0.98413 1.000
O11     O    0.72983 0.46314 0.47415 1.000
O12     O    0.47357 0.02801 0.05209 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15011 0.15133 0.74356 1.000
Cu2     Cu   0.37828 0.37546 0.22636 1.000
Cu3     Cu   0.11214 0.70523 0.30317 1.000
Cu4     Cu   0.41976 0.73608 0.68667 1.000
Cu5     Cu   0.58985 0.30286 0.76042 1.000
Cu6     Cu   0.89305 0.21551 0.23891 1.000
Cu7     Cu   0.60971 0.8055 0.33207 1.000
Cu8     Cu   0.86 0.73198 0.6947 1.000
O9      O    0.23996 0.50771 0.5421 1.000
O10     O    0.00442 0.9096 0.98403 1.000
O11     O    0.72987 0.46193 0.47313 1.000
O12     O    0.47449 0.02568 0.05691 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15063 0.1502 0.7431 1.000
Cu2     Cu   0.37794 0.3782 0.2268 1.000
Cu3     Cu   0.11184 0.70436 0.30383 1.000
Cu4     Cu   0.41977 0.73496 0.68533 1.000
Cu5     Cu   0.59012 0.30444 0.75934 1.000
Cu6     Cu   0.89294 0.21535 0.2393 1.000
Cu7     Cu   0.6097 0.8063 0.33281 1.000
Cu8     Cu   0.85981 0.73134 0.69389 1.000
O9      O    0.23975 0.5081 0.5444 1.000
O10     O    0.00414 0.90792 0.98394 1.000
O11     O    0.72998 0.46071 0.472 1.000
O12     O    0.47548 0.02333 0.06166 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_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 0.14907 0.74263 1.000
Cu2     Cu   0.3776 0.38099 0.22725 1.000
Cu3     Cu   0.11149 0.70351 0.30445 1.000
Cu4     Cu   0.41977 0.73384 0.68403 1.000
Cu5     Cu   0.5904 0.306 0.75827 1.000
Cu6     Cu   0.89281 0.21518 0.2397 1.000
Cu7     Cu   0.60971 0.80713 0.3335 1.000
Cu8     Cu   0.85963 0.73069 0.69308 1.000
O9      O    0.2396 0.50833 0.54696 1.000
O10     O    0.00383 0.90633 0.98384 1.000
O11     O    0.73016 0.45949 0.47075 1.000
O12     O    0.47654 0.02101 0.06633 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15166 0.14792 0.74215 1.000
Cu2     Cu   0.37725 0.38381 0.2277 1.000
Cu3     Cu   0.11112 0.70266 0.30502 1.000
Cu4     Cu   0.41975 0.73274 0.68277 1.000
Cu5     Cu   0.59068 0.30753 0.75722 1.000
Cu6     Cu   0.89268 0.215 0.24011 1.000
Cu7     Cu   0.60974 0.80796 0.33417 1.000
Cu8     Cu   0.85945 0.73002 0.69228 1.000
O9      O    0.23951 0.50838 0.54977 1.000
O10     O    0.0035 0.90481 0.98374 1.000
O11     O    0.73042 0.45828 0.46938 1.000
O12     O    0.47765 0.01873 0.07091 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15218 0.14675 0.74168 1.000
Cu2     Cu   0.37689 0.38667 0.22816 1.000
Cu3     Cu   0.11071 0.70183 0.30555 1.000
Cu4     Cu   0.4197 0.73165 0.68155 1.000
Cu5     Cu   0.59096 0.30905 0.75618 1.000
Cu6     Cu   0.89253 0.21481 0.24054 1.000
Cu7     Cu   0.6098 0.80881 0.3348 1.000
Cu8     Cu   0.85927 0.72932 0.69147 1.000
O9      O    0.23947 0.50827 0.55284 1.000
O10     O    0.00314 0.90338 0.98364 1.000
O11     O    0.73076 0.45709 0.46789 1.000
O12     O    0.47879 0.01654 0.07536 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1527 0.14556 0.7412 1.000
Cu2     Cu   0.37653 0.38956 0.22862 1.000
Cu3     Cu   0.11026 0.70101 0.30604 1.000
Cu4     Cu   0.41963 0.73057 0.68038 1.000
Cu5     Cu   0.59125 0.31054 0.75516 1.000
Cu6     Cu   0.89238 0.21461 0.24097 1.000
Cu7     Cu   0.60988 0.80966 0.33542 1.000
Cu8     Cu   0.8591 0.7286 0.69066 1.000
O9      O    0.23948 0.50799 0.55614 1.000
O10     O    0.00275 0.90204 0.98354 1.000
O11     O    0.73118 0.45593 0.46626 1.000
O12     O    0.47997 0.01447 0.07968 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15323 0.14435 0.74072 1.000
Cu2     Cu   0.37617 0.39249 0.22908 1.000
Cu3     Cu   0.10979 0.70019 0.30648 1.000
Cu4     Cu   0.41953 0.7295 0.67925 1.000
Cu5     Cu   0.59155 0.31201 0.75416 1.000
Cu6     Cu   0.89221 0.21439 0.24142 1.000
Cu7     Cu   0.60999 0.81052 0.33601 1.000
Cu8     Cu   0.85893 0.72785 0.68985 1.000
O9      O    0.23952 0.50756 0.55967 1.000
O10     O    0.00234 0.90079 0.98344 1.000
O11     O    0.73169 0.4548 0.4645 1.000
O12     O    0.48114 0.01256 0.08382 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15376 0.14311 0.74024 1.000
Cu2     Cu   0.3758 0.39546 0.22954 1.000
Cu3     Cu   0.10928 0.69937 0.3069 1.000
Cu4     Cu   0.41942 0.72846 0.67818 1.000
Cu5     Cu   0.59185 0.31344 0.75318 1.000
Cu6     Cu   0.89204 0.21415 0.24187 1.000
Cu7     Cu   0.61014 0.81136 0.3366 1.000
Cu8     Cu   0.85877 0.72708 0.68904 1.000
O9      O    0.23958 0.50697 0.56343 1.000
O10     O    0.00191 0.89966 0.98334 1.000
O11     O    0.73227 0.45372 0.46259 1.000
O12     O    0.48231 0.01084 0.08777 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15429 0.14184 0.73976 1.000
Cu2     Cu   0.37543 0.39846 0.22999 1.000
Cu3     Cu   0.10875 0.69855 0.30728 1.000
Cu4     Cu   0.41929 0.72744 0.67716 1.000
Cu5     Cu   0.59215 0.31486 0.75223 1.000
Cu6     Cu   0.89186 0.21389 0.24234 1.000
Cu7     Cu   0.61033 0.8122 0.33718 1.000
Cu8     Cu   0.85861 0.72628 0.68823 1.000
O9      O    0.23965 0.50625 0.56738 1.000
O10     O    0.00145 0.89863 0.98323 1.000
O11     O    0.73295 0.45269 0.46054 1.000
O12     O    0.48344 0.00935 0.0915 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15483 0.14053 0.73928 1.000
Cu2     Cu   0.37505 0.4015 0.23043 1.000
Cu3     Cu   0.10818 0.69772 0.30763 1.000
Cu4     Cu   0.41913 0.72644 0.6762 1.000
Cu5     Cu   0.59246 0.31624 0.7513 1.000
Cu6     Cu   0.89167 0.2136 0.2428 1.000
Cu7     Cu   0.61057 0.81301 0.33776 1.000
Cu8     Cu   0.85846 0.72546 0.68741 1.000
O9      O    0.23971 0.50539 0.57151 1.000
O10     O    0.00097 0.89771 0.98312 1.000
O11     O    0.73369 0.45172 0.45835 1.000
O12     O    0.48453 0.00814 0.09496 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15536 0.13919 0.73881 1.000
Cu2     Cu   0.37467 0.40457 0.23086 1.000
Cu3     Cu   0.10759 0.69688 0.30796 1.000
Cu4     Cu   0.41896 0.72547 0.6753 1.000
Cu5     Cu   0.59278 0.3176 0.75039 1.000
Cu6     Cu   0.89147 0.21329 0.24328 1.000
Cu7     Cu   0.61087 0.8138 0.33835 1.000
Cu8     Cu   0.85831 0.7246 0.6866 1.000
O9      O    0.23976 0.50441 0.5758 1.000
O10     O    0.00047 0.89691 0.983 1.000
O11     O    0.73452 0.45081 0.45603 1.000
O12     O    0.48553 0.00725 0.09813 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15589 0.1378 0.73835 1.000
Cu2     Cu   0.3743 0.40769 0.23128 1.000
Cu3     Cu   0.10697 0.69603 0.30827 1.000
Cu4     Cu   0.41876 0.72452 0.67446 1.000
Cu5     Cu   0.5931 0.31893 0.74951 1.000
Cu6     Cu   0.89126 0.21296 0.24376 1.000
Cu7     Cu   0.61122 0.81456 0.33896 1.000
Cu8     Cu   0.85816 0.72371 0.68579 1.000
O9      O    0.23979 0.50331 0.58023 1.000
O10     O    0.99995 0.89623 0.98288 1.000
O11     O    0.73542 0.44998 0.45357 1.000
O12     O    0.48645 0.00669 0.10098 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15643 0.13636 0.7379 1.000
Cu2     Cu   0.37391 0.41084 0.23169 1.000
Cu3     Cu   0.10632 0.69516 0.30856 1.000
Cu4     Cu   0.41855 0.72361 0.67368 1.000
Cu5     Cu   0.59343 0.32024 0.74866 1.000
Cu6     Cu   0.89105 0.21259 0.24424 1.000
Cu7     Cu   0.61164 0.81528 0.3396 1.000
Cu8     Cu   0.85802 0.7228 0.68497 1.000
O9      O    0.23978 0.50213 0.58478 1.000
O10     O    0.99941 0.89567 0.98276 1.000
O11     O    0.73639 0.44923 0.45098 1.000
O12     O    0.48725 0.00652 0.10347 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15696 0.13487 0.73746 1.000
Cu2     Cu   0.37353 0.41403 0.23208 1.000
Cu3     Cu   0.10565 0.69426 0.30884 1.000
Cu4     Cu   0.41832 0.72273 0.67297 1.000
Cu5     Cu   0.59377 0.32151 0.74782 1.000
Cu6     Cu   0.89084 0.21219 0.24472 1.000
Cu7     Cu   0.61212 0.81596 0.34026 1.000
Cu8     Cu   0.85789 0.72185 0.68415 1.000
O9      O    0.23972 0.50085 0.58942 1.000
O10     O    0.99885 0.89525 0.98263 1.000
O11     O    0.73742 0.44856 0.44827 1.000
O12     O    0.48793 0.00676 0.10559 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15749 0.13333 0.73704 1.000
Cu2     Cu   0.37314 0.41726 0.23245 1.000
Cu3     Cu   0.10495 0.69334 0.30911 1.000
Cu4     Cu   0.41807 0.72189 0.67233 1.000
Cu5     Cu   0.59413 0.32276 0.74701 1.000
Cu6     Cu   0.89062 0.21175 0.24519 1.000
Cu7     Cu   0.61268 0.81659 0.34096 1.000
Cu8     Cu   0.85777 0.72088 0.68333 1.000
O9      O    0.23961 0.4995 0.59415 1.000
O10     O    0.99828 0.89495 0.98249 1.000
O11     O    0.7385 0.44799 0.44546 1.000
O12     O    0.48847 0.00743 0.1073 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15802 0.13172 0.73663 1.000
Cu2     Cu   0.37276 0.42054 0.2328 1.000
Cu3     Cu   0.10423 0.69239 0.30937 1.000
Cu4     Cu   0.41781 0.72109 0.67177 1.000
Cu5     Cu   0.59449 0.32398 0.74622 1.000
Cu6     Cu   0.8904 0.21127 0.24566 1.000
Cu7     Cu   0.61331 0.81717 0.3417 1.000
Cu8     Cu   0.85765 0.71987 0.68252 1.000
O9      O    0.23944 0.4981 0.59893 1.000
O10     O    0.99769 0.89478 0.98235 1.000
O11     O    0.73962 0.44752 0.44255 1.000
O12     O    0.48886 0.00855 0.1086 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15854 0.13005 0.73623 1.000
Cu2     Cu   0.37237 0.42385 0.23312 1.000
Cu3     Cu   0.10349 0.69141 0.30963 1.000
Cu4     Cu   0.41752 0.72034 0.67128 1.000
Cu5     Cu   0.59486 0.32518 0.74546 1.000
Cu6     Cu   0.89018 0.21074 0.24612 1.000
Cu7     Cu   0.61401 0.8177 0.34246 1.000
Cu8     Cu   0.85754 0.71883 0.68171 1.000
O9      O    0.23921 0.49666 0.60374 1.000
O10     O    0.99708 0.89475 0.98221 1.000
O11     O    0.74077 0.44717 0.43956 1.000
O12     O    0.48909 0.01013 0.10949 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15906 0.1283 0.73586 1.000
Cu2     Cu   0.37197 0.42719 0.23343 1.000
Cu3     Cu   0.10273 0.69041 0.30989 1.000
Cu4     Cu   0.41723 0.71964 0.67086 1.000
Cu5     Cu   0.59525 0.32634 0.74472 1.000
Cu6     Cu   0.88996 0.21016 0.24656 1.000
Cu7     Cu   0.61479 0.81818 0.34327 1.000
Cu8     Cu   0.85744 0.71777 0.6809 1.000
O9      O    0.2389 0.49518 0.60856 1.000
O10     O    0.99646 0.89485 0.98206 1.000
O11     O    0.74194 0.44693 0.43651 1.000
O12     O    0.48918 0.01217 0.10996 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15957 0.12649 0.73551 1.000
Cu2     Cu   0.37158 0.43057 0.2337 1.000
Cu3     Cu   0.10195 0.68937 0.31015 1.000
Cu4     Cu   0.41692 0.71899 0.67053 1.000
Cu5     Cu   0.59566 0.32747 0.74399 1.000
Cu6     Cu   0.88975 0.20953 0.24699 1.000
Cu7     Cu   0.61564 0.81861 0.3441 1.000
Cu8     Cu   0.85735 0.71667 0.68011 1.000
O9      O    0.23852 0.49371 0.61336 1.000
O10     O    0.99583 0.89508 0.98191 1.000
O11     O    0.74312 0.44683 0.43342 1.000
O12     O    0.48912 0.01466 0.11002 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16006 0.12459 0.73519 1.000
Cu2     Cu   0.37118 0.43398 0.23395 1.000
Cu3     Cu   0.10116 0.68829 0.3104 1.000
Cu4     Cu   0.4166 0.7184 0.67028 1.000
Cu5     Cu   0.59607 0.32857 0.7433 1.000
Cu6     Cu   0.88955 0.20884 0.24739 1.000
Cu7     Cu   0.61655 0.819 0.34495 1.000
Cu8     Cu   0.85727 0.71555 0.67932 1.000
O9      O    0.23807 0.49226 0.61812 1.000
O10     O    0.99519 0.89543 0.98176 1.000
O11     O    0.74427 0.44687 0.43031 1.000
O12     O    0.48892 0.01758 0.10968 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16055 0.12262 0.73489 1.000
Cu2     Cu   0.37079 0.4374 0.23416 1.000
Cu3     Cu   0.10035 0.68719 0.31067 1.000
Cu4     Cu   0.41626 0.71787 0.67011 1.000
Cu5     Cu   0.5965 0.32962 0.74262 1.000
Cu6     Cu   0.88936 0.2081 0.24777 1.000
Cu7     Cu   0.61753 0.81935 0.34582 1.000
Cu8     Cu   0.8572 0.71442 0.67855 1.000
O9      O    0.23755 0.49085 0.62281 1.000
O10     O    0.99455 0.8959 0.9816 1.000
O11     O    0.7454 0.44706 0.42721 1.000
O12     O    0.48859 0.02092 0.10898 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16102 0.12058 0.73463 1.000
Cu2     Cu   0.37039 0.44083 0.23434 1.000
Cu3     Cu   0.09953 0.68607 0.31093 1.000
Cu4     Cu   0.41592 0.71741 0.67003 1.000
Cu5     Cu   0.59695 0.33064 0.74197 1.000
Cu6     Cu   0.88918 0.20728 0.24812 1.000
Cu7     Cu   0.61856 0.81967 0.34669 1.000
Cu8     Cu   0.85715 0.71326 0.6778 1.000
O9      O    0.23696 0.48951 0.6274 1.000
O10     O    0.9939 0.89649 0.98145 1.000
O11     O    0.74648 0.44742 0.42414 1.000
O12     O    0.48816 0.02463 0.10794 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16147 0.11847 0.7344 1.000
Cu2     Cu   0.36999 0.44425 0.23449 1.000
Cu3     Cu   0.0987 0.68492 0.3112 1.000
Cu4     Cu   0.41556 0.71703 0.67005 1.000
Cu5     Cu   0.59741 0.33161 0.74134 1.000
Cu6     Cu   0.88902 0.20641 0.24843 1.000
Cu7     Cu   0.61963 0.81996 0.34755 1.000
Cu8     Cu   0.85711 0.71209 0.67708 1.000
O9      O    0.23632 0.48825 0.63187 1.000
O10     O    0.99326 0.89718 0.98129 1.000
O11     O    0.74749 0.44794 0.42113 1.000
O12     O    0.48764 0.02869 0.10658 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1619 0.11628 0.7342 1.000
Cu2     Cu   0.3696 0.44765 0.23459 1.000
Cu3     Cu   0.09787 0.68375 0.31148 1.000
Cu4     Cu   0.4152 0.71671 0.67015 1.000
Cu5     Cu   0.59788 0.33254 0.74074 1.000
Cu6     Cu   0.88888 0.20547 0.2487 1.000
Cu7     Cu   0.62074 0.82023 0.3484 1.000
Cu8     Cu   0.85708 0.71091 0.67638 1.000
O9      O    0.23561 0.48711 0.6362 1.000
O10     O    0.99261 0.89797 0.98114 1.000
O11     O    0.74841 0.44864 0.41819 1.000
O12     O    0.48705 0.03304 0.10495 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16231 0.11404 0.73403 1.000
Cu2     Cu   0.36921 0.45102 0.23465 1.000
Cu3     Cu   0.09703 0.68256 0.31176 1.000
Cu4     Cu   0.41484 0.71647 0.67034 1.000
Cu5     Cu   0.59835 0.33341 0.74017 1.000
Cu6     Cu   0.88876 0.20447 0.24892 1.000
Cu7     Cu   0.62187 0.8205 0.34922 1.000
Cu8     Cu   0.85708 0.70974 0.67572 1.000
O9      O    0.23486 0.48611 0.64035 1.000
O10     O    0.99198 0.89883 0.98099 1.000
O11     O    0.74924 0.44952 0.41537 1.000
O12     O    0.48641 0.03765 0.10307 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1627 0.11174 0.7339 1.000
Cu2     Cu   0.36883 0.45434 0.23467 1.000
Cu3     Cu   0.0962 0.68137 0.31203 1.000
Cu4     Cu   0.41446 0.71631 0.67062 1.000
Cu5     Cu   0.59884 0.33422 0.73963 1.000
Cu6     Cu   0.88866 0.2034 0.2491 1.000
Cu7     Cu   0.62302 0.82075 0.35 1.000
Cu8     Cu   0.85708 0.70857 0.6751 1.000
O9      O    0.23407 0.48525 0.6443 1.000
O10     O    0.99135 0.89976 0.98084 1.000
O11     O    0.74996 0.45057 0.41267 1.000
O12     O    0.48574 0.04246 0.10098 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16306 0.1094 0.73381 1.000
Cu2     Cu   0.36845 0.4576 0.23465 1.000
Cu3     Cu   0.09538 0.68018 0.31231 1.000
Cu4     Cu   0.41409 0.71623 0.67098 1.000
Cu5     Cu   0.59933 0.33497 0.73912 1.000
Cu6     Cu   0.88859 0.20228 0.24922 1.000
Cu7     Cu   0.62417 0.82101 0.35074 1.000
Cu8     Cu   0.85711 0.70742 0.67453 1.000
O9      O    0.23325 0.48457 0.64804 1.000
O10     O    0.99074 0.90073 0.9807 1.000
O11     O    0.75056 0.45178 0.41011 1.000
O12     O    0.48506 0.04743 0.09871 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16339 0.10702 0.73374 1.000
Cu2     Cu   0.36807 0.46078 0.23458 1.000
Cu3     Cu   0.09457 0.67898 0.31259 1.000
Cu4     Cu   0.41372 0.71624 0.67144 1.000
Cu5     Cu   0.59983 0.33565 0.73865 1.000
Cu6     Cu   0.88854 0.2011 0.2493 1.000
Cu7     Cu   0.62531 0.82128 0.35143 1.000
Cu8     Cu   0.85715 0.70628 0.674 1.000
O9      O    0.23239 0.48406 0.65155 1.000
O10     O    0.99015 0.90174 0.98056 1.000
O11     O    0.75103 0.45314 0.4077 1.000
O12     O    0.48439 0.05252 0.0963 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1637 0.10461 0.73371 1.000
Cu2     Cu   0.36771 0.46387 0.23447 1.000
Cu3     Cu   0.09377 0.67779 0.31287 1.000
Cu4     Cu   0.41334 0.71632 0.67197 1.000
Cu5     Cu   0.60033 0.33628 0.73821 1.000
Cu6     Cu   0.88851 0.19987 0.24933 1.000
Cu7     Cu   0.62645 0.82156 0.35205 1.000
Cu8     Cu   0.85722 0.70517 0.67353 1.000
O9      O    0.23152 0.48373 0.65482 1.000
O10     O    0.98958 0.90276 0.98043 1.000
O11     O    0.75137 0.45464 0.40546 1.000
O12     O    0.48373 0.05769 0.09376 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16397 0.10218 0.73372 1.000
Cu2     Cu   0.36736 0.46687 0.23431 1.000
Cu3     Cu   0.09299 0.67661 0.31315 1.000
Cu4     Cu   0.41298 0.71648 0.67259 1.000
Cu5     Cu   0.60082 0.33683 0.7378 1.000
Cu6     Cu   0.88851 0.1986 0.24932 1.000
Cu7     Cu   0.62756 0.82186 0.35262 1.000
Cu8     Cu   0.8573 0.7041 0.67311 1.000
O9      O    0.23062 0.48359 0.65784 1.000
O10     O    0.98904 0.90378 0.9803 1.000
O11     O    0.75159 0.45625 0.40339 1.000
O12     O    0.4831 0.0629 0.09113 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16423 0.09975 0.73375 1.000
Cu2     Cu   0.36701 0.46977 0.2341 1.000
Cu3     Cu   0.09222 0.67545 0.31342 1.000
Cu4     Cu   0.41261 0.71671 0.67327 1.000
Cu5     Cu   0.60132 0.33732 0.73743 1.000
Cu6     Cu   0.88853 0.1973 0.24926 1.000
Cu7     Cu   0.62865 0.82218 0.35311 1.000
Cu8     Cu   0.8574 0.70306 0.67275 1.000
O9      O    0.22972 0.48363 0.66061 1.000
O10     O    0.98853 0.90477 0.98018 1.000
O11     O    0.75169 0.45795 0.40149 1.000
O12     O    0.48251 0.06812 0.08841 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16445 0.09732 0.73381 1.000
Cu2     Cu   0.36668 0.47256 0.23385 1.000
Cu3     Cu   0.09148 0.6743 0.31369 1.000
Cu4     Cu   0.41225 0.71702 0.67404 1.000
Cu5     Cu   0.60181 0.33775 0.73709 1.000
Cu6     Cu   0.88858 0.19597 0.24916 1.000
Cu7     Cu   0.6297 0.82252 0.35354 1.000
Cu8     Cu   0.85752 0.70205 0.67245 1.000
O9      O    0.22881 0.48385 0.66313 1.000
O10     O    0.98804 0.90574 0.98006 1.000
O11     O    0.75166 0.4597 0.39974 1.000
O12     O    0.48196 0.07333 0.08564 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16465 0.09489 0.7339 1.000
Cu2     Cu   0.36636 0.47523 0.23356 1.000
Cu3     Cu   0.09076 0.67317 0.31395 1.000
Cu4     Cu   0.41189 0.7174 0.67487 1.000
Cu5     Cu   0.60229 0.33811 0.73679 1.000
Cu6     Cu   0.88863 0.19461 0.24902 1.000
Cu7     Cu   0.63072 0.8229 0.3539 1.000
Cu8     Cu   0.85766 0.70109 0.67221 1.000
O9      O    0.2279 0.48423 0.66539 1.000
O10     O    0.98759 0.90665 0.97994 1.000
O11     O    0.75154 0.46149 0.39816 1.000
O12     O    0.48147 0.07851 0.08282 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16483 0.09248 0.73401 1.000
Cu2     Cu   0.36605 0.47779 0.23322 1.000
Cu3     Cu   0.09006 0.67207 0.31421 1.000
Cu4     Cu   0.41154 0.71785 0.67576 1.000
Cu5     Cu   0.60277 0.3384 0.73652 1.000
Cu6     Cu   0.88871 0.19325 0.24885 1.000
Cu7     Cu   0.6317 0.82331 0.35419 1.000
Cu8     Cu   0.85782 0.70017 0.67204 1.000
O9      O    0.22697 0.48476 0.66741 1.000
O10     O    0.98716 0.90749 0.97981 1.000
O11     O    0.75132 0.46326 0.39671 1.000
O12     O    0.48104 0.08364 0.07996 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16499 0.09009 0.73415 1.000
Cu2     Cu   0.36575 0.48025 0.23284 1.000
Cu3     Cu   0.08938 0.67099 0.31446 1.000
Cu4     Cu   0.4112 0.71837 0.67672 1.000
Cu5     Cu   0.60325 0.33863 0.73628 1.000
Cu6     Cu   0.88879 0.19187 0.24866 1.000
Cu7     Cu   0.63263 0.82376 0.35442 1.000
Cu8     Cu   0.85799 0.69929 0.67192 1.000
O9      O    0.22605 0.48543 0.66919 1.000
O10     O    0.98677 0.90826 0.97969 1.000
O11     O    0.75101 0.46501 0.39541 1.000
O12     O    0.48066 0.08871 0.07707 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16513 0.08773 0.73429 1.000
Cu2     Cu   0.36545 0.48259 0.23243 1.000
Cu3     Cu   0.08873 0.66993 0.31471 1.000
Cu4     Cu   0.41086 0.71894 0.67773 1.000
Cu5     Cu   0.60371 0.3388 0.73607 1.000
Cu6     Cu   0.88889 0.1905 0.24843 1.000
Cu7     Cu   0.63352 0.82424 0.35457 1.000
Cu8     Cu   0.85819 0.69845 0.67187 1.000
O9      O    0.22512 0.48623 0.67074 1.000
O10     O    0.98642 0.90895 0.97956 1.000
O11     O    0.75064 0.4667 0.39424 1.000
O12     O    0.48035 0.09371 0.07415 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16524 0.08539 0.73446 1.000
Cu2     Cu   0.36517 0.48483 0.23198 1.000
Cu3     Cu   0.0881 0.66889 0.31495 1.000
Cu4     Cu   0.41053 0.71958 0.6788 1.000
Cu5     Cu   0.60417 0.33891 0.7359 1.000
Cu6     Cu   0.88899 0.18912 0.24819 1.000
Cu7     Cu   0.63436 0.82478 0.35467 1.000
Cu8     Cu   0.8584 0.69766 0.67188 1.000
O9      O    0.22418 0.48714 0.67207 1.000
O10     O    0.9861 0.90954 0.97942 1.000
O11     O    0.7502 0.46829 0.39318 1.000
O12     O    0.4801 0.09864 0.07122 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16535 0.08308 0.73464 1.000
Cu2     Cu   0.3649 0.48697 0.23149 1.000
Cu3     Cu   0.08749 0.66788 0.31518 1.000
Cu4     Cu   0.41021 0.72028 0.67992 1.000
Cu5     Cu   0.60461 0.33897 0.73575 1.000
Cu6     Cu   0.88909 0.18776 0.24793 1.000
Cu7     Cu   0.63516 0.82536 0.3547 1.000
Cu8     Cu   0.85863 0.69691 0.67195 1.000
O9      O    0.22324 0.48814 0.67318 1.000
O10     O    0.98581 0.91002 0.97927 1.000
O11     O    0.74971 0.46976 0.39224 1.000
O12     O    0.47991 0.1035 0.06825 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16544 0.0808 0.73484 1.000
Cu2     Cu   0.36464 0.48901 0.23096 1.000
Cu3     Cu   0.0869 0.66688 0.31541 1.000
Cu4     Cu   0.4099 0.72104 0.68109 1.000
Cu5     Cu   0.60506 0.33897 0.73563 1.000
Cu6     Cu   0.8892 0.18641 0.24766 1.000
Cu7     Cu   0.63591 0.82599 0.35466 1.000
Cu8     Cu   0.85887 0.69619 0.67208 1.000
O9      O    0.22229 0.48923 0.67408 1.000
O10     O    0.98556 0.91039 0.97911 1.000
O11     O    0.74919 0.47109 0.3914 1.000
O12     O    0.47978 0.10829 0.06527 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16551 0.07854 0.73505 1.000
Cu2     Cu   0.36438 0.49097 0.23041 1.000
Cu3     Cu   0.08633 0.6659 0.31563 1.000
Cu4     Cu   0.40958 0.72185 0.68232 1.000
Cu5     Cu   0.60549 0.33893 0.73553 1.000
Cu6     Cu   0.8893 0.18507 0.24738 1.000
Cu7     Cu   0.63662 0.82668 0.35457 1.000
Cu8     Cu   0.85914 0.69552 0.67227 1.000
O9      O    0.22133 0.49039 0.67477 1.000
O10     O    0.98534 0.91064 0.97894 1.000
O11     O    0.74865 0.47226 0.39066 1.000
O12     O    0.47971 0.11301 0.06227 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16558 0.07632 0.73527 1.000
Cu2     Cu   0.36414 0.49284 0.22982 1.000
Cu3     Cu   0.08578 0.66495 0.31584 1.000
Cu4     Cu   0.40928 0.72271 0.68359 1.000
Cu5     Cu   0.60592 0.33883 0.73545 1.000
Cu6     Cu   0.88941 0.18374 0.24709 1.000
Cu7     Cu   0.63728 0.82743 0.35443 1.000
Cu8     Cu   0.85942 0.69487 0.67252 1.000
O9      O    0.22036 0.4916 0.67528 1.000
O10     O    0.98516 0.91076 0.97875 1.000
O11     O    0.74808 0.47325 0.39002 1.000
O12     O    0.4797 0.11766 0.05924 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16563 0.07413 0.7355 1.000
Cu2     Cu   0.3639 0.49464 0.22919 1.000
Cu3     Cu   0.08524 0.664 0.31604 1.000
Cu4     Cu   0.40898 0.72363 0.68491 1.000
Cu5     Cu   0.60634 0.33869 0.73539 1.000
Cu6     Cu   0.88951 0.18244 0.24679 1.000
Cu7     Cu   0.63789 0.82824 0.35422 1.000
Cu8     Cu   0.85972 0.69427 0.67282 1.000
O9      O    0.21937 0.49287 0.67559 1.000
O10     O    0.98502 0.91076 0.97855 1.000
O11     O    0.74751 0.47403 0.38947 1.000
O12     O    0.47975 0.12225 0.05618 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16568 0.07196 0.73573 1.000
Cu2     Cu   0.36366 0.49637 0.22854 1.000
Cu3     Cu   0.08472 0.66307 0.31624 1.000
Cu4     Cu   0.40868 0.7246 0.68629 1.000
Cu5     Cu   0.60676 0.3385 0.73535 1.000
Cu6     Cu   0.88961 0.18115 0.24649 1.000
Cu7     Cu   0.63847 0.82911 0.35396 1.000
Cu8     Cu   0.86003 0.69369 0.67319 1.000
O9      O    0.21838 0.49417 0.67572 1.000
O10     O    0.98491 0.91061 0.97832 1.000
O11     O    0.74693 0.4746 0.38901 1.000
O12     O    0.47985 0.12679 0.0531 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16571 0.06981 0.73598 1.000
Cu2     Cu   0.36343 0.49803 0.22786 1.000
Cu3     Cu   0.08422 0.66215 0.31644 1.000
Cu4     Cu   0.40839 0.72563 0.68771 1.000
Cu5     Cu   0.60717 0.33827 0.73533 1.000
Cu6     Cu   0.8897 0.17988 0.24619 1.000
Cu7     Cu   0.639 0.83006 0.35364 1.000
Cu8     Cu   0.86036 0.69313 0.6736 1.000
O9      O    0.21736 0.4955 0.67567 1.000
O10     O    0.98483 0.91033 0.97809 1.000
O11     O    0.74637 0.47495 0.38864 1.000
O12     O    0.48 0.13128 0.04998 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16575 0.06769 0.73623 1.000
Cu2     Cu   0.3632 0.49964 0.22715 1.000
Cu3     Cu   0.08373 0.66124 0.31662 1.000
Cu4     Cu   0.4081 0.72671 0.68918 1.000
Cu5     Cu   0.60758 0.338 0.73532 1.000
Cu6     Cu   0.88979 0.17863 0.24589 1.000
Cu7     Cu   0.63949 0.83108 0.35327 1.000
Cu8     Cu   0.86071 0.6926 0.67407 1.000
O9      O    0.21633 0.49686 0.67544 1.000
O10     O    0.9848 0.9099 0.97784 1.000
O11     O    0.74581 0.47507 0.38836 1.000
O12     O    0.4802 0.13571 0.04682 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16577 0.06559 0.73649 1.000
Cu2     Cu   0.36298 0.50119 0.22641 1.000
Cu3     Cu   0.08325 0.66033 0.31681 1.000
Cu4     Cu   0.40781 0.72784 0.69071 1.000
Cu5     Cu   0.60799 0.33769 0.73531 1.000
Cu6     Cu   0.88986 0.1774 0.24559 1.000
Cu7     Cu   0.63995 0.83217 0.35285 1.000
Cu8     Cu   0.86107 0.69209 0.67458 1.000
O9      O    0.21528 0.49822 0.67504 1.000
O10     O    0.9848 0.90933 0.97757 1.000
O11     O    0.74527 0.47495 0.38818 1.000
O12     O    0.48045 0.14011 0.04364 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16579 0.0635 0.73676 1.000
Cu2     Cu   0.36276 0.5027 0.22564 1.000
Cu3     Cu   0.08278 0.65943 0.31698 1.000
Cu4     Cu   0.40753 0.72904 0.69228 1.000
Cu5     Cu   0.6084 0.33734 0.73532 1.000
Cu6     Cu   0.88993 0.17618 0.24529 1.000
Cu7     Cu   0.64037 0.83334 0.35237 1.000
Cu8     Cu   0.86145 0.6916 0.67515 1.000
O9      O    0.21421 0.49959 0.67446 1.000
O10     O    0.98483 0.90861 0.9773 1.000
O11     O    0.74474 0.4746 0.3881 1.000
O12     O    0.48074 0.14447 0.04042 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16581 0.06143 0.73703 1.000
Cu2     Cu   0.36255 0.50417 0.22484 1.000
Cu3     Cu   0.08232 0.65854 0.31714 1.000
Cu4     Cu   0.40724 0.73028 0.69391 1.000
Cu5     Cu   0.60881 0.33696 0.73533 1.000
Cu6     Cu   0.88999 0.17498 0.24499 1.000
Cu7     Cu   0.64075 0.83459 0.35184 1.000
Cu8     Cu   0.86184 0.69113 0.67577 1.000
O9      O    0.21312 0.50097 0.67371 1.000
O10     O    0.9849 0.90773 0.97702 1.000
O11     O    0.74424 0.47401 0.38812 1.000
O12     O    0.48106 0.14878 0.03718 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16583 0.05937 0.73731 1.000
Cu2     Cu   0.36233 0.50559 0.22402 1.000
Cu3     Cu   0.08187 0.65764 0.3173 1.000
Cu4     Cu   0.40696 0.73159 0.6956 1.000
Cu5     Cu   0.60922 0.33654 0.73533 1.000
Cu6     Cu   0.89004 0.17379 0.2447 1.000
Cu7     Cu   0.64109 0.83592 0.35126 1.000
Cu8     Cu   0.86225 0.69067 0.67643 1.000
O9      O    0.21201 0.50234 0.67278 1.000
O10     O    0.98501 0.90671 0.97674 1.000
O11     O    0.74376 0.47319 0.38824 1.000
O12     O    0.48142 0.15306 0.03392 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16584 0.05732 0.73759 1.000
Cu2     Cu   0.36212 0.50699 0.22317 1.000
Cu3     Cu   0.08143 0.65674 0.31744 1.000
Cu4     Cu   0.40668 0.73296 0.69734 1.000
Cu5     Cu   0.60964 0.3361 0.73533 1.000
Cu6     Cu   0.89008 0.17262 0.2444 1.000
Cu7     Cu   0.64141 0.83733 0.35063 1.000
Cu8     Cu   0.86266 0.69021 0.67715 1.000
O9      O    0.21088 0.5037 0.67168 1.000
O10     O    0.98515 0.90554 0.97647 1.000
O11     O    0.74331 0.47214 0.38847 1.000
O12     O    0.4818 0.15729 0.03064 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16585 0.05528 0.73788 1.000
Cu2     Cu   0.3619 0.50835 0.2223 1.000
Cu3     Cu   0.08099 0.65584 0.31758 1.000
Cu4     Cu   0.4064 0.73438 0.69913 1.000
Cu5     Cu   0.61007 0.33562 0.73533 1.000
Cu6     Cu   0.89011 0.17146 0.24411 1.000
Cu7     Cu   0.64169 0.83882 0.34995 1.000
Cu8     Cu   0.86309 0.68977 0.6779 1.000
O9      O    0.20973 0.50504 0.67041 1.000
O10     O    0.98533 0.90422 0.97621 1.000
O11     O    0.74288 0.47088 0.38882 1.000
O12     O    0.48219 0.16148 0.02736 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16586 0.05325 0.73817 1.000
Cu2     Cu   0.36169 0.50969 0.22141 1.000
Cu3     Cu   0.08057 0.65494 0.3177 1.000
Cu4     Cu   0.40611 0.73587 0.70099 1.000
Cu5     Cu   0.6105 0.33512 0.7353 1.000
Cu6     Cu   0.89013 0.1703 0.24382 1.000
Cu7     Cu   0.64195 0.84038 0.34922 1.000
Cu8     Cu   0.86353 0.68933 0.6787 1.000
O9      O    0.20858 0.50635 0.66897 1.000
O10     O    0.98555 0.90275 0.97597 1.000
O11     O    0.74248 0.46942 0.38929 1.000
O12     O    0.4826 0.16561 0.02409 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16587 0.05124 0.73847 1.000
Cu2     Cu   0.36148 0.51099 0.22049 1.000
Cu3     Cu   0.08015 0.65403 0.31781 1.000
Cu4     Cu   0.40583 0.73742 0.70289 1.000
Cu5     Cu   0.61095 0.3346 0.73526 1.000
Cu6     Cu   0.89014 0.16916 0.24353 1.000
Cu7     Cu   0.64218 0.84203 0.34844 1.000
Cu8     Cu   0.86398 0.68889 0.67954 1.000
O9      O    0.20741 0.50763 0.66735 1.000
O10     O    0.98579 0.90114 0.97576 1.000
O11     O    0.7421 0.46777 0.38987 1.000
O12     O    0.483 0.16968 0.02086 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16587 0.04923 0.73877 1.000
Cu2     Cu   0.36127 0.51228 0.21956 1.000
Cu3     Cu   0.07973 0.65312 0.31791 1.000
Cu4     Cu   0.40555 0.73903 0.70485 1.000
Cu5     Cu   0.61141 0.33406 0.73519 1.000
Cu6     Cu   0.89014 0.16803 0.24325 1.000
Cu7     Cu   0.64238 0.84374 0.34761 1.000
Cu8     Cu   0.86444 0.68845 0.68042 1.000
O9      O    0.20624 0.50888 0.66557 1.000
O10     O    0.98607 0.89939 0.9756 1.000
O11     O    0.74175 0.46596 0.39058 1.000
O12     O    0.48339 0.17367 0.01767 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16588 0.04723 0.73907 1.000
Cu2     Cu   0.36106 0.51354 0.21861 1.000
Cu3     Cu   0.07932 0.65221 0.31799 1.000
Cu4     Cu   0.40526 0.7407 0.70686 1.000
Cu5     Cu   0.61188 0.33351 0.73509 1.000
Cu6     Cu   0.89013 0.1669 0.24296 1.000
Cu7     Cu   0.64256 0.84553 0.34673 1.000
Cu8     Cu   0.86491 0.688 0.68134 1.000
O9      O    0.20506 0.51007 0.66362 1.000
O10     O    0.98639 0.89751 0.9755 1.000
O11     O    0.74143 0.46399 0.39142 1.000
O12     O    0.48375 0.17758 0.01456 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16589 0.04524 0.73937 1.000
Cu2     Cu   0.36084 0.51478 0.21764 1.000
Cu3     Cu   0.07892 0.65129 0.31804 1.000
Cu4     Cu   0.40498 0.74244 0.70893 1.000
Cu5     Cu   0.61238 0.33294 0.73495 1.000
Cu6     Cu   0.8901 0.16578 0.24267 1.000
Cu7     Cu   0.64271 0.84739 0.34581 1.000
Cu8     Cu   0.86538 0.68755 0.68229 1.000
O9      O    0.20389 0.5112 0.66152 1.000
O10     O    0.98673 0.89551 0.97547 1.000
O11     O    0.74113 0.46189 0.39238 1.000
O12     O    0.48407 0.18139 0.01155 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16589 0.04327 0.73967 1.000
Cu2     Cu   0.36063 0.516 0.21666 1.000
Cu3     Cu   0.07852 0.65037 0.31808 1.000
Cu4     Cu   0.4047 0.74423 0.71104 1.000
Cu5     Cu   0.61289 0.33236 0.73476 1.000
Cu6     Cu   0.89007 0.16467 0.24238 1.000
Cu7     Cu   0.64285 0.8493 0.34484 1.000
Cu8     Cu   0.86585 0.68709 0.68327 1.000
O9      O    0.20273 0.51227 0.65926 1.000
O10     O    0.9871 0.89341 0.97552 1.000
O11     O    0.74087 0.45969 0.39347 1.000
O12     O    0.48433 0.18507 0.00866 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1659 0.04132 0.73997 1.000
Cu2     Cu   0.36041 0.5172 0.21567 1.000
Cu3     Cu   0.07812 0.64944 0.31809 1.000
Cu4     Cu   0.40442 0.74609 0.7132 1.000
Cu5     Cu   0.61343 0.33178 0.73452 1.000
Cu6     Cu   0.89002 0.16356 0.24209 1.000
Cu7     Cu   0.64296 0.85128 0.34383 1.000
Cu8     Cu   0.86632 0.68662 0.68428 1.000
O9      O    0.20159 0.51326 0.65686 1.000
O10     O    0.9875 0.8912 0.97566 1.000
O11     O    0.74063 0.45741 0.39468 1.000
O12     O    0.48453 0.18863 0.00594 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16591 0.03938 0.74027 1.000
Cu2     Cu   0.3602 0.51838 0.21468 1.000
Cu3     Cu   0.07773 0.64851 0.31807 1.000
Cu4     Cu   0.40414 0.748 0.7154 1.000
Cu5     Cu   0.61399 0.3312 0.73422 1.000
Cu6     Cu   0.88996 0.16246 0.2418 1.000
Cu7     Cu   0.64305 0.8533 0.34277 1.000
Cu8     Cu   0.8668 0.68613 0.68531 1.000
O9      O    0.20048 0.51417 0.65434 1.000
O10     O    0.98793 0.88891 0.97592 1.000
O11     O    0.74043 0.45506 0.396 1.000
O12     O    0.48464 0.19204 0.00339 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16592 0.03746 0.74057 1.000
Cu2     Cu   0.35998 0.51954 0.21369 1.000
Cu3     Cu   0.07735 0.64758 0.31803 1.000
Cu4     Cu   0.40386 0.74996 0.71763 1.000
Cu5     Cu   0.61458 0.33062 0.73386 1.000
Cu6     Cu   0.8899 0.16137 0.2415 1.000
Cu7     Cu   0.64312 0.85537 0.34168 1.000
Cu8     Cu   0.86726 0.68563 0.68637 1.000
O9      O    0.1994 0.51497 0.65169 1.000
O10     O    0.98837 0.88655 0.9763 1.000
O11     O    0.74027 0.45269 0.39743 1.000
O12     O    0.48465 0.19528 0.00106 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16592 0.03558 0.74087 1.000
Cu2     Cu   0.35977 0.52067 0.2127 1.000
Cu3     Cu   0.07697 0.64665 0.31794 1.000
Cu4     Cu   0.40359 0.75198 0.7199 1.000
Cu5     Cu   0.6152 0.33005 0.73344 1.000
Cu6     Cu   0.88982 0.16028 0.2412 1.000
Cu7     Cu   0.64318 0.85748 0.34055 1.000
Cu8     Cu   0.86773 0.68511 0.68744 1.000
O9      O    0.19837 0.51567 0.64894 1.000
O10     O    0.98884 0.88414 0.97681 1.000
O11     O    0.74014 0.4503 0.39895 1.000
O12     O    0.48456 0.19834 0.99897 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16593 0.03372 0.74116 1.000
Cu2     Cu   0.35955 0.52178 0.21171 1.000
Cu3     Cu   0.07659 0.64573 0.31782 1.000
Cu4     Cu   0.40333 0.75405 0.7222 1.000
Cu5     Cu   0.61584 0.32948 0.73295 1.000
Cu6     Cu   0.88974 0.15919 0.2409 1.000
Cu7     Cu   0.64322 0.85963 0.33939 1.000
Cu8     Cu   0.86818 0.68457 0.68852 1.000
O9      O    0.19739 0.51625 0.6461 1.000
O10     O    0.98933 0.88168 0.97746 1.000
O11     O    0.74006 0.44792 0.40055 1.000
O12     O    0.48434 0.20122 0.99713 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16594 0.03189 0.74145 1.000
Cu2     Cu   0.35933 0.52287 0.21074 1.000
Cu3     Cu   0.07622 0.64481 0.31766 1.000
Cu4     Cu   0.40307 0.75617 0.72452 1.000
Cu5     Cu   0.61651 0.32892 0.7324 1.000
Cu6     Cu   0.88964 0.15812 0.24059 1.000
Cu7     Cu   0.64324 0.8618 0.33819 1.000
Cu8     Cu   0.86863 0.68401 0.68961 1.000
O9      O    0.19648 0.5167 0.6432 1.000
O10     O    0.98982 0.8792 0.97826 1.000
O11     O    0.74003 0.44558 0.40222 1.000
O12     O    0.48399 0.2039 0.99556 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16595 0.03009 0.74173 1.000
Cu2     Cu   0.35911 0.52393 0.20978 1.000
Cu3     Cu   0.07585 0.64389 0.31745 1.000
Cu4     Cu   0.40281 0.75833 0.72686 1.000
Cu5     Cu   0.6172 0.32836 0.73178 1.000
Cu6     Cu   0.88954 0.15705 0.24027 1.000
Cu7     Cu   0.64325 0.86399 0.33697 1.000
Cu8     Cu   0.86906 0.68342 0.69071 1.000
O9      O    0.19564 0.51701 0.64025 1.000
O10     O    0.99033 0.87672 0.97922 1.000
O11     O    0.74005 0.4433 0.40393 1.000
O12     O    0.48352 0.20639 0.99426 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16595 0.02834 0.74201 1.000
Cu2     Cu   0.35889 0.52496 0.20884 1.000
Cu3     Cu   0.07548 0.64298 0.3172 1.000
Cu4     Cu   0.40257 0.76054 0.72921 1.000
Cu5     Cu   0.61792 0.32782 0.73111 1.000
Cu6     Cu   0.88943 0.15598 0.23995 1.000
Cu7     Cu   0.64325 0.86621 0.33571 1.000
Cu8     Cu   0.86948 0.68282 0.69181 1.000
O9      O    0.19489 0.51717 0.63728 1.000
O10     O    0.99085 0.87425 0.98033 1.000
O11     O    0.74013 0.44109 0.40567 1.000
O12     O    0.48291 0.20866 0.99325 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16596 0.02662 0.74227 1.000
Cu2     Cu   0.35867 0.52597 0.20792 1.000
Cu3     Cu   0.07512 0.64208 0.3169 1.000
Cu4     Cu   0.40233 0.76278 0.73156 1.000
Cu5     Cu   0.61865 0.32728 0.73038 1.000
Cu6     Cu   0.88931 0.15492 0.23963 1.000
Cu7     Cu   0.64322 0.86843 0.33443 1.000
Cu8     Cu   0.86989 0.68218 0.69292 1.000
O9      O    0.19424 0.51717 0.63431 1.000
O10     O    0.99137 0.8718 0.9816 1.000
O11     O    0.74028 0.43897 0.40741 1.000
O12     O    0.48217 0.21073 0.9925 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16596 0.02495 0.74253 1.000
Cu2     Cu   0.35844 0.52694 0.20704 1.000
Cu3     Cu   0.07476 0.64119 0.31654 1.000
Cu4     Cu   0.40211 0.76507 0.73393 1.000
Cu5     Cu   0.6194 0.32674 0.72962 1.000
Cu6     Cu   0.88919 0.15387 0.2393 1.000
Cu7     Cu   0.64319 0.87066 0.33313 1.000
Cu8     Cu   0.87028 0.68153 0.69402 1.000
O9      O    0.19369 0.51699 0.63136 1.000
O10     O    0.99189 0.8694 0.98301 1.000
O11     O    0.7405 0.43697 0.40913 1.000
O12     O    0.4813 0.2126 0.99201 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16596 0.02333 0.74279 1.000
Cu2     Cu   0.35822 0.52789 0.20618 1.000
Cu3     Cu   0.0744 0.64031 0.31613 1.000
Cu4     Cu   0.4019 0.76739 0.73628 1.000
Cu5     Cu   0.62015 0.3262 0.72882 1.000
Cu6     Cu   0.88906 0.15282 0.23896 1.000
Cu7     Cu   0.64314 0.8729 0.33181 1.000
Cu8     Cu   0.87065 0.68084 0.69511 1.000
O9      O    0.19325 0.51664 0.62845 1.000
O10     O    0.99241 0.86706 0.98457 1.000
O11     O    0.7408 0.43509 0.41079 1.000
O12     O    0.48032 0.21426 0.99176 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16596 0.02175 0.74303 1.000
Cu2     Cu   0.35799 0.5288 0.20537 1.000
Cu3     Cu   0.07405 0.63945 0.31566 1.000
Cu4     Cu   0.4017 0.76974 0.73864 1.000
Cu5     Cu   0.62091 0.32566 0.728 1.000
Cu6     Cu   0.88892 0.15178 0.23862 1.000
Cu7     Cu   0.64307 0.87513 0.33047 1.000
Cu8     Cu   0.871 0.68014 0.6962 1.000
O9      O    0.19294 0.5161 0.6256 1.000
O10     O    0.99291 0.8648 0.98626 1.000
O11     O    0.74119 0.43336 0.41239 1.000
O12     O    0.47924 0.21572 0.99173 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16595 0.02022 0.74326 1.000
Cu2     Cu   0.35775 0.52969 0.20459 1.000
Cu3     Cu   0.07369 0.63859 0.31515 1.000
Cu4     Cu   0.40152 0.77213 0.74098 1.000
Cu5     Cu   0.62168 0.32512 0.72717 1.000
Cu6     Cu   0.88878 0.15075 0.23827 1.000
Cu7     Cu   0.643 0.87736 0.32911 1.000
Cu8     Cu   0.87133 0.6794 0.69728 1.000
O9      O    0.19276 0.51536 0.62283 1.000
O10     O    0.99341 0.86263 0.98806 1.000
O11     O    0.74167 0.43178 0.41389 1.000
O12     O    0.47807 0.217 0.9919 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16593 0.01874 0.74348 1.000
Cu2     Cu   0.35752 0.53054 0.20386 1.000
Cu3     Cu   0.07334 0.63774 0.31458 1.000
Cu4     Cu   0.40135 0.77455 0.74331 1.000
Cu5     Cu   0.62243 0.32456 0.72634 1.000
Cu6     Cu   0.88863 0.14973 0.23792 1.000
Cu7     Cu   0.6429 0.87958 0.32774 1.000
Cu8     Cu   0.87164 0.67865 0.69835 1.000
O9      O    0.19272 0.51442 0.62016 1.000
O10     O    0.99388 0.86057 0.98995 1.000
O11     O    0.74225 0.43037 0.41527 1.000
O12     O    0.47682 0.21808 0.99222 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16591 0.01732 0.74369 1.000
Cu2     Cu   0.35728 0.53137 0.20318 1.000
Cu3     Cu   0.07299 0.63691 0.31396 1.000
Cu4     Cu   0.4012 0.777 0.74562 1.000
Cu5     Cu   0.62317 0.32399 0.72552 1.000
Cu6     Cu   0.88848 0.14872 0.23756 1.000
Cu7     Cu   0.6428 0.88179 0.32635 1.000
Cu8     Cu   0.87193 0.67786 0.69941 1.000
O9      O    0.19281 0.51328 0.6176 1.000
O10     O    0.99432 0.85863 0.99192 1.000
O11     O    0.74294 0.42913 0.41651 1.000
O12     O    0.47552 0.21898 0.99269 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16588 0.01595 0.74389 1.000
Cu2     Cu   0.35703 0.53215 0.20254 1.000
Cu3     Cu   0.07265 0.63608 0.31329 1.000
Cu4     Cu   0.40108 0.77947 0.74791 1.000
Cu5     Cu   0.62389 0.32341 0.72473 1.000
Cu6     Cu   0.88833 0.14771 0.2372 1.000
Cu7     Cu   0.64268 0.884 0.32495 1.000
Cu8     Cu   0.8722 0.67706 0.70047 1.000
O9      O    0.19305 0.51194 0.61517 1.000
O10     O    0.99474 0.85683 0.99393 1.000
O11     O    0.74374 0.42808 0.41758 1.000
O12     O    0.47417 0.2197 0.99326 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16585 0.01464 0.74407 1.000
Cu2     Cu   0.35678 0.53291 0.20197 1.000
Cu3     Cu   0.07231 0.63525 0.31258 1.000
Cu4     Cu   0.40097 0.78198 0.75018 1.000
Cu5     Cu   0.62459 0.32281 0.72398 1.000
Cu6     Cu   0.88818 0.14672 0.23684 1.000
Cu7     Cu   0.64254 0.88618 0.32353 1.000
Cu8     Cu   0.87245 0.67623 0.70151 1.000
O9      O    0.19344 0.51039 0.61286 1.000
O10     O    0.99511 0.85517 0.99596 1.000
O11     O    0.74466 0.42722 0.41847 1.000
O12     O    0.4728 0.22025 0.9939 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1658 0.01337 0.74425 1.000
Cu2     Cu   0.35653 0.53364 0.20145 1.000
Cu3     Cu   0.07198 0.63443 0.31184 1.000
Cu4     Cu   0.40088 0.78452 0.75243 1.000
Cu5     Cu   0.62526 0.32218 0.72327 1.000
Cu6     Cu   0.88802 0.14573 0.23646 1.000
Cu7     Cu   0.64239 0.88836 0.3221 1.000
Cu8     Cu   0.87268 0.67538 0.70255 1.000
O9      O    0.19396 0.50864 0.61068 1.000
O10     O    0.99544 0.85369 0.99797 1.000
O11     O    0.74569 0.42656 0.41917 1.000
O12     O    0.47142 0.22062 0.99461 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16575 0.01217 0.74441 1.000
Cu2     Cu   0.35627 0.53433 0.201 1.000
Cu3     Cu   0.07165 0.6336 0.31107 1.000
Cu4     Cu   0.40082 0.78708 0.75465 1.000
Cu5     Cu   0.6259 0.32154 0.72261 1.000
Cu6     Cu   0.88786 0.14475 0.23609 1.000
Cu7     Cu   0.64222 0.89052 0.32066 1.000
Cu8     Cu   0.8729 0.67451 0.70358 1.000
O9      O    0.19464 0.50669 0.60864 1.000
O10     O    0.99572 0.85238 0.99993 1.000
O11     O    0.74683 0.42608 0.41967 1.000
O12     O    0.47004 0.22082 0.99534 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16568 0.01102 0.74457 1.000
Cu2     Cu   0.35599 0.535 0.20061 1.000
Cu3     Cu   0.07134 0.63276 0.31029 1.000
Cu4     Cu   0.40078 0.78968 0.75684 1.000
Cu5     Cu   0.62651 0.32086 0.722 1.000
Cu6     Cu   0.8877 0.14378 0.23571 1.000
Cu7     Cu   0.64204 0.89266 0.3192 1.000
Cu8     Cu   0.87309 0.67361 0.7046 1.000
O9      O    0.19546 0.50454 0.60672 1.000
O10     O    0.99595 0.85127 0.0018 1.000
O11     O    0.74809 0.42581 0.41998 1.000
O12     O    0.46867 0.22084 0.99607 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1656 0.00992 0.74471 1.000
Cu2     Cu   0.35572 0.53563 0.20028 1.000
Cu3     Cu   0.07104 0.63191 0.30949 1.000
Cu4     Cu   0.40076 0.79231 0.75901 1.000
Cu5     Cu   0.62708 0.32017 0.72145 1.000
Cu6     Cu   0.88753 0.14282 0.23533 1.000
Cu7     Cu   0.64184 0.8948 0.31773 1.000
Cu8     Cu   0.87327 0.6727 0.70561 1.000
O9      O    0.19641 0.5022 0.60491 1.000
O10     O    0.99611 0.85036 0.00356 1.000
O11     O    0.74945 0.42573 0.42008 1.000
O12     O    0.46734 0.22069 0.99678 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1655 0.00888 0.74483 1.000
Cu2     Cu   0.35543 0.53623 0.20003 1.000
Cu3     Cu   0.07075 0.63104 0.30869 1.000
Cu4     Cu   0.40078 0.79497 0.76116 1.000
Cu5     Cu   0.62762 0.31944 0.72097 1.000
Cu6     Cu   0.88737 0.14187 0.23494 1.000
Cu7     Cu   0.64162 0.89691 0.31625 1.000
Cu8     Cu   0.87343 0.67177 0.70663 1.000
O9      O    0.1975 0.49967 0.60322 1.000
O10     O    0.9962 0.84967 0.00517 1.000
O11     O    0.75092 0.42585 0.42 1.000
O12     O    0.46604 0.22037 0.99747 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16539 0.00789 0.74495 1.000
Cu2     Cu   0.35513 0.53681 0.19985 1.000
Cu3     Cu   0.07048 0.63015 0.30791 1.000
Cu4     Cu   0.40082 0.79766 0.76327 1.000
Cu5     Cu   0.62812 0.31869 0.72055 1.000
Cu6     Cu   0.88721 0.14093 0.23455 1.000
Cu7     Cu   0.64138 0.89901 0.31475 1.000
Cu8     Cu   0.87357 0.67081 0.70763 1.000
O9      O    0.19872 0.49697 0.60162 1.000
O10     O    0.99623 0.8492 0.0066 1.000
O11     O    0.75248 0.42616 0.41973 1.000
O12     O    0.4648 0.21986 0.9981 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16527 0.00696 0.74505 1.000
Cu2     Cu   0.35483 0.53735 0.19974 1.000
Cu3     Cu   0.07023 0.62923 0.30714 1.000
Cu4     Cu   0.40088 0.80039 0.76535 1.000
Cu5     Cu   0.62858 0.31791 0.72018 1.000
Cu6     Cu   0.88705 0.14 0.23415 1.000
Cu7     Cu   0.64113 0.90109 0.31323 1.000
Cu8     Cu   0.8737 0.66985 0.70864 1.000
O9      O    0.20005 0.49411 0.60011 1.000
O10     O    0.99618 0.84897 0.00781 1.000
O11     O    0.75412 0.42666 0.4193 1.000
O12     O    0.46361 0.21919 0.99866 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16512 0.00608 0.74513 1.000
Cu2     Cu   0.35451 0.53787 0.1997 1.000
Cu3     Cu   0.07001 0.62827 0.30639 1.000
Cu4     Cu   0.40098 0.80315 0.76741 1.000
Cu5     Cu   0.629 0.31711 0.71988 1.000
Cu6     Cu   0.88688 0.13909 0.23376 1.000
Cu7     Cu   0.64086 0.90316 0.3117 1.000
Cu8     Cu   0.87381 0.66886 0.70964 1.000
O9      O    0.2015 0.49109 0.59866 1.000
O10     O    0.99605 0.84898 0.0088 1.000
O11     O    0.75583 0.42735 0.41873 1.000
O12     O    0.46249 0.21833 0.99916 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16497 0.00526 0.7452 1.000
Cu2     Cu   0.35419 0.53835 0.19974 1.000
Cu3     Cu   0.06981 0.62728 0.30569 1.000
Cu4     Cu   0.4011 0.80595 0.76943 1.000
Cu5     Cu   0.62939 0.31628 0.71964 1.000
Cu6     Cu   0.88672 0.13818 0.23335 1.000
Cu7     Cu   0.64056 0.90521 0.31016 1.000
Cu8     Cu   0.87392 0.66786 0.71065 1.000
O9      O    0.20305 0.48793 0.59727 1.000
O10     O    0.99585 0.84923 0.00952 1.000
O11     O    0.7576 0.42821 0.41803 1.000
O12     O    0.46145 0.2173 0.99957 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16479 0.00449 0.74526 1.000
Cu2     Cu   0.35385 0.53881 0.19985 1.000
Cu3     Cu   0.06963 0.62624 0.30502 1.000
Cu4     Cu   0.40126 0.80877 0.77143 1.000
Cu5     Cu   0.62974 0.31543 0.71945 1.000
Cu6     Cu   0.88657 0.13729 0.23295 1.000
Cu7     Cu   0.64025 0.90724 0.30859 1.000
Cu8     Cu   0.87401 0.66685 0.71165 1.000
O9      O    0.2047 0.48464 0.59592 1.000
O10     O    0.99558 0.84972 0.00998 1.000
O11     O    0.75941 0.42924 0.41723 1.000
O12     O    0.46049 0.21608 0.9999 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16459 0.00378 0.7453 1.000
Cu2     Cu   0.35351 0.53923 0.20004 1.000
Cu3     Cu   0.06949 0.62516 0.3044 1.000
Cu4     Cu   0.40145 0.81163 0.77339 1.000
Cu5     Cu   0.63006 0.31457 0.71931 1.000
Cu6     Cu   0.88641 0.13641 0.23254 1.000
Cu7     Cu   0.63992 0.90924 0.30701 1.000
Cu8     Cu   0.87408 0.66582 0.71265 1.000
O9      O    0.20642 0.48123 0.59459 1.000
O10     O    0.99524 0.85044 0.01016 1.000
O11     O    0.76124 0.43044 0.41635 1.000
O12     O    0.45962 0.2147 0.00014 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16437 0.00312 0.74533 1.000
Cu2     Cu   0.35316 0.53962 0.2003 1.000
Cu3     Cu   0.06938 0.62404 0.30382 1.000
Cu4     Cu   0.40166 0.81451 0.77532 1.000
Cu5     Cu   0.63035 0.31368 0.71922 1.000
Cu6     Cu   0.88625 0.13555 0.23214 1.000
Cu7     Cu   0.63956 0.91123 0.30542 1.000
Cu8     Cu   0.87415 0.66478 0.71365 1.000
O9      O    0.20823 0.47773 0.59327 1.000
O10     O    0.99484 0.85137 0.01007 1.000
O11     O    0.76309 0.43178 0.41541 1.000
O12     O    0.45884 0.21316 0.00028 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16414 0.00252 0.74534 1.000
Cu2     Cu   0.3528 0.53998 0.20064 1.000
Cu3     Cu   0.06929 0.62288 0.3033 1.000
Cu4     Cu   0.40191 0.81742 0.77722 1.000
Cu5     Cu   0.63061 0.31278 0.71917 1.000
Cu6     Cu   0.8861 0.13471 0.23173 1.000
Cu7     Cu   0.63919 0.9132 0.30381 1.000
Cu8     Cu   0.8742 0.66373 0.71465 1.000
O9      O    0.21009 0.47413 0.59196 1.000
O10     O    0.99438 0.8525 0.00969 1.000
O11     O    0.76493 0.43327 0.41444 1.000
O12     O    0.45816 0.21145 0.00034 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16388 0.00198 0.74534 1.000
Cu2     Cu   0.35243 0.5403 0.20105 1.000
Cu3     Cu   0.06924 0.62167 0.30284 1.000
Cu4     Cu   0.40219 0.82034 0.77907 1.000
Cu5     Cu   0.63084 0.31187 0.71915 1.000
Cu6     Cu   0.88595 0.13389 0.23133 1.000
Cu7     Cu   0.63879 0.91514 0.30219 1.000
Cu8     Cu   0.87425 0.66267 0.71564 1.000
O9      O    0.212 0.47046 0.59063 1.000
O10     O    0.99388 0.8538 0.00906 1.000
O11     O    0.76676 0.43489 0.41345 1.000
O12     O    0.45759 0.20961 0.00031 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16361 0.00149 0.74532 1.000
Cu2     Cu   0.35206 0.54059 0.20152 1.000
Cu3     Cu   0.06922 0.62043 0.30242 1.000
Cu4     Cu   0.40249 0.82327 0.78088 1.000
Cu5     Cu   0.63104 0.31095 0.71918 1.000
Cu6     Cu   0.8858 0.1331 0.23093 1.000
Cu7     Cu   0.63838 0.91705 0.30056 1.000
Cu8     Cu   0.87428 0.66161 0.71664 1.000
O9      O    0.21395 0.46674 0.58929 1.000
O10     O    0.99335 0.85526 0.00818 1.000
O11     O    0.76854 0.43662 0.41247 1.000
O12     O    0.45712 0.20763 0.0002 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16332 0.00107 0.74528 1.000
Cu2     Cu   0.35168 0.54084 0.20207 1.000
Cu3     Cu   0.06924 0.61915 0.30205 1.000
Cu4     Cu   0.40283 0.82621 0.78265 1.000
Cu5     Cu   0.63122 0.31002 0.71923 1.000
Cu6     Cu   0.88565 0.13234 0.23054 1.000
Cu7     Cu   0.63794 0.91893 0.29892 1.000
Cu8     Cu   0.8743 0.66055 0.71762 1.000
O9      O    0.21593 0.46299 0.58792 1.000
O10     O    0.9928 0.85684 0.00706 1.000
O11     O    0.77027 0.43845 0.4115 1.000
O12     O    0.45676 0.20554 0.00003 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.163 0.0007 0.74522 1.000
Cu2     Cu   0.3513 0.54106 0.20267 1.000
Cu3     Cu   0.06928 0.61784 0.30174 1.000
Cu4     Cu   0.40319 0.82914 0.78437 1.000
Cu5     Cu   0.63137 0.30909 0.71931 1.000
Cu6     Cu   0.8855 0.13162 0.23016 1.000
Cu7     Cu   0.63748 0.92078 0.29727 1.000
Cu8     Cu   0.87432 0.65949 0.7186 1.000
O9      O    0.21792 0.45921 0.58653 1.000
O10     O    0.99224 0.85851 0.00574 1.000
O11     O    0.77194 0.44037 0.41056 1.000
O12     O    0.45652 0.20337 0.99981 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16268 0.00039 0.74515 1.000
Cu2     Cu   0.35092 0.54123 0.20333 1.000
Cu3     Cu   0.06935 0.61651 0.30147 1.000
Cu4     Cu   0.40358 0.83206 0.78603 1.000
Cu5     Cu   0.63151 0.30817 0.71941 1.000
Cu6     Cu   0.88536 0.13093 0.22979 1.000
Cu7     Cu   0.637 0.92258 0.29562 1.000
Cu8     Cu   0.87433 0.65842 0.71957 1.000
O9      O    0.21991 0.45542 0.5851 1.000
O10     O    0.99168 0.86025 0.00424 1.000
O11     O    0.77352 0.44236 0.40967 1.000
O12     O    0.45639 0.20112 0.99955 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16233 0.00014 0.74505 1.000
Cu2     Cu   0.35054 0.54137 0.20405 1.000
Cu3     Cu   0.06945 0.61515 0.30124 1.000
Cu4     Cu   0.40399 0.83495 0.78763 1.000
Cu5     Cu   0.63162 0.30725 0.71953 1.000
Cu6     Cu   0.88521 0.13028 0.22943 1.000
Cu7     Cu   0.63651 0.92435 0.29396 1.000
Cu8     Cu   0.87432 0.65736 0.72053 1.000
O9      O    0.2219 0.45164 0.58364 1.000
O10     O    0.99115 0.86201 0.00258 1.000
O11     O    0.77502 0.44441 0.40883 1.000
O12     O    0.45638 0.19885 0.99927 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16197 0.99994 0.74494 1.000
Cu2     Cu   0.35017 0.54147 0.20481 1.000
Cu3     Cu   0.06958 0.61379 0.30105 1.000
Cu4     Cu   0.40443 0.8378 0.78918 1.000
Cu5     Cu   0.63172 0.30634 0.71967 1.000
Cu6     Cu   0.88507 0.12968 0.22909 1.000
Cu7     Cu   0.63599 0.92608 0.29231 1.000
Cu8     Cu   0.87432 0.65631 0.72148 1.000
O9      O    0.22387 0.44788 0.58216 1.000
O10     O    0.99065 0.86377 0.00079 1.000
O11     O    0.77642 0.44648 0.40804 1.000
O12     O    0.45649 0.19657 0.99899 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1616 0.99981 0.74481 1.000
Cu2     Cu   0.34979 0.54153 0.20562 1.000
Cu3     Cu   0.06973 0.61241 0.30089 1.000
Cu4     Cu   0.40488 0.84061 0.79066 1.000
Cu5     Cu   0.6318 0.30544 0.71982 1.000
Cu6     Cu   0.88492 0.12913 0.22877 1.000
Cu7     Cu   0.63546 0.92776 0.29065 1.000
Cu8     Cu   0.8743 0.65526 0.72242 1.000
O9      O    0.22581 0.44415 0.58064 1.000
O10     O    0.99019 0.8655 0.99889 1.000
O11     O    0.77772 0.44859 0.40731 1.000
O12     O    0.45672 0.19432 0.99873 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16121 0.99973 0.74466 1.000
Cu2     Cu   0.34943 0.54155 0.20647 1.000
Cu3     Cu   0.0699 0.61103 0.30077 1.000
Cu4     Cu   0.40535 0.84337 0.79207 1.000
Cu5     Cu   0.63187 0.30455 0.71998 1.000
Cu6     Cu   0.88477 0.12863 0.22846 1.000
Cu7     Cu   0.63491 0.92939 0.289 1.000
Cu8     Cu   0.87427 0.65422 0.72334 1.000
O9      O    0.22772 0.44045 0.57909 1.000
O10     O    0.98978 0.86718 0.99692 1.000
O11     O    0.7789 0.45069 0.40663 1.000
O12     O    0.45707 0.19213 0.99852 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16082 0.99971 0.74449 1.000
Cu2     Cu   0.34906 0.54154 0.20735 1.000
Cu3     Cu   0.0701 0.60964 0.30067 1.000
Cu4     Cu   0.40584 0.84606 0.79341 1.000
Cu5     Cu   0.63192 0.30367 0.72015 1.000
Cu6     Cu   0.88462 0.12818 0.22818 1.000
Cu7     Cu   0.63434 0.93098 0.28735 1.000
Cu8     Cu   0.87424 0.65319 0.72425 1.000
O9      O    0.22958 0.4368 0.57752 1.000
O10     O    0.98944 0.86879 0.9949 1.000
O11     O    0.77997 0.45279 0.40602 1.000
O12     O    0.45754 0.19004 0.99838 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.16041 0.99974 0.7443 1.000
Cu2     Cu   0.34871 0.54149 0.20826 1.000
Cu3     Cu   0.07032 0.60826 0.3006 1.000
Cu4     Cu   0.40634 0.84867 0.79467 1.000
Cu5     Cu   0.63196 0.30282 0.72033 1.000
Cu6     Cu   0.88447 0.12779 0.22792 1.000
Cu7     Cu   0.63375 0.93253 0.2857 1.000
Cu8     Cu   0.87421 0.65217 0.72514 1.000
O9      O    0.23139 0.43319 0.57594 1.000
O10     O    0.98916 0.87031 0.99284 1.000
O11     O    0.78091 0.45486 0.40545 1.000
O12     O    0.45814 0.1881 0.99834 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15999 0.99983 0.74408 1.000
Cu2     Cu   0.34837 0.54141 0.20919 1.000
Cu3     Cu   0.07055 0.60688 0.30055 1.000
Cu4     Cu   0.40685 0.85121 0.79585 1.000
Cu5     Cu   0.632 0.30197 0.7205 1.000
Cu6     Cu   0.88432 0.12746 0.22769 1.000
Cu7     Cu   0.63315 0.93403 0.28405 1.000
Cu8     Cu   0.87416 0.65116 0.72602 1.000
O9      O    0.23314 0.42963 0.57435 1.000
O10     O    0.98896 0.87174 0.99078 1.000
O11     O    0.78174 0.45689 0.40494 1.000
O12     O    0.45887 0.18633 0.99842 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15957 0.99997 0.74384 1.000
Cu2     Cu   0.34804 0.5413 0.21014 1.000
Cu3     Cu   0.0708 0.60551 0.30052 1.000
Cu4     Cu   0.40736 0.85365 0.79694 1.000
Cu5     Cu   0.63202 0.30115 0.72069 1.000
Cu6     Cu   0.88416 0.12718 0.22748 1.000
Cu7     Cu   0.63254 0.93549 0.28241 1.000
Cu8     Cu   0.87411 0.65016 0.72689 1.000
O9      O    0.23484 0.4261 0.57275 1.000
O10     O    0.98883 0.87305 0.98874 1.000
O11     O    0.78245 0.45888 0.40446 1.000
O12     O    0.45972 0.18477 0.99866 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15914 0.00017 0.74358 1.000
Cu2     Cu   0.34772 0.54116 0.21111 1.000
Cu3     Cu   0.07106 0.60413 0.3005 1.000
Cu4     Cu   0.40788 0.85599 0.79795 1.000
Cu5     Cu   0.63204 0.30034 0.72087 1.000
Cu6     Cu   0.884 0.12696 0.2273 1.000
Cu7     Cu   0.6319 0.93691 0.28077 1.000
Cu8     Cu   0.87406 0.64916 0.72774 1.000
O9      O    0.23646 0.42261 0.57116 1.000
O10     O    0.98877 0.87424 0.98673 1.000
O11     O    0.78303 0.46081 0.40403 1.000
O12     O    0.46072 0.18346 0.99907 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1587 0.00041 0.7433 1.000
Cu2     Cu   0.34741 0.541 0.21209 1.000
Cu3     Cu   0.07135 0.60276 0.3005 1.000
Cu4     Cu   0.40841 0.85823 0.79888 1.000
Cu5     Cu   0.63205 0.29955 0.72105 1.000
Cu6     Cu   0.88383 0.12679 0.22714 1.000
Cu7     Cu   0.63125 0.93829 0.27912 1.000
Cu8     Cu   0.874 0.64817 0.72858 1.000
O9      O    0.23802 0.41915 0.56959 1.000
O10     O    0.9888 0.87531 0.98477 1.000
O11     O    0.78349 0.46267 0.40362 1.000
O12     O    0.46185 0.18243 0.99969 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15826 0.00072 0.74298 1.000
Cu2     Cu   0.34711 0.54081 0.21308 1.000
Cu3     Cu   0.07164 0.6014 0.30051 1.000
Cu4     Cu   0.40894 0.86037 0.79971 1.000
Cu5     Cu   0.63206 0.29878 0.72123 1.000
Cu6     Cu   0.88367 0.12668 0.22701 1.000
Cu7     Cu   0.63058 0.93964 0.27747 1.000
Cu8     Cu   0.87394 0.64719 0.72942 1.000
O9      O    0.23951 0.4157 0.56804 1.000
O10     O    0.9889 0.87626 0.98288 1.000
O11     O    0.78383 0.46446 0.40323 1.000
O12     O    0.46312 0.18171 0.00053 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15782 0.00108 0.74264 1.000
Cu2     Cu   0.34683 0.54059 0.21408 1.000
Cu3     Cu   0.07195 0.60003 0.30053 1.000
Cu4     Cu   0.40947 0.8624 0.80045 1.000
Cu5     Cu   0.63207 0.29802 0.72141 1.000
Cu6     Cu   0.8835 0.12663 0.2269 1.000
Cu7     Cu   0.62989 0.94095 0.27581 1.000
Cu8     Cu   0.87387 0.64621 0.73024 1.000
O9      O    0.24093 0.41225 0.56652 1.000
O10     O    0.98907 0.87709 0.98107 1.000
O11     O    0.78405 0.46617 0.40287 1.000
O12     O    0.46453 0.18131 0.00162 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15737 0.0015 0.74226 1.000
Cu2     Cu   0.34657 0.54036 0.21509 1.000
Cu3     Cu   0.07227 0.59867 0.30057 1.000
Cu4     Cu   0.41 0.86432 0.80111 1.000
Cu5     Cu   0.63207 0.29728 0.72158 1.000
Cu6     Cu   0.88332 0.12663 0.22682 1.000
Cu7     Cu   0.62918 0.94223 0.27413 1.000
Cu8     Cu   0.87379 0.64523 0.73106 1.000
O9      O    0.24227 0.4088 0.56504 1.000
O10     O    0.98932 0.87779 0.97938 1.000
O11     O    0.78414 0.46779 0.40251 1.000
O12     O    0.46609 0.18126 0.00298 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15691 0.00197 0.74185 1.000
Cu2     Cu   0.34632 0.5401 0.21609 1.000
Cu3     Cu   0.07261 0.59729 0.30061 1.000
Cu4     Cu   0.41053 0.86614 0.80167 1.000
Cu5     Cu   0.63208 0.29655 0.72175 1.000
Cu6     Cu   0.88314 0.12669 0.22675 1.000
Cu7     Cu   0.62845 0.94349 0.27244 1.000
Cu8     Cu   0.87371 0.64424 0.73188 1.000
O9      O    0.24353 0.40532 0.56361 1.000
O10     O    0.98963 0.87838 0.9778 1.000
O11     O    0.78412 0.46933 0.40217 1.000
O12     O    0.4678 0.18157 0.00462 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15646 0.0025 0.7414 1.000
Cu2     Cu   0.34609 0.53983 0.2171 1.000
Cu3     Cu   0.07296 0.59592 0.30066 1.000
Cu4     Cu   0.41106 0.86785 0.80214 1.000
Cu5     Cu   0.63208 0.29583 0.72192 1.000
Cu6     Cu   0.88296 0.1268 0.22671 1.000
Cu7     Cu   0.6277 0.94472 0.27074 1.000
Cu8     Cu   0.87363 0.64325 0.73269 1.000
O9      O    0.24471 0.40181 0.56224 1.000
O10     O    0.99001 0.87883 0.97636 1.000
O11     O    0.78397 0.47078 0.40184 1.000
O12     O    0.46965 0.18223 0.00654 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.156 0.0031 0.74091 1.000
Cu2     Cu   0.34587 0.53955 0.21811 1.000
Cu3     Cu   0.07332 0.59453 0.30072 1.000
Cu4     Cu   0.4116 0.86947 0.80252 1.000
Cu5     Cu   0.63209 0.29513 0.72207 1.000
Cu6     Cu   0.88278 0.12697 0.22668 1.000
Cu7     Cu   0.62692 0.94592 0.26901 1.000
Cu8     Cu   0.87354 0.64226 0.73349 1.000
O9      O    0.24581 0.39823 0.56095 1.000
O10     O    0.99044 0.87917 0.97508 1.000
O11     O    0.7837 0.47213 0.40151 1.000
O12     O    0.47165 0.18325 0.00874 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15554 0.00376 0.74038 1.000
Cu2     Cu   0.34568 0.53925 0.21911 1.000
Cu3     Cu   0.0737 0.59313 0.30079 1.000
Cu4     Cu   0.41213 0.871 0.80283 1.000
Cu5     Cu   0.6321 0.29445 0.72222 1.000
Cu6     Cu   0.88259 0.12718 0.22668 1.000
Cu7     Cu   0.62612 0.94711 0.26726 1.000
Cu8     Cu   0.87344 0.64125 0.7343 1.000
O9      O    0.24682 0.39459 0.55974 1.000
O10     O    0.99093 0.87938 0.97398 1.000
O11     O    0.78331 0.47339 0.40118 1.000
O12     O    0.47379 0.18461 0.01123 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15508 0.00449 0.73981 1.000
Cu2     Cu   0.34551 0.53893 0.22011 1.000
Cu3     Cu   0.07409 0.59171 0.30086 1.000
Cu4     Cu   0.41266 0.87245 0.80305 1.000
Cu5     Cu   0.63212 0.29378 0.72236 1.000
Cu6     Cu   0.88239 0.12745 0.22668 1.000
Cu7     Cu   0.6253 0.94827 0.26549 1.000
Cu8     Cu   0.87335 0.64024 0.73511 1.000
O9      O    0.24774 0.39086 0.55863 1.000
O10     O    0.99147 0.87946 0.97306 1.000
O11     O    0.78279 0.47455 0.40086 1.000
O12     O    0.47607 0.18631 0.01399 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15462 0.00528 0.73918 1.000
Cu2     Cu   0.34536 0.53862 0.2211 1.000
Cu3     Cu   0.07449 0.59028 0.30094 1.000
Cu4     Cu   0.4132 0.87382 0.8032 1.000
Cu5     Cu   0.63214 0.29313 0.72248 1.000
Cu6     Cu   0.8822 0.12777 0.22671 1.000
Cu7     Cu   0.62445 0.94941 0.26369 1.000
Cu8     Cu   0.87324 0.63922 0.73592 1.000
O9      O    0.24857 0.38703 0.55763 1.000
O10     O    0.99205 0.87942 0.97235 1.000
O11     O    0.78215 0.47562 0.40054 1.000
O12     O    0.47846 0.18831 0.01701 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15417 0.00615 0.7385 1.000
Cu2     Cu   0.34523 0.53829 0.22208 1.000
Cu3     Cu   0.0749 0.58884 0.30103 1.000
Cu4     Cu   0.41374 0.87513 0.80327 1.000
Cu5     Cu   0.63216 0.29249 0.72258 1.000
Cu6     Cu   0.882 0.12814 0.22675 1.000
Cu7     Cu   0.62358 0.95052 0.26187 1.000
Cu8     Cu   0.87313 0.63818 0.73673 1.000
O9      O    0.2493 0.38309 0.55674 1.000
O10     O    0.99266 0.87924 0.97187 1.000
O11     O    0.78139 0.47659 0.40022 1.000
O12     O    0.48097 0.19061 0.02026 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15371 0.00709 0.73778 1.000
Cu2     Cu   0.34513 0.53796 0.22304 1.000
Cu3     Cu   0.07533 0.58737 0.30112 1.000
Cu4     Cu   0.41428 0.87639 0.80329 1.000
Cu5     Cu   0.6322 0.29188 0.72267 1.000
Cu6     Cu   0.8818 0.12855 0.2268 1.000
Cu7     Cu   0.62269 0.9516 0.26004 1.000
Cu8     Cu   0.87302 0.63713 0.73754 1.000
O9      O    0.24993 0.37903 0.55598 1.000
O10     O    0.99331 0.87893 0.97163 1.000
O11     O    0.7805 0.47747 0.39993 1.000
O12     O    0.48356 0.19318 0.02371 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15327 0.00809 0.73699 1.000
Cu2     Cu   0.34505 0.53762 0.22399 1.000
Cu3     Cu   0.07577 0.58589 0.30122 1.000
Cu4     Cu   0.41482 0.8776 0.80324 1.000
Cu5     Cu   0.63225 0.29128 0.72274 1.000
Cu6     Cu   0.8816 0.12902 0.22686 1.000
Cu7     Cu   0.62178 0.95265 0.25819 1.000
Cu8     Cu   0.87291 0.63607 0.73835 1.000
O9      O    0.25045 0.37485 0.55535 1.000
O10     O    0.99398 0.87847 0.97165 1.000
O11     O    0.7795 0.47825 0.39964 1.000
O12     O    0.48622 0.196 0.02734 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15282 0.00917 0.73616 1.000
Cu2     Cu   0.34501 0.53729 0.22492 1.000
Cu3     Cu   0.07622 0.58439 0.30132 1.000
Cu4     Cu   0.41538 0.87877 0.80315 1.000
Cu5     Cu   0.63231 0.29071 0.72279 1.000
Cu6     Cu   0.88139 0.12954 0.22693 1.000
Cu7     Cu   0.62086 0.95365 0.25633 1.000
Cu8     Cu   0.87279 0.635 0.73915 1.000
O9      O    0.25087 0.37055 0.55484 1.000
O10     O    0.99466 0.87788 0.97193 1.000
O11     O    0.77838 0.47893 0.39939 1.000
O12     O    0.48892 0.19906 0.0311 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15239 0.01032 0.73527 1.000
Cu2     Cu   0.34499 0.53696 0.22583 1.000
Cu3     Cu   0.07668 0.58288 0.30144 1.000
Cu4     Cu   0.41593 0.8799 0.803 1.000
Cu5     Cu   0.63238 0.29016 0.72282 1.000
Cu6     Cu   0.88119 0.1301 0.22701 1.000
Cu7     Cu   0.61992 0.95461 0.25448 1.000
Cu8     Cu   0.87266 0.63392 0.73995 1.000
O9      O    0.25119 0.36614 0.55447 1.000
O10     O    0.99536 0.87713 0.97248 1.000
O11     O    0.77714 0.47952 0.39916 1.000
O12     O    0.49163 0.20235 0.03494 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15196 0.01154 0.73433 1.000
Cu2     Cu   0.345 0.53663 0.22672 1.000
Cu3     Cu   0.07715 0.58136 0.30155 1.000
Cu4     Cu   0.41649 0.88101 0.80282 1.000
Cu5     Cu   0.63246 0.28964 0.72282 1.000
Cu6     Cu   0.88099 0.1307 0.2271 1.000
Cu7     Cu   0.61899 0.95549 0.25264 1.000
Cu8     Cu   0.87254 0.63284 0.74075 1.000
O9      O    0.2514 0.36162 0.55423 1.000
O10     O    0.99605 0.87623 0.97332 1.000
O11     O    0.7758 0.48001 0.39897 1.000
O12     O    0.49433 0.20586 0.03883 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15154 0.01281 0.73334 1.000
Cu2     Cu   0.34504 0.5363 0.22759 1.000
Cu3     Cu   0.07763 0.57983 0.30168 1.000
Cu4     Cu   0.41706 0.88209 0.80259 1.000
Cu5     Cu   0.63256 0.28915 0.72279 1.000
Cu6     Cu   0.88078 0.13135 0.22719 1.000
Cu7     Cu   0.61805 0.95631 0.25082 1.000
Cu8     Cu   0.87241 0.63175 0.74153 1.000
O9      O    0.2515 0.35702 0.5541 1.000
O10     O    0.99675 0.87517 0.97443 1.000
O11     O    0.77436 0.48043 0.39884 1.000
O12     O    0.49697 0.20959 0.04271 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15113 0.01414 0.73231 1.000
Cu2     Cu   0.34512 0.53598 0.22843 1.000
Cu3     Cu   0.07811 0.57829 0.30181 1.000
Cu4     Cu   0.41762 0.88316 0.80234 1.000
Cu5     Cu   0.63267 0.2887 0.72273 1.000
Cu6     Cu   0.88058 0.13203 0.22729 1.000
Cu7     Cu   0.61713 0.95704 0.24904 1.000
Cu8     Cu   0.87228 0.63066 0.74231 1.000
O9      O    0.25151 0.35235 0.55407 1.000
O10     O    0.99744 0.87397 0.97581 1.000
O11     O    0.77283 0.48076 0.39876 1.000
O12     O    0.49953 0.21355 0.04653 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15072 0.01551 0.73125 1.000
Cu2     Cu   0.34522 0.53566 0.22924 1.000
Cu3     Cu   0.0786 0.57675 0.30194 1.000
Cu4     Cu   0.41819 0.88421 0.80206 1.000
Cu5     Cu   0.63279 0.28828 0.72263 1.000
Cu6     Cu   0.88038 0.13275 0.22739 1.000
Cu7     Cu   0.61622 0.95766 0.24731 1.000
Cu8     Cu   0.87215 0.62957 0.74306 1.000
O9      O    0.25143 0.34765 0.55414 1.000
O10     O    0.99813 0.8726 0.97746 1.000
O11     O    0.77122 0.48102 0.39874 1.000
O12     O    0.50197 0.21775 0.05024 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.15032 0.01692 0.73016 1.000
Cu2     Cu   0.34536 0.53536 0.23003 1.000
Cu3     Cu   0.07909 0.57521 0.30208 1.000
Cu4     Cu   0.41876 0.88524 0.80176 1.000
Cu5     Cu   0.63293 0.28789 0.72251 1.000
Cu6     Cu   0.88019 0.1335 0.22749 1.000
Cu7     Cu   0.61533 0.95817 0.24564 1.000
Cu8     Cu   0.87202 0.62849 0.7438 1.000
O9      O    0.25126 0.34295 0.55426 1.000
O10     O    0.9988 0.8711 0.97937 1.000
O11     O    0.76955 0.48121 0.39879 1.000
O12     O    0.50427 0.22221 0.05379 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14992 0.01836 0.72904 1.000
Cu2     Cu   0.34552 0.53506 0.2308 1.000
Cu3     Cu   0.07959 0.57368 0.30223 1.000
Cu4     Cu   0.41933 0.88626 0.80144 1.000
Cu5     Cu   0.63308 0.28754 0.72236 1.000
Cu6     Cu   0.87999 0.13429 0.2276 1.000
Cu7     Cu   0.61447 0.95856 0.24404 1.000
Cu8     Cu   0.87188 0.62742 0.74452 1.000
O9      O    0.25103 0.33829 0.55443 1.000
O10     O    0.99945 0.86944 0.98151 1.000
O11     O    0.76781 0.48133 0.39892 1.000
O12     O    0.50639 0.22693 0.05715 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14952 0.01981 0.72792 1.000
Cu2     Cu   0.34572 0.53476 0.23153 1.000
Cu3     Cu   0.08008 0.57215 0.30238 1.000
Cu4     Cu   0.41989 0.88727 0.8011 1.000
Cu5     Cu   0.63324 0.28723 0.72217 1.000
Cu6     Cu   0.8798 0.1351 0.2277 1.000
Cu7     Cu   0.61364 0.9588 0.24251 1.000
Cu8     Cu   0.87175 0.62636 0.74522 1.000
O9      O    0.25074 0.33372 0.5546 1.000
O10     O    0.00009 0.86765 0.98387 1.000
O11     O    0.76604 0.4814 0.39913 1.000
O12     O    0.50833 0.23195 0.06029 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14912 0.02125 0.72679 1.000
Cu2     Cu   0.34594 0.53448 0.23225 1.000
Cu3     Cu   0.08058 0.57063 0.30254 1.000
Cu4     Cu   0.42045 0.88826 0.80075 1.000
Cu5     Cu   0.63342 0.28696 0.72196 1.000
Cu6     Cu   0.87962 0.13593 0.2278 1.000
Cu7     Cu   0.61285 0.9589 0.24107 1.000
Cu8     Cu   0.87163 0.62531 0.74589 1.000
O9      O    0.25042 0.32928 0.55474 1.000
O10     O    0.00072 0.86573 0.98643 1.000
O11     O    0.76424 0.48143 0.39943 1.000
O12     O    0.51006 0.23724 0.06317 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14871 0.02269 0.72568 1.000
Cu2     Cu   0.34619 0.5342 0.23293 1.000
Cu3     Cu   0.08107 0.56913 0.30271 1.000
Cu4     Cu   0.421 0.88924 0.80039 1.000
Cu5     Cu   0.6336 0.28672 0.72172 1.000
Cu6     Cu   0.87944 0.13679 0.22791 1.000
Cu7     Cu   0.61209 0.95885 0.23972 1.000
Cu8     Cu   0.8715 0.62429 0.74653 1.000
O9      O    0.25007 0.32502 0.55483 1.000
O10     O    0.00133 0.8637 0.98916 1.000
O11     O    0.76243 0.4814 0.39981 1.000
O12     O    0.51158 0.24283 0.06579 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14829 0.02409 0.72459 1.000
Cu2     Cu   0.34647 0.53393 0.2336 1.000
Cu3     Cu   0.08156 0.56764 0.30288 1.000
Cu4     Cu   0.42155 0.89021 0.80001 1.000
Cu5     Cu   0.63379 0.28653 0.72145 1.000
Cu6     Cu   0.87926 0.13767 0.22801 1.000
Cu7     Cu   0.61137 0.95865 0.23845 1.000
Cu8     Cu   0.87137 0.62329 0.74715 1.000
O9      O    0.24972 0.321 0.55482 1.000
O10     O    0.00192 0.86156 0.99203 1.000
O11     O    0.76061 0.48135 0.40028 1.000
O12     O    0.51289 0.24869 0.06815 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14785 0.02545 0.72354 1.000
Cu2     Cu   0.34678 0.53367 0.23425 1.000
Cu3     Cu   0.08204 0.56616 0.30306 1.000
Cu4     Cu   0.42209 0.89117 0.79963 1.000
Cu5     Cu   0.634 0.28637 0.72116 1.000
Cu6     Cu   0.87909 0.13856 0.22811 1.000
Cu7     Cu   0.61069 0.9583 0.23727 1.000
Cu8     Cu   0.87125 0.62231 0.74775 1.000
O9      O    0.24939 0.31724 0.55468 1.000
O10     O    0.0025 0.85934 0.99503 1.000
O11     O    0.7588 0.48127 0.40084 1.000
O12     O    0.514 0.25481 0.07024 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1474 0.02675 0.72253 1.000
Cu2     Cu   0.3471 0.53342 0.23487 1.000
Cu3     Cu   0.08252 0.5647 0.30326 1.000
Cu4     Cu   0.42263 0.89212 0.79924 1.000
Cu5     Cu   0.6342 0.28624 0.72084 1.000
Cu6     Cu   0.87892 0.13947 0.2282 1.000
Cu7     Cu   0.61003 0.95781 0.23618 1.000
Cu8     Cu   0.87113 0.62135 0.74832 1.000
O9      O    0.24909 0.31382 0.55439 1.000
O10     O    0.00306 0.85704 0.99812 1.000
O11     O    0.75702 0.48117 0.40148 1.000
O12     O    0.51491 0.26115 0.07207 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14691 0.02799 0.72157 1.000
Cu2     Cu   0.34746 0.53317 0.23548 1.000
Cu3     Cu   0.083 0.56325 0.30346 1.000
Cu4     Cu   0.42315 0.89305 0.79884 1.000
Cu5     Cu   0.63441 0.28615 0.72052 1.000
Cu6     Cu   0.87875 0.14039 0.2283 1.000
Cu7     Cu   0.60942 0.95719 0.23515 1.000
Cu8     Cu   0.87102 0.62042 0.74886 1.000
O9      O    0.24885 0.31076 0.5539 1.000
O10     O    0.0036 0.85468 0.00128 1.000
O11     O    0.75527 0.48106 0.40221 1.000
O12     O    0.51564 0.26767 0.07367 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1464 0.02914 0.72068 1.000
Cu2     Cu   0.34783 0.53294 0.23607 1.000
Cu3     Cu   0.08348 0.56181 0.30368 1.000
Cu4     Cu   0.42367 0.89398 0.79844 1.000
Cu5     Cu   0.63463 0.28609 0.72017 1.000
Cu6     Cu   0.87859 0.14133 0.22839 1.000
Cu7     Cu   0.60882 0.95644 0.2342 1.000
Cu8     Cu   0.8709 0.61951 0.74938 1.000
O9      O    0.24868 0.3081 0.5532 1.000
O10     O    0.00413 0.85227 0.00448 1.000
O11     O    0.75358 0.48094 0.40301 1.000
O12     O    0.51621 0.27432 0.07505 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14585 0.0302 0.71986 1.000
Cu2     Cu   0.34823 0.53271 0.23664 1.000
Cu3     Cu   0.08395 0.56039 0.30391 1.000
Cu4     Cu   0.42417 0.8949 0.79802 1.000
Cu5     Cu   0.63484 0.28606 0.71983 1.000
Cu6     Cu   0.87843 0.14227 0.22848 1.000
Cu7     Cu   0.60826 0.95559 0.23331 1.000
Cu8     Cu   0.87079 0.61863 0.74987 1.000
O9      O    0.24859 0.30588 0.55226 1.000
O10     O    0.00463 0.84983 0.0077 1.000
O11     O    0.75194 0.48082 0.40388 1.000
O12     O    0.51663 0.28106 0.07621 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14526 0.03117 0.71912 1.000
Cu2     Cu   0.34865 0.5325 0.2372 1.000
Cu3     Cu   0.08442 0.55897 0.30415 1.000
Cu4     Cu   0.42466 0.8958 0.7976 1.000
Cu5     Cu   0.63505 0.28606 0.71947 1.000
Cu6     Cu   0.87827 0.14322 0.22857 1.000
Cu7     Cu   0.60771 0.95464 0.23248 1.000
Cu8     Cu   0.87069 0.61778 0.75034 1.000
O9      O    0.24859 0.3041 0.55107 1.000
O10     O    0.00512 0.84738 0.01092 1.000
O11     O    0.75037 0.4807 0.40481 1.000
O12     O    0.51694 0.28784 0.07719 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14463 0.03203 0.71846 1.000
Cu2     Cu   0.34909 0.5323 0.23774 1.000
Cu3     Cu   0.08488 0.55755 0.30442 1.000
Cu4     Cu   0.42515 0.8967 0.79718 1.000
Cu5     Cu   0.63526 0.28608 0.71911 1.000
Cu6     Cu   0.87811 0.14419 0.22865 1.000
Cu7     Cu   0.60718 0.9536 0.23169 1.000
Cu8     Cu   0.87059 0.61695 0.75079 1.000
O9      O    0.24869 0.30278 0.54961 1.000
O10     O    0.00558 0.84494 0.01412 1.000
O11     O    0.74888 0.4806 0.40579 1.000
O12     O    0.51714 0.29461 0.078 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14397 0.03279 0.71789 1.000
Cu2     Cu   0.34954 0.53211 0.23826 1.000
Cu3     Cu   0.08535 0.55614 0.3047 1.000
Cu4     Cu   0.42562 0.89759 0.79674 1.000
Cu5     Cu   0.63547 0.28613 0.71876 1.000
Cu6     Cu   0.87796 0.14515 0.22873 1.000
Cu7     Cu   0.60666 0.95249 0.23095 1.000
Cu8     Cu   0.8705 0.61615 0.75122 1.000
O9      O    0.24889 0.30191 0.54788 1.000
O10     O    0.00601 0.84251 0.01727 1.000
O11     O    0.74748 0.48052 0.40682 1.000
O12     O    0.51726 0.30134 0.07863 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14325 0.03345 0.7174 1.000
Cu2     Cu   0.35002 0.53195 0.23877 1.000
Cu3     Cu   0.08582 0.55473 0.30501 1.000
Cu4     Cu   0.42608 0.89848 0.7963 1.000
Cu5     Cu   0.63566 0.2862 0.71841 1.000
Cu6     Cu   0.8778 0.14613 0.22881 1.000
Cu7     Cu   0.60615 0.95131 0.23025 1.000
Cu8     Cu   0.87041 0.61538 0.75164 1.000
O9      O    0.24918 0.30147 0.5459 1.000
O10     O    0.00642 0.84011 0.02036 1.000
O11     O    0.74617 0.48047 0.40788 1.000
O12     O    0.51732 0.30796 0.07911 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1425 0.03402 0.717 1.000
Cu2     Cu   0.35051 0.53181 0.23928 1.000
Cu3     Cu   0.08628 0.55331 0.30534 1.000
Cu4     Cu   0.42654 0.89936 0.79584 1.000
Cu5     Cu   0.63585 0.28629 0.71808 1.000
Cu6     Cu   0.87765 0.14711 0.22889 1.000
Cu7     Cu   0.60565 0.95008 0.22958 1.000
Cu8     Cu   0.87032 0.61463 0.75204 1.000
O9      O    0.24956 0.30143 0.54368 1.000
O10     O    0.00679 0.83777 0.02337 1.000
O11     O    0.74498 0.48045 0.40896 1.000
O12     O    0.51734 0.31447 0.07942 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1417 0.03449 0.71669 1.000
Cu2     Cu   0.35103 0.53169 0.23976 1.000
Cu3     Cu   0.08675 0.55188 0.3057 1.000
Cu4     Cu   0.42698 0.90023 0.79537 1.000
Cu5     Cu   0.63603 0.28639 0.71777 1.000
Cu6     Cu   0.87749 0.14809 0.22896 1.000
Cu7     Cu   0.60515 0.9488 0.22893 1.000
Cu8     Cu   0.87024 0.6139 0.75242 1.000
O9      O    0.25001 0.30176 0.54124 1.000
O10     O    0.00713 0.83549 0.0263 1.000
O11     O    0.74389 0.48046 0.41004 1.000
O12     O    0.51732 0.32083 0.07959 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.14087 0.03488 0.71645 1.000
Cu2     Cu   0.35155 0.5316 0.24023 1.000
Cu3     Cu   0.08722 0.55044 0.30608 1.000
Cu4     Cu   0.42741 0.90111 0.79489 1.000
Cu5     Cu   0.6362 0.28651 0.71747 1.000
Cu6     Cu   0.87734 0.14908 0.22903 1.000
Cu7     Cu   0.60465 0.94748 0.22832 1.000
Cu8     Cu   0.87017 0.61319 0.7528 1.000
O9      O    0.25052 0.30242 0.53862 1.000
O10     O    0.00743 0.83329 0.02911 1.000
O11     O    0.74293 0.48053 0.41112 1.000
O12     O    0.51731 0.32702 0.07959 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13999 0.0352 0.71629 1.000
Cu2     Cu   0.3521 0.53155 0.2407 1.000
Cu3     Cu   0.0877 0.54898 0.3065 1.000
Cu4     Cu   0.42784 0.90198 0.7944 1.000
Cu5     Cu   0.63636 0.28664 0.7172 1.000
Cu6     Cu   0.87718 0.15008 0.2291 1.000
Cu7     Cu   0.60416 0.94611 0.22772 1.000
Cu8     Cu   0.87011 0.61251 0.75316 1.000
O9      O    0.25107 0.30336 0.53584 1.000
O10     O    0.00768 0.83118 0.0318 1.000
O11     O    0.74209 0.48065 0.41219 1.000
O12     O    0.5173 0.33301 0.07942 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13909 0.03545 0.7162 1.000
Cu2     Cu   0.35266 0.53153 0.24114 1.000
Cu3     Cu   0.08819 0.5475 0.30696 1.000
Cu4     Cu   0.42825 0.90285 0.7939 1.000
Cu5     Cu   0.6365 0.28678 0.71696 1.000
Cu6     Cu   0.87702 0.15108 0.22917 1.000
Cu7     Cu   0.60366 0.94471 0.22715 1.000
Cu8     Cu   0.87005 0.61185 0.75352 1.000
O9      O    0.25164 0.30452 0.53294 1.000
O10     O    0.00788 0.82917 0.03435 1.000
O11     O    0.74139 0.48082 0.41323 1.000
O12     O    0.51732 0.3388 0.07907 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13814 0.03565 0.71617 1.000
Cu2     Cu   0.35323 0.53157 0.24158 1.000
Cu3     Cu   0.08868 0.54599 0.30744 1.000
Cu4     Cu   0.42866 0.90373 0.79337 1.000
Cu5     Cu   0.63663 0.28692 0.71675 1.000
Cu6     Cu   0.87686 0.15209 0.22924 1.000
Cu7     Cu   0.60316 0.94327 0.22659 1.000
Cu8     Cu   0.86999 0.61121 0.75387 1.000
O9      O    0.2522 0.30585 0.52997 1.000
O10     O    0.00804 0.82728 0.03677 1.000
O11     O    0.74082 0.48106 0.41423 1.000
O12     O    0.51738 0.34438 0.07854 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13717 0.0358 0.7162 1.000
Cu2     Cu   0.35383 0.53165 0.242 1.000
Cu3     Cu   0.08918 0.54445 0.30797 1.000
Cu4     Cu   0.42906 0.90461 0.79283 1.000
Cu5     Cu   0.63674 0.28707 0.71658 1.000
Cu6     Cu   0.87669 0.15311 0.22931 1.000
Cu7     Cu   0.60266 0.9418 0.22605 1.000
Cu8     Cu   0.86995 0.61059 0.75422 1.000
O9      O    0.25274 0.3073 0.52696 1.000
O10     O    0.00813 0.82552 0.03903 1.000
O11     O    0.7404 0.48137 0.41517 1.000
O12     O    0.5175 0.34974 0.07782 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13616 0.03591 0.71628 1.000
Cu2     Cu   0.35443 0.53179 0.24241 1.000
Cu3     Cu   0.08969 0.54289 0.30853 1.000
Cu4     Cu   0.42945 0.90549 0.79227 1.000
Cu5     Cu   0.63683 0.28722 0.71644 1.000
Cu6     Cu   0.87653 0.15414 0.22937 1.000
Cu7     Cu   0.60215 0.9403 0.22552 1.000
Cu8     Cu   0.86991 0.60998 0.75457 1.000
O9      O    0.25323 0.30883 0.52396 1.000
O10     O    0.00817 0.8239 0.04113 1.000
O11     O    0.74013 0.48175 0.41605 1.000
O12     O    0.51769 0.35489 0.07688 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13512 0.03599 0.71641 1.000
Cu2     Cu   0.35506 0.532 0.2428 1.000
Cu3     Cu   0.09021 0.54128 0.30914 1.000
Cu4     Cu   0.42984 0.90638 0.79168 1.000
Cu5     Cu   0.63691 0.28737 0.71634 1.000
Cu6     Cu   0.87636 0.15517 0.22944 1.000
Cu7     Cu   0.60163 0.93875 0.225 1.000
Cu8     Cu   0.86989 0.60939 0.75492 1.000
O9      O    0.25366 0.31037 0.521 1.000
O10     O    0.00814 0.82242 0.04308 1.000
O11     O    0.74 0.48221 0.41687 1.000
O12     O    0.51796 0.35982 0.07572 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13406 0.03605 0.71659 1.000
Cu2     Cu   0.35571 0.53228 0.24318 1.000
Cu3     Cu   0.09075 0.53963 0.30978 1.000
Cu4     Cu   0.43022 0.90728 0.79107 1.000
Cu5     Cu   0.63697 0.28752 0.71628 1.000
Cu6     Cu   0.87618 0.15622 0.2295 1.000
Cu7     Cu   0.60111 0.93717 0.22449 1.000
Cu8     Cu   0.86987 0.60882 0.75527 1.000
O9      O    0.254 0.31189 0.51814 1.000
O10     O    0.00805 0.82108 0.04485 1.000
O11     O    0.74003 0.48276 0.41761 1.000
O12     O    0.51834 0.36454 0.07433 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13296 0.03608 0.71681 1.000
Cu2     Cu   0.35637 0.53264 0.24353 1.000
Cu3     Cu   0.0913 0.53795 0.31047 1.000
Cu4     Cu   0.43059 0.90819 0.79044 1.000
Cu5     Cu   0.63701 0.28766 0.71626 1.000
Cu6     Cu   0.876 0.15728 0.22957 1.000
Cu7     Cu   0.60058 0.93554 0.224 1.000
Cu8     Cu   0.86986 0.60827 0.75562 1.000
O9      O    0.25425 0.31333 0.5154 1.000
O10     O    0.00789 0.8199 0.04646 1.000
O11     O    0.74022 0.48338 0.41826 1.000
O12     O    0.51882 0.36907 0.07269 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13183 0.0361 0.71708 1.000
Cu2     Cu   0.35706 0.53308 0.24387 1.000
Cu3     Cu   0.09186 0.53621 0.3112 1.000
Cu4     Cu   0.43096 0.90911 0.78977 1.000
Cu5     Cu   0.63703 0.28781 0.71628 1.000
Cu6     Cu   0.87581 0.15835 0.22963 1.000
Cu7     Cu   0.60004 0.93387 0.22351 1.000
Cu8     Cu   0.86987 0.60773 0.75599 1.000
O9      O    0.25439 0.31465 0.51283 1.000
O10     O    0.00766 0.81887 0.04791 1.000
O11     O    0.74056 0.48409 0.41883 1.000
O12     O    0.51942 0.3734 0.0708 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.13067 0.0361 0.71738 1.000
Cu2     Cu   0.35778 0.53361 0.24418 1.000
Cu3     Cu   0.09244 0.53443 0.31196 1.000
Cu4     Cu   0.43132 0.91004 0.78906 1.000
Cu5     Cu   0.63703 0.28795 0.71634 1.000
Cu6     Cu   0.87562 0.15944 0.22969 1.000
Cu7     Cu   0.59949 0.93215 0.22303 1.000
Cu8     Cu   0.86988 0.60721 0.75636 1.000
O9      O    0.25439 0.31582 0.51045 1.000
O10     O    0.00735 0.818 0.04919 1.000
O11     O    0.74107 0.48488 0.4193 1.000
O12     O    0.52014 0.37757 0.06865 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12948 0.0361 0.71772 1.000
Cu2     Cu   0.35852 0.53423 0.24447 1.000
Cu3     Cu   0.09303 0.53261 0.31277 1.000
Cu4     Cu   0.43168 0.91099 0.78833 1.000
Cu5     Cu   0.63701 0.28808 0.71643 1.000
Cu6     Cu   0.87542 0.16054 0.22976 1.000
Cu7     Cu   0.59893 0.93038 0.22256 1.000
Cu8     Cu   0.86991 0.6067 0.75674 1.000
O9      O    0.25427 0.3168 0.50831 1.000
O10     O    0.00697 0.81728 0.0503 1.000
O11     O    0.74174 0.48575 0.41968 1.000
O12     O    0.52098 0.38158 0.06625 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12825 0.0361 0.7181 1.000
Cu2     Cu   0.3593 0.53496 0.24473 1.000
Cu3     Cu   0.09363 0.53074 0.31362 1.000
Cu4     Cu   0.43203 0.91196 0.78755 1.000
Cu5     Cu   0.63698 0.28821 0.71655 1.000
Cu6     Cu   0.87521 0.16167 0.22982 1.000
Cu7     Cu   0.59835 0.92855 0.22209 1.000
Cu8     Cu   0.86995 0.6062 0.75714 1.000
O9      O    0.254 0.31755 0.50643 1.000
O10     O    0.00651 0.81672 0.05125 1.000
O11     O    0.74256 0.4867 0.41997 1.000
O12     O    0.52195 0.38545 0.06358 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12698 0.03609 0.71852 1.000
Cu2     Cu   0.36011 0.53578 0.24497 1.000
Cu3     Cu   0.09425 0.52882 0.3145 1.000
Cu4     Cu   0.43238 0.91295 0.78673 1.000
Cu5     Cu   0.63693 0.28834 0.7167 1.000
Cu6     Cu   0.87499 0.1628 0.22989 1.000
Cu7     Cu   0.59776 0.92666 0.22164 1.000
Cu8     Cu   0.87001 0.60573 0.75755 1.000
O9      O    0.25359 0.31804 0.50483 1.000
O10     O    0.00597 0.81631 0.05205 1.000
O11     O    0.74355 0.48772 0.42017 1.000
O12     O    0.52305 0.38921 0.06066 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12568 0.03607 0.71897 1.000
Cu2     Cu   0.36096 0.5367 0.24519 1.000
Cu3     Cu   0.09487 0.52687 0.31541 1.000
Cu4     Cu   0.43272 0.91395 0.78587 1.000
Cu5     Cu   0.63687 0.28846 0.71687 1.000
Cu6     Cu   0.87477 0.16396 0.22996 1.000
Cu7     Cu   0.59717 0.9247 0.22119 1.000
Cu8     Cu   0.87008 0.60526 0.75798 1.000
O9      O    0.25305 0.31826 0.50353 1.000
O10     O    0.00536 0.81604 0.05271 1.000
O11     O    0.74468 0.4888 0.42029 1.000
O12     O    0.52426 0.39286 0.05751 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12434 0.03606 0.71946 1.000
Cu2     Cu   0.36184 0.53772 0.24537 1.000
Cu3     Cu   0.0955 0.52488 0.31634 1.000
Cu4     Cu   0.43305 0.91497 0.78497 1.000
Cu5     Cu   0.6368 0.28858 0.71704 1.000
Cu6     Cu   0.87454 0.16513 0.23002 1.000
Cu7     Cu   0.59656 0.92269 0.22075 1.000
Cu8     Cu   0.87017 0.60482 0.75843 1.000
O9      O    0.25237 0.31817 0.50255 1.000
O10     O    0.00467 0.81592 0.05322 1.000
O11     O    0.74597 0.48994 0.42031 1.000
O12     O    0.52557 0.39643 0.05415 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12297 0.03604 0.72 1.000
Cu2     Cu   0.36276 0.53883 0.24554 1.000
Cu3     Cu   0.09613 0.52287 0.31729 1.000
Cu4     Cu   0.43338 0.916 0.78401 1.000
Cu5     Cu   0.63673 0.28869 0.71722 1.000
Cu6     Cu   0.8743 0.16632 0.23008 1.000
Cu7     Cu   0.59594 0.92061 0.22032 1.000
Cu8     Cu   0.87028 0.6044 0.7589 1.000
O9      O    0.25157 0.31776 0.50189 1.000
O10     O    0.00392 0.81594 0.0536 1.000
O11     O    0.7474 0.49113 0.42027 1.000
O12     O    0.52697 0.39995 0.05062 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12156 0.03603 0.72056 1.000
Cu2     Cu   0.36372 0.54003 0.24568 1.000
Cu3     Cu   0.09676 0.52084 0.31826 1.000
Cu4     Cu   0.4337 0.91705 0.78301 1.000
Cu5     Cu   0.63664 0.28879 0.71739 1.000
Cu6     Cu   0.87405 0.16751 0.23014 1.000
Cu7     Cu   0.59531 0.91847 0.2199 1.000
Cu8     Cu   0.8704 0.60399 0.75939 1.000
O9      O    0.25068 0.31703 0.50156 1.000
O10     O    0.00309 0.81608 0.05386 1.000
O11     O    0.74896 0.49235 0.42014 1.000
O12     O    0.52844 0.40344 0.04696 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.12013 0.03601 0.72116 1.000
Cu2     Cu   0.36472 0.5413 0.24581 1.000
Cu3     Cu   0.09737 0.51881 0.31922 1.000
Cu4     Cu   0.43401 0.91811 0.78197 1.000
Cu5     Cu   0.63656 0.28888 0.71753 1.000
Cu6     Cu   0.8738 0.16871 0.2302 1.000
Cu7     Cu   0.59467 0.91628 0.2195 1.000
Cu8     Cu   0.87055 0.60361 0.7599 1.000
O9      O    0.24971 0.31596 0.50157 1.000
O10     O    0.00221 0.81635 0.05401 1.000
O11     O    0.75064 0.49358 0.41995 1.000
O12     O    0.52996 0.40692 0.04321 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.11867 0.036 0.7218 1.000
Cu2     Cu   0.36574 0.54265 0.24592 1.000
Cu3     Cu   0.09798 0.5168 0.32017 1.000
Cu4     Cu   0.43431 0.91918 0.78088 1.000
Cu5     Cu   0.63648 0.28897 0.71763 1.000
Cu6     Cu   0.87354 0.16991 0.23026 1.000
Cu7     Cu   0.59404 0.91404 0.21911 1.000
Cu8     Cu   0.87071 0.60326 0.76042 1.000
O9      O    0.24869 0.31457 0.5019 1.000
O10     O    0.00127 0.81674 0.05406 1.000
O11     O    0.75242 0.49483 0.4197 1.000
O12     O    0.53149 0.41041 0.03945 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.11719 0.03598 0.72246 1.000
Cu2     Cu   0.36679 0.54404 0.24603 1.000
Cu3     Cu   0.09857 0.51482 0.32111 1.000
Cu4     Cu   0.43459 0.92025 0.77975 1.000
Cu5     Cu   0.63641 0.28903 0.71769 1.000
Cu6     Cu   0.87327 0.1711 0.23031 1.000
Cu7     Cu   0.5934 0.91176 0.21873 1.000
Cu8     Cu   0.87089 0.60294 0.76097 1.000
O9      O    0.24765 0.31284 0.50254 1.000
O10     O    0.0003 0.81722 0.05402 1.000
O11     O    0.75429 0.49606 0.41939 1.000
O12     O    0.53302 0.41393 0.03575 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1157 0.03597 0.72316 1.000
Cu2     Cu   0.36786 0.54547 0.24613 1.000
Cu3     Cu   0.09912 0.51288 0.32201 1.000
Cu4     Cu   0.43486 0.92132 0.77858 1.000
Cu5     Cu   0.63636 0.28908 0.71768 1.000
Cu6     Cu   0.87301 0.17227 0.23036 1.000
Cu7     Cu   0.59277 0.90945 0.21838 1.000
Cu8     Cu   0.8711 0.60264 0.76154 1.000
O9      O    0.24662 0.3108 0.50349 1.000
O10     O    0.99929 0.81781 0.05391 1.000
O11     O    0.75621 0.49726 0.41904 1.000
O12     O    0.53451 0.41751 0.03216 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1142 0.03595 0.72389 1.000
Cu2     Cu   0.36894 0.54692 0.24622 1.000
Cu3     Cu   0.09965 0.511 0.32287 1.000
Cu4     Cu   0.43511 0.92237 0.77738 1.000
Cu5     Cu   0.63632 0.28911 0.71759 1.000
Cu6     Cu   0.87274 0.17342 0.2304 1.000
Cu7     Cu   0.59215 0.90713 0.21805 1.000
Cu8     Cu   0.87132 0.60238 0.76212 1.000
O9      O    0.24563 0.30845 0.50472 1.000
O10     O    0.99826 0.81847 0.05375 1.000
O11     O    0.75818 0.49843 0.41864 1.000
O12     O    0.53593 0.42117 0.02876 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.1127 0.03593 0.72464 1.000
Cu2     Cu   0.37002 0.54838 0.24632 1.000
Cu3     Cu   0.10014 0.5092 0.32369 1.000
Cu4     Cu   0.43534 0.92342 0.77615 1.000
Cu5     Cu   0.63631 0.28911 0.71741 1.000
Cu6     Cu   0.87247 0.17454 0.23043 1.000
Cu7     Cu   0.59154 0.9048 0.21774 1.000
Cu8     Cu   0.87156 0.60215 0.76272 1.000
O9      O    0.24472 0.30582 0.50621 1.000
O10     O    0.99721 0.81921 0.05354 1.000
O11     O    0.76016 0.49954 0.41821 1.000
O12     O    0.53727 0.42493 0.02562 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.11122 0.03591 0.72541 1.000
Cu2     Cu   0.3711 0.54984 0.24643 1.000
Cu3     Cu   0.10058 0.5075 0.32444 1.000
Cu4     Cu   0.43556 0.92444 0.7749 1.000
Cu5     Cu   0.63632 0.28908 0.71713 1.000
Cu6     Cu   0.8722 0.17561 0.23046 1.000
Cu7     Cu   0.59095 0.90248 0.21745 1.000
Cu8     Cu   0.87182 0.60196 0.76333 1.000
O9      O    0.24389 0.30294 0.50795 1.000
O10     O    0.99617 0.82002 0.05331 1.000
O11     O    0.76214 0.5006 0.41777 1.000
O12     O    0.53849 0.42881 0.02278 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10975 0.03589 0.7262 1.000
Cu2     Cu   0.37217 0.55127 0.24655 1.000
Cu3     Cu   0.10099 0.50588 0.32513 1.000
Cu4     Cu   0.43575 0.92544 0.77363 1.000
Cu5     Cu   0.63637 0.28902 0.71674 1.000
Cu6     Cu   0.87193 0.17664 0.23048 1.000
Cu7     Cu   0.59038 0.90017 0.21719 1.000
Cu8     Cu   0.87209 0.60181 0.76396 1.000
O9      O    0.24318 0.29982 0.50989 1.000
O10     O    0.99514 0.82088 0.05306 1.000
O11     O    0.76409 0.50158 0.4173 1.000
O12     O    0.53958 0.43281 0.02029 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10829 0.03586 0.727 1.000
Cu2     Cu   0.37322 0.55268 0.24668 1.000
Cu3     Cu   0.10135 0.50438 0.32575 1.000
Cu4     Cu   0.43591 0.92641 0.77235 1.000
Cu5     Cu   0.63644 0.28892 0.71624 1.000
Cu6     Cu   0.87167 0.17762 0.23048 1.000
Cu7     Cu   0.58984 0.89789 0.21696 1.000
Cu8     Cu   0.87238 0.60168 0.76459 1.000
O9      O    0.2426 0.29651 0.51201 1.000
O10     O    0.99412 0.82179 0.05281 1.000
O11     O    0.76601 0.5025 0.41682 1.000
O12     O    0.54053 0.43697 0.01818 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10686 0.03583 0.72782 1.000
Cu2     Cu   0.37425 0.55405 0.24682 1.000
Cu3     Cu   0.10166 0.50299 0.32631 1.000
Cu4     Cu   0.43606 0.92736 0.77106 1.000
Cu5     Cu   0.63655 0.28879 0.71564 1.000
Cu6     Cu   0.87142 0.17853 0.23047 1.000
Cu7     Cu   0.58932 0.89564 0.21675 1.000
Cu8     Cu   0.87268 0.6016 0.76522 1.000
O9      O    0.24215 0.29303 0.51429 1.000
O10     O    0.99313 0.82274 0.05259 1.000
O11     O    0.76786 0.50334 0.41634 1.000
O12     O    0.54134 0.44127 0.01644 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10546 0.03579 0.72865 1.000
Cu2     Cu   0.37524 0.55538 0.24699 1.000
Cu3     Cu   0.10194 0.50171 0.3268 1.000
Cu4     Cu   0.43618 0.92827 0.76976 1.000
Cu5     Cu   0.63669 0.28861 0.71492 1.000
Cu6     Cu   0.87117 0.17939 0.23045 1.000
Cu7     Cu   0.58883 0.89344 0.21657 1.000
Cu8     Cu   0.87299 0.60155 0.76586 1.000
O9      O    0.24184 0.28941 0.51669 1.000
O10     O    0.99218 0.82372 0.05239 1.000
O11     O    0.76964 0.50412 0.41587 1.000
O12     O    0.542 0.44572 0.01509 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10409 0.03575 0.72949 1.000
Cu2     Cu   0.3762 0.55665 0.24718 1.000
Cu3     Cu   0.10217 0.50055 0.32722 1.000
Cu4     Cu   0.43628 0.92914 0.76846 1.000
Cu5     Cu   0.63686 0.2884 0.7141 1.000
Cu6     Cu   0.87093 0.18018 0.23041 1.000
Cu7     Cu   0.58837 0.89129 0.21641 1.000
Cu8     Cu   0.87332 0.60153 0.7665 1.000
O9      O    0.24167 0.28569 0.51918 1.000
O10     O    0.99126 0.82473 0.05223 1.000
O11     O    0.77134 0.50483 0.41541 1.000
O12     O    0.54253 0.45032 0.01409 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10275 0.0357 0.73033 1.000
Cu2     Cu   0.37711 0.55787 0.24739 1.000
Cu3     Cu   0.10236 0.49949 0.32758 1.000
Cu4     Cu   0.43635 0.92998 0.76716 1.000
Cu5     Cu   0.63706 0.28815 0.71319 1.000
Cu6     Cu   0.8707 0.18089 0.23036 1.000
Cu7     Cu   0.58795 0.8892 0.21628 1.000
Cu8     Cu   0.87365 0.60154 0.76715 1.000
O9      O    0.24164 0.2819 0.52174 1.000
O10     O    0.99039 0.82577 0.05212 1.000
O11     O    0.77295 0.50549 0.41497 1.000
O12     O    0.54294 0.45506 0.01341 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10144 0.03565 0.73119 1.000
Cu2     Cu   0.37799 0.55903 0.24763 1.000
Cu3     Cu   0.10253 0.49853 0.32788 1.000
Cu4     Cu   0.43641 0.93079 0.76586 1.000
Cu5     Cu   0.63728 0.28787 0.7122 1.000
Cu6     Cu   0.87048 0.18154 0.23029 1.000
Cu7     Cu   0.58756 0.88716 0.21617 1.000
Cu8     Cu   0.87399 0.60158 0.76779 1.000
O9      O    0.24174 0.27807 0.52433 1.000
O10     O    0.98956 0.82683 0.05207 1.000
O11     O    0.77445 0.50609 0.41456 1.000
O12     O    0.54325 0.45992 0.013 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.10016 0.03559 0.73205 1.000
Cu2     Cu   0.37881 0.56012 0.2479 1.000
Cu3     Cu   0.10266 0.49768 0.32812 1.000
Cu4     Cu   0.43643 0.93157 0.76456 1.000
Cu5     Cu   0.63753 0.28756 0.71113 1.000
Cu6     Cu   0.87027 0.18211 0.2302 1.000
Cu7     Cu   0.5872 0.88518 0.21609 1.000
Cu8     Cu   0.87434 0.60165 0.76843 1.000
O9      O    0.24195 0.27422 0.52693 1.000
O10     O    0.98878 0.8279 0.0521 1.000
O11     O    0.77584 0.50664 0.41418 1.000
O12     O    0.54346 0.46488 0.01283 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09891 0.03552 0.73291 1.000
Cu2     Cu   0.37958 0.56115 0.24821 1.000
Cu3     Cu   0.10277 0.49691 0.32832 1.000
Cu4     Cu   0.43644 0.93231 0.76327 1.000
Cu5     Cu   0.6378 0.28723 0.70999 1.000
Cu6     Cu   0.87007 0.18261 0.23009 1.000
Cu7     Cu   0.58688 0.88327 0.21603 1.000
Cu8     Cu   0.87469 0.60174 0.76906 1.000
O9      O    0.24228 0.27038 0.52951 1.000
O10     O    0.98806 0.82899 0.0522 1.000
O11     O    0.77713 0.50716 0.41385 1.000
O12     O    0.54359 0.46994 0.01282 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0977 0.03545 0.73379 1.000
Cu2     Cu   0.38031 0.56212 0.24855 1.000
Cu3     Cu   0.10286 0.49623 0.32847 1.000
Cu4     Cu   0.43642 0.93303 0.76197 1.000
Cu5     Cu   0.63808 0.28687 0.7088 1.000
Cu6     Cu   0.86988 0.18303 0.22997 1.000
Cu7     Cu   0.5866 0.88142 0.21599 1.000
Cu8     Cu   0.87505 0.60186 0.7697 1.000
O9      O    0.24272 0.26658 0.53207 1.000
O10     O    0.98737 0.83009 0.05239 1.000
O11     O    0.7783 0.50765 0.41357 1.000
O12     O    0.54368 0.47506 0.01293 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09651 0.03538 0.73466 1.000
Cu2     Cu   0.38097 0.56303 0.24893 1.000
Cu3     Cu   0.10292 0.49562 0.32859 1.000
Cu4     Cu   0.43639 0.93371 0.76067 1.000
Cu5     Cu   0.63839 0.2865 0.70757 1.000
Cu6     Cu   0.86969 0.18338 0.22983 1.000
Cu7     Cu   0.58636 0.87965 0.21598 1.000
Cu8     Cu   0.87541 0.602 0.77032 1.000
O9      O    0.24325 0.26282 0.53457 1.000
O10     O    0.98674 0.8312 0.05268 1.000
O11     O    0.77936 0.50812 0.41334 1.000
O12     O    0.54373 0.48022 0.0131 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09535 0.0353 0.73554 1.000
Cu2     Cu   0.38157 0.56386 0.24936 1.000
Cu3     Cu   0.10298 0.49508 0.32868 1.000
Cu4     Cu   0.43633 0.93437 0.75937 1.000
Cu5     Cu   0.6387 0.28612 0.70629 1.000
Cu6     Cu   0.86952 0.18366 0.22966 1.000
Cu7     Cu   0.58615 0.87794 0.21599 1.000
Cu8     Cu   0.87578 0.60216 0.77095 1.000
O9      O    0.24386 0.25912 0.53701 1.000
O10     O    0.98616 0.83232 0.05306 1.000
O11     O    0.78031 0.50858 0.41317 1.000
O12     O    0.54376 0.48541 0.01328 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09421 0.03522 0.73643 1.000
Cu2     Cu   0.38212 0.56463 0.24983 1.000
Cu3     Cu   0.10302 0.49461 0.32874 1.000
Cu4     Cu   0.43625 0.935 0.75806 1.000
Cu5     Cu   0.63903 0.28572 0.70498 1.000
Cu6     Cu   0.86935 0.18386 0.22948 1.000
Cu7     Cu   0.58599 0.87631 0.21603 1.000
Cu8     Cu   0.87615 0.60233 0.77156 1.000
O9      O    0.24456 0.25549 0.53938 1.000
O10     O    0.98562 0.83345 0.05356 1.000
O11     O    0.78115 0.50902 0.41306 1.000
O12     O    0.54378 0.49061 0.01341 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0931 0.03514 0.73732 1.000
Cu2     Cu   0.3826 0.56534 0.25036 1.000
Cu3     Cu   0.10306 0.49419 0.32877 1.000
Cu4     Cu   0.43614 0.93561 0.75675 1.000
Cu5     Cu   0.63937 0.28532 0.70365 1.000
Cu6     Cu   0.8692 0.184 0.22928 1.000
Cu7     Cu   0.58586 0.87476 0.21609 1.000
Cu8     Cu   0.87653 0.60253 0.77217 1.000
O9      O    0.24533 0.25194 0.54167 1.000
O10     O    0.98512 0.83457 0.05417 1.000
O11     O    0.78188 0.50946 0.41303 1.000
O12     O    0.54382 0.49579 0.01344 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09202 0.03505 0.73822 1.000
Cu2     Cu   0.38302 0.56598 0.25094 1.000
Cu3     Cu   0.10308 0.49382 0.32879 1.000
Cu4     Cu   0.43602 0.93621 0.75543 1.000
Cu5     Cu   0.63971 0.28491 0.70228 1.000
Cu6     Cu   0.86905 0.18406 0.22905 1.000
Cu7     Cu   0.58578 0.87329 0.21618 1.000
Cu8     Cu   0.87692 0.60274 0.77278 1.000
O9      O    0.24616 0.24847 0.54386 1.000
O10     O    0.98467 0.8357 0.0549 1.000
O11     O    0.7825 0.50991 0.41306 1.000
O12     O    0.54388 0.50094 0.01333 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09095 0.03498 0.73912 1.000
Cu2     Cu   0.38338 0.56656 0.25158 1.000
Cu3     Cu   0.10311 0.4935 0.3288 1.000
Cu4     Cu   0.43587 0.93678 0.75409 1.000
Cu5     Cu   0.64007 0.2845 0.7009 1.000
Cu6     Cu   0.86891 0.18406 0.22881 1.000
Cu7     Cu   0.58574 0.8719 0.21631 1.000
Cu8     Cu   0.8773 0.60297 0.77338 1.000
O9      O    0.24706 0.24509 0.54597 1.000
O10     O    0.98425 0.83683 0.05575 1.000
O11     O    0.78302 0.51035 0.41317 1.000
O12     O    0.54396 0.50604 0.01302 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0899 0.0349 0.74002 1.000
Cu2     Cu   0.38367 0.56707 0.25228 1.000
Cu3     Cu   0.10313 0.49322 0.32879 1.000
Cu4     Cu   0.4357 0.93734 0.75274 1.000
Cu5     Cu   0.64043 0.28409 0.6995 1.000
Cu6     Cu   0.86877 0.18399 0.22855 1.000
Cu7     Cu   0.58574 0.8706 0.21646 1.000
Cu8     Cu   0.8777 0.60322 0.77397 1.000
O9      O    0.24801 0.24177 0.54799 1.000
O10     O    0.98387 0.83795 0.05673 1.000
O11     O    0.78344 0.5108 0.41335 1.000
O12     O    0.54408 0.51107 0.01247 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08886 0.03483 0.74094 1.000
Cu2     Cu   0.3839 0.56751 0.25305 1.000
Cu3     Cu   0.10315 0.49297 0.32877 1.000
Cu4     Cu   0.43551 0.93788 0.75137 1.000
Cu5     Cu   0.6408 0.28367 0.69807 1.000
Cu6     Cu   0.86864 0.18386 0.22827 1.000
Cu7     Cu   0.58579 0.86939 0.21666 1.000
Cu8     Cu   0.8781 0.60348 0.77457 1.000
O9      O    0.24902 0.23854 0.54992 1.000
O10     O    0.98353 0.83906 0.05784 1.000
O11     O    0.78376 0.51125 0.41361 1.000
O12     O    0.54423 0.51602 0.01166 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08784 0.03477 0.74186 1.000
Cu2     Cu   0.38407 0.56789 0.25388 1.000
Cu3     Cu   0.10317 0.49276 0.32875 1.000
Cu4     Cu   0.43529 0.93842 0.74998 1.000
Cu5     Cu   0.64118 0.28325 0.69662 1.000
Cu6     Cu   0.86851 0.18367 0.22797 1.000
Cu7     Cu   0.58589 0.86828 0.2169 1.000
Cu8     Cu   0.87851 0.60375 0.77516 1.000
O9      O    0.25007 0.23537 0.55176 1.000
O10     O    0.98322 0.84015 0.05909 1.000
O11     O    0.78399 0.51172 0.41394 1.000
O12     O    0.54441 0.52086 0.01053 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08683 0.03472 0.74279 1.000
Cu2     Cu   0.38417 0.56819 0.25479 1.000
Cu3     Cu   0.10319 0.49257 0.32872 1.000
Cu4     Cu   0.43505 0.93895 0.74856 1.000
Cu5     Cu   0.64157 0.28282 0.69514 1.000
Cu6     Cu   0.86839 0.18342 0.22765 1.000
Cu7     Cu   0.58604 0.86727 0.21718 1.000
Cu8     Cu   0.87893 0.60404 0.77576 1.000
O9      O    0.25117 0.23227 0.55352 1.000
O10     O    0.98294 0.84122 0.06049 1.000
O11     O    0.78412 0.51218 0.41436 1.000
O12     O    0.54462 0.52559 0.00905 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08583 0.03468 0.74373 1.000
Cu2     Cu   0.38421 0.56843 0.25577 1.000
Cu3     Cu   0.10322 0.4924 0.32869 1.000
Cu4     Cu   0.43479 0.93947 0.7471 1.000
Cu5     Cu   0.64197 0.2824 0.69363 1.000
Cu6     Cu   0.86827 0.18311 0.22731 1.000
Cu7     Cu   0.58624 0.86638 0.21753 1.000
Cu8     Cu   0.87936 0.60435 0.77635 1.000
O9      O    0.25231 0.22922 0.5552 1.000
O10     O    0.98268 0.84227 0.06205 1.000
O11     O    0.78417 0.51264 0.41484 1.000
O12     O    0.54485 0.53019 0.00718 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08483 0.03465 0.74467 1.000
Cu2     Cu   0.38419 0.5686 0.25683 1.000
Cu3     Cu   0.10325 0.49226 0.32866 1.000
Cu4     Cu   0.4345 0.93999 0.74561 1.000
Cu5     Cu   0.64238 0.28196 0.69209 1.000
Cu6     Cu   0.86814 0.18274 0.22696 1.000
Cu7     Cu   0.5865 0.8656 0.21793 1.000
Cu8     Cu   0.8798 0.60468 0.77695 1.000
O9      O    0.2535 0.22622 0.5568 1.000
O10     O    0.98246 0.84328 0.06375 1.000
O11     O    0.78413 0.5131 0.41541 1.000
O12     O    0.5451 0.53465 0.0049 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08385 0.03464 0.74563 1.000
Cu2     Cu   0.38411 0.56869 0.25796 1.000
Cu3     Cu   0.10328 0.49214 0.32864 1.000
Cu4     Cu   0.43418 0.9405 0.74408 1.000
Cu5     Cu   0.6428 0.28152 0.69052 1.000
Cu6     Cu   0.86802 0.18233 0.2266 1.000
Cu7     Cu   0.58681 0.86494 0.2184 1.000
Cu8     Cu   0.88025 0.60502 0.77756 1.000
O9      O    0.25472 0.22326 0.55833 1.000
O10     O    0.98227 0.84424 0.06561 1.000
O11     O    0.78401 0.51356 0.41605 1.000
O12     O    0.54534 0.53896 0.00217 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08287 0.03465 0.74659 1.000
Cu2     Cu   0.38397 0.56871 0.25918 1.000
Cu3     Cu   0.10332 0.49204 0.32862 1.000
Cu4     Cu   0.43384 0.94101 0.74251 1.000
Cu5     Cu   0.64323 0.28108 0.6889 1.000
Cu6     Cu   0.86789 0.18186 0.22622 1.000
Cu7     Cu   0.58718 0.86441 0.21894 1.000
Cu8     Cu   0.88072 0.60537 0.77817 1.000
O9      O    0.25598 0.22034 0.55978 1.000
O10     O    0.9821 0.84515 0.06764 1.000
O11     O    0.7838 0.51401 0.41676 1.000
O12     O    0.54557 0.54312 0.99897 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08189 0.03468 0.74757 1.000
Cu2     Cu   0.38378 0.56865 0.26047 1.000
Cu3     Cu   0.10336 0.49195 0.3286 1.000
Cu4     Cu   0.43347 0.94152 0.74089 1.000
Cu5     Cu   0.64368 0.28062 0.68725 1.000
Cu6     Cu   0.86776 0.18135 0.22583 1.000
Cu7     Cu   0.58761 0.86402 0.21957 1.000
Cu8     Cu   0.8812 0.60575 0.77879 1.000
O9      O    0.25728 0.21744 0.56117 1.000
O10     O    0.98196 0.84599 0.06983 1.000
O11     O    0.78352 0.51444 0.41753 1.000
O12     O    0.54576 0.54711 0.99528 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08092 0.03473 0.74855 1.000
Cu2     Cu   0.38353 0.56851 0.26184 1.000
Cu3     Cu   0.10341 0.49188 0.32858 1.000
Cu4     Cu   0.43307 0.94203 0.73923 1.000
Cu5     Cu   0.64413 0.28015 0.68555 1.000
Cu6     Cu   0.86762 0.18079 0.22543 1.000
Cu7     Cu   0.58811 0.86375 0.22028 1.000
Cu8     Cu   0.88169 0.60615 0.77942 1.000
O9      O    0.25861 0.21458 0.5625 1.000
O10     O    0.98185 0.84676 0.07218 1.000
O11     O    0.78316 0.51486 0.41836 1.000
O12     O    0.54592 0.55096 0.99108 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07995 0.03481 0.74954 1.000
Cu2     Cu   0.38324 0.56829 0.26329 1.000
Cu3     Cu   0.10346 0.49182 0.32858 1.000
Cu4     Cu   0.43264 0.94254 0.73751 1.000
Cu5     Cu   0.6446 0.27966 0.68381 1.000
Cu6     Cu   0.86748 0.18019 0.22503 1.000
Cu7     Cu   0.58867 0.86363 0.22108 1.000
Cu8     Cu   0.88221 0.60656 0.78007 1.000
O9      O    0.25996 0.21174 0.56375 1.000
O10     O    0.98178 0.84743 0.0747 1.000
O11     O    0.78273 0.51526 0.41925 1.000
O12     O    0.54601 0.55465 0.98636 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07899 0.03492 0.75055 1.000
Cu2     Cu   0.3829 0.56799 0.26481 1.000
Cu3     Cu   0.10352 0.49177 0.32858 1.000
Cu4     Cu   0.43218 0.94304 0.73574 1.000
Cu5     Cu   0.64508 0.27916 0.68202 1.000
Cu6     Cu   0.86733 0.17956 0.22462 1.000
Cu7     Cu   0.5893 0.86364 0.22197 1.000
Cu8     Cu   0.88274 0.60699 0.78072 1.000
O9      O    0.26133 0.20894 0.56494 1.000
O10     O    0.98173 0.848 0.07737 1.000
O11     O    0.78223 0.51563 0.42019 1.000
O12     O    0.54604 0.55822 0.98113 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07803 0.03506 0.75156 1.000
Cu2     Cu   0.38252 0.56761 0.2664 1.000
Cu3     Cu   0.10359 0.49174 0.32859 1.000
Cu4     Cu   0.43169 0.94354 0.73393 1.000
Cu5     Cu   0.64557 0.27864 0.68019 1.000
Cu6     Cu   0.86716 0.1789 0.22422 1.000
Cu7     Cu   0.58999 0.86378 0.22296 1.000
Cu8     Cu   0.88329 0.60745 0.78138 1.000
O9      O    0.26272 0.20618 0.56605 1.000
O10     O    0.98173 0.84844 0.08019 1.000
O11     O    0.78167 0.51597 0.42116 1.000
O12     O    0.54597 0.56169 0.97542 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07709 0.03523 0.75257 1.000
Cu2     Cu   0.3821 0.56715 0.26805 1.000
Cu3     Cu   0.10366 0.49171 0.32861 1.000
Cu4     Cu   0.43118 0.94402 0.73208 1.000
Cu5     Cu   0.64607 0.2781 0.67831 1.000
Cu6     Cu   0.86699 0.17821 0.22382 1.000
Cu7     Cu   0.59074 0.86404 0.22403 1.000
Cu8     Cu   0.88385 0.60792 0.78206 1.000
O9      O    0.26411 0.20346 0.5671 1.000
O10     O    0.98177 0.84874 0.08313 1.000
O11     O    0.78105 0.51627 0.42216 1.000
O12     O    0.54581 0.56507 0.96923 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07616 0.03543 0.75358 1.000
Cu2     Cu   0.38165 0.56661 0.26976 1.000
Cu3     Cu   0.10373 0.4917 0.32864 1.000
Cu4     Cu   0.43064 0.94449 0.73019 1.000
Cu5     Cu   0.64658 0.27754 0.67641 1.000
Cu6     Cu   0.8668 0.17751 0.22342 1.000
Cu7     Cu   0.59155 0.86442 0.22518 1.000
Cu8     Cu   0.88443 0.6084 0.78274 1.000
O9      O    0.26549 0.20082 0.56805 1.000
O10     O    0.98186 0.84889 0.08619 1.000
O11     O    0.78038 0.51655 0.42316 1.000
O12     O    0.54554 0.56839 0.96263 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07525 0.03567 0.75459 1.000
Cu2     Cu   0.38118 0.56599 0.27151 1.000
Cu3     Cu   0.10381 0.49169 0.32868 1.000
Cu4     Cu   0.43008 0.94495 0.72827 1.000
Cu5     Cu   0.64709 0.27695 0.67448 1.000
Cu6     Cu   0.8666 0.17679 0.22304 1.000
Cu7     Cu   0.59242 0.8649 0.2264 1.000
Cu8     Cu   0.88502 0.6089 0.78344 1.000
O9      O    0.26685 0.19826 0.56892 1.000
O10     O    0.982 0.84888 0.08935 1.000
O11     O    0.77967 0.51679 0.42416 1.000
O12     O    0.54515 0.57169 0.95567 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07436 0.03595 0.75559 1.000
Cu2     Cu   0.38068 0.5653 0.27329 1.000
Cu3     Cu   0.10389 0.4917 0.32874 1.000
Cu4     Cu   0.42951 0.94538 0.72634 1.000
Cu5     Cu   0.6476 0.27635 0.67253 1.000
Cu6     Cu   0.86639 0.17607 0.22268 1.000
Cu7     Cu   0.59333 0.86547 0.22769 1.000
Cu8     Cu   0.88562 0.60941 0.78413 1.000
O9      O    0.26816 0.19582 0.56969 1.000
O10     O    0.98219 0.84869 0.09257 1.000
O11     O    0.77892 0.517 0.42514 1.000
O12     O    0.54465 0.57499 0.94842 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07349 0.03625 0.75657 1.000
Cu2     Cu   0.38017 0.56454 0.27509 1.000
Cu3     Cu   0.10398 0.49171 0.3288 1.000
Cu4     Cu   0.42893 0.94577 0.72441 1.000
Cu5     Cu   0.64811 0.27572 0.67058 1.000
Cu6     Cu   0.86617 0.17536 0.22233 1.000
Cu7     Cu   0.59429 0.86612 0.22902 1.000
Cu8     Cu   0.88622 0.60993 0.78483 1.000
O9      O    0.26942 0.19351 0.57035 1.000
O10     O    0.98243 0.84831 0.09582 1.000
O11     O    0.77816 0.51719 0.42608 1.000
O12     O    0.54403 0.57832 0.94096 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07266 0.03659 0.75754 1.000
Cu2     Cu   0.37965 0.56373 0.2769 1.000
Cu3     Cu   0.10406 0.49173 0.32888 1.000
Cu4     Cu   0.42834 0.94614 0.72249 1.000
Cu5     Cu   0.6486 0.27507 0.66864 1.000
Cu6     Cu   0.86593 0.17467 0.22202 1.000
Cu7     Cu   0.59528 0.86684 0.23039 1.000
Cu8     Cu   0.88683 0.61045 0.78552 1.000
O9      O    0.2706 0.19136 0.57088 1.000
O10     O    0.98274 0.84775 0.09907 1.000
O11     O    0.7774 0.51736 0.42697 1.000
O12     O    0.5433 0.5817 0.93338 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07187 0.03697 0.75848 1.000
Cu2     Cu   0.37913 0.56286 0.2787 1.000
Cu3     Cu   0.10415 0.49175 0.32897 1.000
Cu4     Cu   0.42776 0.94645 0.72059 1.000
Cu5     Cu   0.64909 0.2744 0.66672 1.000
Cu6     Cu   0.86568 0.17399 0.22173 1.000
Cu7     Cu   0.59629 0.86759 0.23178 1.000
Cu8     Cu   0.88743 0.61097 0.78621 1.000
O9      O    0.27169 0.18941 0.57128 1.000
O10     O    0.9831 0.84701 0.10231 1.000
O11     O    0.77664 0.51751 0.42778 1.000
O12     O    0.54246 0.58513 0.92577 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07112 0.03737 0.7594 1.000
Cu2     Cu   0.37862 0.56195 0.28049 1.000
Cu3     Cu   0.10423 0.49178 0.32907 1.000
Cu4     Cu   0.42718 0.94671 0.71873 1.000
Cu5     Cu   0.64955 0.27371 0.66484 1.000
Cu6     Cu   0.86542 0.17334 0.22147 1.000
Cu7     Cu   0.59732 0.86838 0.23317 1.000
Cu8     Cu   0.88803 0.61149 0.78688 1.000
O9      O    0.27266 0.18768 0.57155 1.000
O10     O    0.98352 0.84609 0.10548 1.000
O11     O    0.77591 0.51766 0.4285 1.000
O12     O    0.54152 0.58863 0.9182 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07041 0.0378 0.76028 1.000
Cu2     Cu   0.37811 0.561 0.28224 1.000
Cu3     Cu   0.10431 0.49182 0.32917 1.000
Cu4     Cu   0.42662 0.94693 0.71692 1.000
Cu5     Cu   0.65 0.27301 0.66301 1.000
Cu6     Cu   0.86516 0.17272 0.22124 1.000
Cu7     Cu   0.59835 0.86919 0.23454 1.000
Cu8     Cu   0.88861 0.61199 0.78753 1.000
O9      O    0.27351 0.1862 0.57166 1.000
O10     O    0.984 0.84501 0.10856 1.000
O11     O    0.77521 0.51782 0.42912 1.000
O12     O    0.5405 0.5922 0.91076 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06975 0.03825 0.76113 1.000
Cu2     Cu   0.37761 0.56002 0.28395 1.000
Cu3     Cu   0.10439 0.49185 0.3293 1.000
Cu4     Cu   0.42607 0.94708 0.71517 1.000
Cu5     Cu   0.65042 0.27228 0.66124 1.000
Cu6     Cu   0.86488 0.17214 0.22105 1.000
Cu7     Cu   0.59938 0.87 0.2359 1.000
Cu8     Cu   0.88918 0.61248 0.78817 1.000
O9      O    0.27421 0.18499 0.57161 1.000
O10     O    0.98453 0.84377 0.11155 1.000
O11     O    0.77455 0.51799 0.42963 1.000
O12     O    0.53941 0.59584 0.90353 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06914 0.03873 0.76194 1.000
Cu2     Cu   0.37713 0.55901 0.28561 1.000
Cu3     Cu   0.10447 0.49189 0.32943 1.000
Cu4     Cu   0.42555 0.94717 0.71349 1.000
Cu5     Cu   0.65081 0.27154 0.65954 1.000
Cu6     Cu   0.86461 0.17159 0.22089 1.000
Cu7     Cu   0.60041 0.8708 0.23722 1.000
Cu8     Cu   0.88973 0.61296 0.78879 1.000
O9      O    0.27475 0.18406 0.5714 1.000
O10     O    0.98511 0.84239 0.1144 1.000
O11     O    0.77395 0.51819 0.43002 1.000
O12     O    0.53825 0.59953 0.89654 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06858 0.03923 0.76271 1.000
Cu2     Cu   0.37668 0.55799 0.28723 1.000
Cu3     Cu   0.10455 0.49193 0.32956 1.000
Cu4     Cu   0.42506 0.9472 0.71188 1.000
Cu5     Cu   0.65117 0.27078 0.65791 1.000
Cu6     Cu   0.86432 0.17108 0.22076 1.000
Cu7     Cu   0.60143 0.8716 0.23849 1.000
Cu8     Cu   0.89026 0.61342 0.78938 1.000
O9      O    0.27513 0.18342 0.57103 1.000
O10     O    0.98574 0.84089 0.11711 1.000
O11     O    0.77341 0.51843 0.43028 1.000
O12     O    0.53705 0.60326 0.88986 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06806 0.03974 0.76344 1.000
Cu2     Cu   0.37624 0.55696 0.28878 1.000
Cu3     Cu   0.10462 0.49197 0.32971 1.000
Cu4     Cu   0.42459 0.94718 0.71034 1.000
Cu5     Cu   0.6515 0.27001 0.65636 1.000
Cu6     Cu   0.86404 0.17061 0.22067 1.000
Cu7     Cu   0.60243 0.87237 0.23972 1.000
Cu8     Cu   0.89077 0.61386 0.78995 1.000
O9      O    0.27534 0.18309 0.57048 1.000
O10     O    0.98641 0.8393 0.11967 1.000
O11     O    0.77294 0.51871 0.43041 1.000
O12     O    0.53582 0.60703 0.8835 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06759 0.04028 0.76415 1.000
Cu2     Cu   0.37582 0.55591 0.29027 1.000
Cu3     Cu   0.10468 0.49201 0.32987 1.000
Cu4     Cu   0.42415 0.9471 0.70888 1.000
Cu5     Cu   0.6518 0.26923 0.65489 1.000
Cu6     Cu   0.86375 0.17017 0.2206 1.000
Cu7     Cu   0.60341 0.87312 0.2409 1.000
Cu8     Cu   0.89126 0.61428 0.7905 1.000
O9      O    0.27538 0.18307 0.56978 1.000
O10     O    0.98712 0.83761 0.12208 1.000
O11     O    0.77254 0.51904 0.43042 1.000
O12     O    0.53456 0.61081 0.87751 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06716 0.04083 0.76481 1.000
Cu2     Cu   0.37543 0.55486 0.29171 1.000
Cu3     Cu   0.10475 0.49205 0.33004 1.000
Cu4     Cu   0.42374 0.94696 0.70748 1.000
Cu5     Cu   0.65207 0.26843 0.65351 1.000
Cu6     Cu   0.86347 0.16977 0.22056 1.000
Cu7     Cu   0.60437 0.87384 0.24203 1.000
Cu8     Cu   0.89173 0.61467 0.79101 1.000
O9      O    0.27524 0.18336 0.56891 1.000
O10     O    0.98787 0.83587 0.12432 1.000
O11     O    0.77222 0.51943 0.4303 1.000
O12     O    0.5333 0.61457 0.87188 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06678 0.0414 0.76545 1.000
Cu2     Cu   0.37505 0.5538 0.2931 1.000
Cu3     Cu   0.10481 0.49208 0.33022 1.000
Cu4     Cu   0.42336 0.94679 0.70615 1.000
Cu5     Cu   0.65231 0.26762 0.6522 1.000
Cu6     Cu   0.86319 0.1694 0.22055 1.000
Cu7     Cu   0.60531 0.87453 0.2431 1.000
Cu8     Cu   0.89218 0.61505 0.79151 1.000
O9      O    0.27494 0.18394 0.56788 1.000
O10     O    0.98864 0.83408 0.1264 1.000
O11     O    0.77197 0.51988 0.43005 1.000
O12     O    0.53204 0.61831 0.86662 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06643 0.04199 0.76606 1.000
Cu2     Cu   0.3747 0.55273 0.29443 1.000
Cu3     Cu   0.10487 0.49211 0.3304 1.000
Cu4     Cu   0.42299 0.94658 0.70488 1.000
Cu5     Cu   0.65251 0.2668 0.65097 1.000
Cu6     Cu   0.8629 0.16905 0.22056 1.000
Cu7     Cu   0.60624 0.87519 0.24412 1.000
Cu8     Cu   0.8926 0.6154 0.79199 1.000
O9      O    0.27446 0.18482 0.56669 1.000
O10     O    0.98944 0.83226 0.12832 1.000
O11     O    0.77179 0.5204 0.4297 1.000
O12     O    0.5308 0.622 0.86175 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06613 0.0426 0.76664 1.000
Cu2     Cu   0.37438 0.55166 0.29571 1.000
Cu3     Cu   0.10492 0.49213 0.3306 1.000
Cu4     Cu   0.42265 0.94634 0.70366 1.000
Cu5     Cu   0.65269 0.26596 0.64982 1.000
Cu6     Cu   0.86263 0.16873 0.22059 1.000
Cu7     Cu   0.60714 0.87582 0.24509 1.000
Cu8     Cu   0.89301 0.61573 0.79244 1.000
O9      O    0.27383 0.18598 0.56536 1.000
O10     O    0.99026 0.83042 0.13007 1.000
O11     O    0.77169 0.52098 0.42923 1.000
O12     O    0.52958 0.62562 0.85725 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06586 0.04322 0.7672 1.000
Cu2     Cu   0.37407 0.55057 0.29695 1.000
Cu3     Cu   0.10498 0.49215 0.33081 1.000
Cu4     Cu   0.42232 0.94609 0.70248 1.000
Cu5     Cu   0.65283 0.26511 0.64873 1.000
Cu6     Cu   0.86235 0.16842 0.22064 1.000
Cu7     Cu   0.60803 0.87641 0.24601 1.000
Cu8     Cu   0.8934 0.61604 0.79287 1.000
O9      O    0.27304 0.18741 0.56389 1.000
O10     O    0.99111 0.82858 0.13167 1.000
O11     O    0.77166 0.52163 0.42866 1.000
O12     O    0.5284 0.62914 0.85313 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06562 0.04387 0.76775 1.000
Cu2     Cu   0.37378 0.54947 0.29815 1.000
Cu3     Cu   0.10503 0.49215 0.33104 1.000
Cu4     Cu   0.42199 0.94583 0.70133 1.000
Cu5     Cu   0.65295 0.26424 0.64771 1.000
Cu6     Cu   0.86208 0.16813 0.22071 1.000
Cu7     Cu   0.6089 0.87698 0.24689 1.000
Cu8     Cu   0.89377 0.61633 0.79328 1.000
O9      O    0.2721 0.1891 0.56228 1.000
O10     O    0.99197 0.82675 0.13312 1.000
O11     O    0.7717 0.52235 0.428 1.000
O12     O    0.52727 0.63253 0.84938 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06542 0.04454 0.76827 1.000
Cu2     Cu   0.37352 0.54836 0.29932 1.000
Cu3     Cu   0.10508 0.49214 0.33128 1.000
Cu4     Cu   0.42166 0.94559 0.7002 1.000
Cu5     Cu   0.65305 0.26337 0.64675 1.000
Cu6     Cu   0.86181 0.16786 0.2208 1.000
Cu7     Cu   0.60976 0.87751 0.24772 1.000
Cu8     Cu   0.89412 0.6166 0.79367 1.000
O9      O    0.27102 0.19103 0.56054 1.000
O10     O    0.99286 0.82494 0.13441 1.000
O11     O    0.77181 0.52313 0.42726 1.000
O12     O    0.5262 0.63577 0.84601 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06525 0.04523 0.76878 1.000
Cu2     Cu   0.37327 0.54723 0.30045 1.000
Cu3     Cu   0.10513 0.49212 0.33153 1.000
Cu4     Cu   0.42133 0.94536 0.69908 1.000
Cu5     Cu   0.65312 0.26248 0.64584 1.000
Cu6     Cu   0.86155 0.16759 0.22091 1.000
Cu7     Cu   0.61061 0.87801 0.24851 1.000
Cu8     Cu   0.89446 0.61686 0.79405 1.000
O9      O    0.26981 0.1932 0.55867 1.000
O10     O    0.99376 0.82316 0.13554 1.000
O11     O    0.77197 0.52397 0.42644 1.000
O12     O    0.5252 0.63883 0.84301 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0651 0.04596 0.76928 1.000
Cu2     Cu   0.37304 0.54608 0.30156 1.000
Cu3     Cu   0.10518 0.49209 0.3318 1.000
Cu4     Cu   0.42098 0.94518 0.69796 1.000
Cu5     Cu   0.65316 0.26157 0.64498 1.000
Cu6     Cu   0.86129 0.16733 0.22103 1.000
Cu7     Cu   0.61146 0.87849 0.24926 1.000
Cu8     Cu   0.89478 0.61709 0.79442 1.000
O9      O    0.26847 0.19558 0.55669 1.000
O10     O    0.99467 0.82142 0.13653 1.000
O11     O    0.77219 0.52487 0.42555 1.000
O12     O    0.52428 0.64168 0.84037 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06499 0.0467 0.76978 1.000
Cu2     Cu   0.37282 0.54491 0.30264 1.000
Cu3     Cu   0.10524 0.49204 0.3321 1.000
Cu4     Cu   0.42061 0.94504 0.69682 1.000
Cu5     Cu   0.65319 0.26065 0.64417 1.000
Cu6     Cu   0.86103 0.16708 0.22116 1.000
Cu7     Cu   0.6123 0.87893 0.24998 1.000
Cu8     Cu   0.89509 0.61731 0.79477 1.000
O9      O    0.26701 0.19817 0.5546 1.000
O10     O    0.9956 0.81974 0.13736 1.000
O11     O    0.77247 0.52583 0.42461 1.000
O12     O    0.52346 0.64429 0.83812 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0649 0.04749 0.77027 1.000
Cu2     Cu   0.37263 0.5437 0.30371 1.000
Cu3     Cu   0.10529 0.49197 0.33241 1.000
Cu4     Cu   0.42021 0.94496 0.69566 1.000
Cu5     Cu   0.65319 0.25972 0.64339 1.000
Cu6     Cu   0.86078 0.16682 0.22131 1.000
Cu7     Cu   0.61313 0.87935 0.25066 1.000
Cu8     Cu   0.89539 0.61751 0.79511 1.000
O9      O    0.26543 0.20095 0.5524 1.000
O10     O    0.99654 0.81811 0.13803 1.000
O11     O    0.77279 0.52683 0.42362 1.000
O12     O    0.52274 0.64664 0.83624 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06483 0.0483 0.77076 1.000
Cu2     Cu   0.37245 0.54246 0.30477 1.000
Cu3     Cu   0.10535 0.49188 0.33275 1.000
Cu4     Cu   0.41977 0.94496 0.69446 1.000
Cu5     Cu   0.65318 0.25877 0.64266 1.000
Cu6     Cu   0.86053 0.16657 0.22147 1.000
Cu7     Cu   0.61397 0.87974 0.25131 1.000
Cu8     Cu   0.89568 0.6177 0.79543 1.000
O9      O    0.26374 0.20392 0.5501 1.000
O10     O    0.9975 0.81656 0.13854 1.000
O11     O    0.77317 0.52788 0.4226 1.000
O12     O    0.52214 0.6487 0.83474 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06479 0.04916 0.77125 1.000
Cu2     Cu   0.37228 0.54119 0.30581 1.000
Cu3     Cu   0.10541 0.49177 0.33312 1.000
Cu4     Cu   0.4193 0.94505 0.69321 1.000
Cu5     Cu   0.65315 0.2578 0.64195 1.000
Cu6     Cu   0.86028 0.1663 0.22164 1.000
Cu7     Cu   0.61482 0.8801 0.25194 1.000
Cu8     Cu   0.89596 0.61787 0.79575 1.000
O9      O    0.26194 0.20706 0.5477 1.000
O10     O    0.99848 0.81509 0.13888 1.000
O11     O    0.77358 0.52897 0.42155 1.000
O12     O    0.52166 0.65046 0.83364 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06478 0.05006 0.77174 1.000
Cu2     Cu   0.37214 0.53987 0.30685 1.000
Cu3     Cu   0.10547 0.49164 0.33351 1.000
Cu4     Cu   0.41877 0.94523 0.6919 1.000
Cu5     Cu   0.6531 0.25682 0.64127 1.000
Cu6     Cu   0.86004 0.16603 0.22183 1.000
Cu7     Cu   0.61567 0.88043 0.25253 1.000
Cu8     Cu   0.89623 0.61803 0.79607 1.000
O9      O    0.26003 0.21036 0.54521 1.000
O10     O    0.99946 0.8137 0.13906 1.000
O11     O    0.77403 0.53011 0.42048 1.000
O12     O    0.52131 0.6519 0.83293 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06479 0.05101 0.77224 1.000
Cu2     Cu   0.37201 0.53851 0.30789 1.000
Cu3     Cu   0.10554 0.49148 0.33393 1.000
Cu4     Cu   0.41818 0.94552 0.69052 1.000
Cu5     Cu   0.65303 0.25582 0.64062 1.000
Cu6     Cu   0.8598 0.16576 0.22202 1.000
Cu7     Cu   0.61654 0.88073 0.2531 1.000
Cu8     Cu   0.89649 0.61817 0.79637 1.000
O9      O    0.258 0.21381 0.54263 1.000
O10     O    0.00046 0.81242 0.13906 1.000
O11     O    0.77451 0.53127 0.41939 1.000
O12     O    0.52109 0.65301 0.83262 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06483 0.05201 0.77275 1.000
Cu2     Cu   0.3719 0.5371 0.30892 1.000
Cu3     Cu   0.10561 0.4913 0.33438 1.000
Cu4     Cu   0.41754 0.94592 0.68907 1.000
Cu5     Cu   0.65295 0.25481 0.63999 1.000
Cu6     Cu   0.85956 0.16546 0.22224 1.000
Cu7     Cu   0.61742 0.881 0.25365 1.000
Cu8     Cu   0.89674 0.6183 0.79666 1.000
O9      O    0.25588 0.21739 0.53997 1.000
O10     O    0.00148 0.81124 0.13888 1.000
O11     O    0.77503 0.53245 0.41831 1.000
O12     O    0.52101 0.65379 0.83271 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06489 0.05306 0.77327 1.000
Cu2     Cu   0.37181 0.53563 0.30996 1.000
Cu3     Cu   0.10568 0.49109 0.33486 1.000
Cu4     Cu   0.41684 0.94643 0.68754 1.000
Cu5     Cu   0.65286 0.25378 0.63937 1.000
Cu6     Cu   0.85933 0.16516 0.22246 1.000
Cu7     Cu   0.61831 0.88124 0.25416 1.000
Cu8     Cu   0.89699 0.61842 0.79695 1.000
O9      O    0.25365 0.22109 0.53725 1.000
O10     O    0.00251 0.81019 0.1385 1.000
O11     O    0.77557 0.53366 0.41723 1.000
O12     O    0.52107 0.65425 0.83321 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06497 0.05418 0.7738 1.000
Cu2     Cu   0.37174 0.53411 0.311 1.000
Cu3     Cu   0.10576 0.49086 0.33538 1.000
Cu4     Cu   0.41607 0.94706 0.68593 1.000
Cu5     Cu   0.65275 0.25273 0.63878 1.000
Cu6     Cu   0.8591 0.16484 0.2227 1.000
Cu7     Cu   0.61923 0.88144 0.25466 1.000
Cu8     Cu   0.89723 0.61852 0.79723 1.000
O9      O    0.25132 0.22489 0.53448 1.000
O10     O    0.00355 0.80926 0.13793 1.000
O11     O    0.77614 0.53487 0.41616 1.000
O12     O    0.52125 0.65442 0.83411 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06508 0.05535 0.77435 1.000
Cu2     Cu   0.3717 0.53252 0.31203 1.000
Cu3     Cu   0.10583 0.49062 0.33592 1.000
Cu4     Cu   0.41523 0.9478 0.68422 1.000
Cu5     Cu   0.65263 0.25168 0.6382 1.000
Cu6     Cu   0.85888 0.16451 0.22295 1.000
Cu7     Cu   0.62016 0.8816 0.25512 1.000
Cu8     Cu   0.89746 0.6186 0.7975 1.000
O9      O    0.24891 0.22875 0.53166 1.000
O10     O    0.0046 0.80848 0.13714 1.000
O11     O    0.77673 0.5361 0.41512 1.000
O12     O    0.52155 0.6543 0.83542 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06522 0.05659 0.77492 1.000
Cu2     Cu   0.37168 0.53088 0.31307 1.000
Cu3     Cu   0.10589 0.49035 0.3365 1.000
Cu4     Cu   0.41432 0.94866 0.68242 1.000
Cu5     Cu   0.6525 0.25061 0.63764 1.000
Cu6     Cu   0.85866 0.16416 0.22321 1.000
Cu7     Cu   0.62111 0.88172 0.25556 1.000
Cu8     Cu   0.89769 0.61868 0.79777 1.000
O9      O    0.24641 0.23264 0.52884 1.000
O10     O    0.00567 0.80786 0.13615 1.000
O11     O    0.77734 0.53731 0.41412 1.000
O12     O    0.52196 0.65393 0.83712 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06538 0.0579 0.77551 1.000
Cu2     Cu   0.37168 0.52917 0.31411 1.000
Cu3     Cu   0.10595 0.49008 0.33709 1.000
Cu4     Cu   0.41334 0.94962 0.68054 1.000
Cu5     Cu   0.65235 0.24954 0.6371 1.000
Cu6     Cu   0.85845 0.16379 0.22349 1.000
Cu7     Cu   0.62209 0.8818 0.25597 1.000
Cu8     Cu   0.89791 0.61874 0.79803 1.000
O9      O    0.24385 0.23652 0.52605 1.000
O10     O    0.00674 0.80741 0.13493 1.000
O11     O    0.77797 0.53852 0.41316 1.000
O12     O    0.52247 0.65335 0.8392 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06557 0.05928 0.77611 1.000
Cu2     Cu   0.37172 0.52739 0.31514 1.000
Cu3     Cu   0.106 0.48981 0.3377 1.000
Cu4     Cu   0.4123 0.95067 0.67856 1.000
Cu5     Cu   0.65219 0.24846 0.63657 1.000
Cu6     Cu   0.85825 0.1634 0.22378 1.000
Cu7     Cu   0.62308 0.88182 0.25634 1.000
Cu8     Cu   0.89812 0.61879 0.79827 1.000
O9      O    0.24125 0.24034 0.52331 1.000
O10     O    0.00782 0.80713 0.13348 1.000
O11     O    0.7786 0.5397 0.41226 1.000
O12     O    0.52307 0.65259 0.84167 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06578 0.06072 0.77673 1.000
Cu2     Cu   0.37179 0.52556 0.31617 1.000
Cu3     Cu   0.10602 0.48956 0.33831 1.000
Cu4     Cu   0.41119 0.95182 0.67651 1.000
Cu5     Cu   0.65202 0.24738 0.63606 1.000
Cu6     Cu   0.85806 0.163 0.22408 1.000
Cu7     Cu   0.62409 0.8818 0.25668 1.000
Cu8     Cu   0.89832 0.61882 0.79851 1.000
O9      O    0.23863 0.24402 0.52068 1.000
O10     O    0.0089 0.80703 0.13181 1.000
O11     O    0.77925 0.54085 0.41143 1.000
O12     O    0.52373 0.65169 0.84449 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06602 0.06223 0.77737 1.000
Cu2     Cu   0.3719 0.52367 0.31718 1.000
Cu3     Cu   0.10602 0.48933 0.33892 1.000
Cu4     Cu   0.41003 0.95306 0.67439 1.000
Cu5     Cu   0.65184 0.24632 0.63557 1.000
Cu6     Cu   0.85787 0.16258 0.2244 1.000
Cu7     Cu   0.62512 0.88172 0.25699 1.000
Cu8     Cu   0.89852 0.61884 0.79873 1.000
O9      O    0.23603 0.2475 0.51821 1.000
O10     O    0.00998 0.80712 0.12993 1.000
O11     O    0.7799 0.54195 0.41068 1.000
O12     O    0.52445 0.65069 0.84765 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06629 0.0638 0.77803 1.000
Cu2     Cu   0.37204 0.52174 0.31818 1.000
Cu3     Cu   0.10598 0.48915 0.33951 1.000
Cu4     Cu   0.40881 0.95436 0.6722 1.000
Cu5     Cu   0.65165 0.24527 0.63511 1.000
Cu6     Cu   0.8577 0.16214 0.22472 1.000
Cu7     Cu   0.62616 0.88158 0.25725 1.000
Cu8     Cu   0.89871 0.61885 0.79894 1.000
O9      O    0.23349 0.25068 0.51597 1.000
O10     O    0.01105 0.80741 0.12783 1.000
O11     O    0.78055 0.54299 0.41001 1.000
O12     O    0.5252 0.64963 0.85112 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06658 0.06543 0.7787 1.000
Cu2     Cu   0.37222 0.51975 0.31916 1.000
Cu3     Cu   0.10589 0.48904 0.34006 1.000
Cu4     Cu   0.40755 0.95572 0.66995 1.000
Cu5     Cu   0.65144 0.24424 0.63467 1.000
Cu6     Cu   0.85755 0.1617 0.22506 1.000
Cu7     Cu   0.62721 0.88137 0.25747 1.000
Cu8     Cu   0.89888 0.61884 0.79913 1.000
O9      O    0.23105 0.25349 0.51401 1.000
O10     O    0.01211 0.80789 0.12554 1.000
O11     O    0.7812 0.54397 0.40945 1.000
O12     O    0.52597 0.64854 0.85489 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06689 0.06711 0.77939 1.000
Cu2     Cu   0.37244 0.51772 0.32011 1.000
Cu3     Cu   0.10575 0.48902 0.34056 1.000
Cu4     Cu   0.40625 0.95713 0.66766 1.000
Cu5     Cu   0.65123 0.24323 0.63426 1.000
Cu6     Cu   0.85741 0.16124 0.2254 1.000
Cu7     Cu   0.62826 0.8811 0.25765 1.000
Cu8     Cu   0.89905 0.61881 0.7993 1.000
O9      O    0.22876 0.25583 0.51241 1.000
O10     O    0.01316 0.80856 0.12306 1.000
O11     O    0.78184 0.54486 0.40899 1.000
O12     O    0.52674 0.64745 0.85893 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06723 0.06885 0.78008 1.000
Cu2     Cu   0.3727 0.51566 0.32103 1.000
Cu3     Cu   0.10554 0.48911 0.34099 1.000
Cu4     Cu   0.40491 0.95858 0.66534 1.000
Cu5     Cu   0.65102 0.24226 0.63388 1.000
Cu6     Cu   0.85729 0.16078 0.22575 1.000
Cu7     Cu   0.62931 0.88076 0.25778 1.000
Cu8     Cu   0.89921 0.61878 0.79945 1.000
O9      O    0.22667 0.25761 0.51122 1.000
O10     O    0.01418 0.80941 0.12043 1.000
O11     O    0.78247 0.54567 0.40866 1.000
O12     O    0.5275 0.64639 0.8632 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06759 0.07063 0.78079 1.000
Cu2     Cu   0.373 0.51357 0.32192 1.000
Cu3     Cu   0.10526 0.48934 0.34133 1.000
Cu4     Cu   0.40355 0.96005 0.66299 1.000
Cu5     Cu   0.65079 0.24133 0.63354 1.000
Cu6     Cu   0.85719 0.16031 0.2261 1.000
Cu7     Cu   0.63036 0.88035 0.25785 1.000
Cu8     Cu   0.89935 0.61873 0.79958 1.000
O9      O    0.22482 0.25875 0.5105 1.000
O10     O    0.01517 0.81043 0.11767 1.000
O11     O    0.78309 0.54638 0.40844 1.000
O12     O    0.52824 0.64539 0.86768 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06797 0.07244 0.7815 1.000
Cu2     Cu   0.37334 0.51145 0.32277 1.000
Cu3     Cu   0.10489 0.48971 0.34158 1.000
Cu4     Cu   0.40216 0.96155 0.66063 1.000
Cu5     Cu   0.65056 0.24044 0.63323 1.000
Cu6     Cu   0.85711 0.15983 0.22646 1.000
Cu7     Cu   0.6314 0.87987 0.25788 1.000
Cu8     Cu   0.89948 0.61866 0.79968 1.000
O9      O    0.22325 0.2592 0.5103 1.000
O10     O    0.01613 0.81161 0.1148 1.000
O11     O    0.7837 0.54699 0.40835 1.000
O12     O    0.52895 0.64446 0.87235 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06837 0.0743 0.78221 1.000
Cu2     Cu   0.37372 0.50932 0.32358 1.000
Cu3     Cu   0.10444 0.49025 0.34171 1.000
Cu4     Cu   0.40077 0.96306 0.65826 1.000
Cu5     Cu   0.65032 0.2396 0.63296 1.000
Cu6     Cu   0.85705 0.15936 0.22682 1.000
Cu7     Cu   0.63242 0.87931 0.25786 1.000
Cu8     Cu   0.89959 0.61859 0.79976 1.000
O9      O    0.22199 0.25893 0.51063 1.000
O10     O    0.01705 0.81294 0.11185 1.000
O11     O    0.78429 0.54748 0.40839 1.000
O12     O    0.52962 0.64361 0.87718 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06878 0.07618 0.78292 1.000
Cu2     Cu   0.37413 0.50718 0.32435 1.000
Cu3     Cu   0.1039 0.49095 0.34172 1.000
Cu4     Cu   0.39936 0.96457 0.6559 1.000
Cu5     Cu   0.65007 0.23882 0.63274 1.000
Cu6     Cu   0.85701 0.1589 0.22718 1.000
Cu7     Cu   0.63343 0.87868 0.25778 1.000
Cu8     Cu   0.89969 0.6185 0.7998 1.000
O9      O    0.22105 0.25792 0.51149 1.000
O10     O    0.01793 0.81439 0.10885 1.000
O11     O    0.78487 0.54786 0.40857 1.000
O12     O    0.53023 0.64286 0.88215 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06922 0.07809 0.78363 1.000
Cu2     Cu   0.37459 0.50503 0.32507 1.000
Cu3     Cu   0.10329 0.49181 0.34163 1.000
Cu4     Cu   0.39795 0.96607 0.65356 1.000
Cu5     Cu   0.64982 0.23809 0.63255 1.000
Cu6     Cu   0.857 0.15844 0.22754 1.000
Cu7     Cu   0.63441 0.87798 0.25765 1.000
Cu8     Cu   0.89978 0.6184 0.79982 1.000
O9      O    0.22043 0.25622 0.51287 1.000
O10     O    0.01876 0.81595 0.10585 1.000
O11     O    0.78542 0.54812 0.40888 1.000
O12     O    0.53078 0.6422 0.88722 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06967 0.08001 0.78433 1.000
Cu2     Cu   0.37507 0.50289 0.32575 1.000
Cu3     Cu   0.1026 0.49282 0.34142 1.000
Cu4     Cu   0.39654 0.96756 0.65124 1.000
Cu5     Cu   0.64957 0.23742 0.63241 1.000
Cu6     Cu   0.85701 0.15799 0.2279 1.000
Cu7     Cu   0.63537 0.87722 0.25747 1.000
Cu8     Cu   0.89985 0.61829 0.79981 1.000
O9      O    0.22011 0.25387 0.5147 1.000
O10     O    0.01954 0.81759 0.10287 1.000
O11     O    0.78595 0.54824 0.40933 1.000
O12     O    0.53127 0.64165 0.89236 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07013 0.08195 0.78502 1.000
Cu2     Cu   0.37559 0.50075 0.32637 1.000
Cu3     Cu   0.10185 0.49396 0.34112 1.000
Cu4     Cu   0.39514 0.96903 0.64896 1.000
Cu5     Cu   0.64931 0.23682 0.63231 1.000
Cu6     Cu   0.85705 0.15755 0.22825 1.000
Cu7     Cu   0.63629 0.87638 0.25724 1.000
Cu8     Cu   0.89991 0.61817 0.79976 1.000
O9      O    0.22008 0.25096 0.51692 1.000
O10     O    0.02025 0.81929 0.09997 1.000
O11     O    0.78646 0.54824 0.40991 1.000
O12     O    0.53169 0.6412 0.89756 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 8.592279909
_cell_length_b 4.296139954
_cell_length_c 4.296139954
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0706 0.08388 0.7857 1.000
Cu2     Cu   0.37613 0.49864 0.32695 1.000
Cu3     Cu   0.10106 0.49522 0.34073 1.000
Cu4     Cu   0.39376 0.97047 0.64673 1.000
Cu5     Cu   0.64905 0.23628 0.63227 1.000
Cu6     Cu   0.85711 0.15713 0.2286 1.000
Cu7     Cu   0.63718 0.87548 0.25696 1.000
Cu8     Cu   0.89995 0.61804 0.79969 1.000
O9      O    0.22031 0.24761 0.51946 1.000
O10     O    0.02091 0.82102 0.09716 1.000
O11     O    0.78695 0.54811 0.41062 1.000
O12     O    0.53203 0.64085 0.90277 1.000
