
# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.1'
_cell_length_a 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25 0.25 0.75 1.000
Cu2     Cu   0.75 0.25 0.25 1.000
Cu3     Cu   0.25 0.75 0.25 1.000
Cu4     Cu   0.75 0.75 0.75 1.000
O5      O    0.5 0.5 0.5 1.000
O6      O    0 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2495 0.24903 0.74944 1.000
Cu2     Cu   0.75088 0.25075 0.25027 1.000
Cu3     Cu   0.25055 0.75025 0.24952 1.000
Cu4     Cu   0.74982 0.74964 0.75091 1.000
O5      O    0.49855 0.49953 0.49839 1.000
O6      O    0.99846 0.0018 0.00107 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.249 0.24806 0.74887 1.000
Cu2     Cu   0.75176 0.2515 0.25054 1.000
Cu3     Cu   0.2511 0.7505 0.24904 1.000
Cu4     Cu   0.74964 0.74927 0.75182 1.000
O5      O    0.49711 0.49905 0.49679 1.000
O6      O    0.99692 0.00358 0.00213 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2485 0.24709 0.74831 1.000
Cu2     Cu   0.75263 0.25225 0.25082 1.000
Cu3     Cu   0.25165 0.75076 0.24855 1.000
Cu4     Cu   0.74946 0.74891 0.75273 1.000
O5      O    0.4957 0.49858 0.49523 1.000
O6      O    0.99542 0.00532 0.00317 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.248 0.24613 0.74774 1.000
Cu2     Cu   0.75349 0.25301 0.2511 1.000
Cu3     Cu   0.25219 0.75103 0.24806 1.000
Cu4     Cu   0.74927 0.74854 0.75363 1.000
O5      O    0.49434 0.49812 0.49372 1.000
O6      O    0.99397 0.00701 0.00419 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2475 0.24516 0.74717 1.000
Cu2     Cu   0.75434 0.25378 0.25139 1.000
Cu3     Cu   0.25271 0.7513 0.24755 1.000
Cu4     Cu   0.74907 0.74817 0.75453 1.000
O5      O    0.49302 0.49766 0.49228 1.000
O6      O    0.99258 0.00862 0.00518 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.247 0.24421 0.7466 1.000
Cu2     Cu   0.75518 0.25456 0.25169 1.000
Cu3     Cu   0.25323 0.75159 0.24704 1.000
Cu4     Cu   0.74886 0.74779 0.75542 1.000
O5      O    0.49176 0.4972 0.49091 1.000
O6      O    0.99126 0.01015 0.00613 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2465 0.24325 0.74602 1.000
Cu2     Cu   0.75601 0.25536 0.252 1.000
Cu3     Cu   0.25373 0.7519 0.24651 1.000
Cu4     Cu   0.74864 0.7474 0.75631 1.000
O5      O    0.49057 0.49675 0.48963 1.000
O6      O    0.99004 0.01157 0.00703 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.246 0.24229 0.74544 1.000
Cu2     Cu   0.75682 0.25618 0.25233 1.000
Cu3     Cu   0.25421 0.75222 0.24597 1.000
Cu4     Cu   0.74841 0.74701 0.75719 1.000
O5      O    0.48946 0.49629 0.48846 1.000
O6      O    0.98891 0.01288 0.00786 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2455 0.24133 0.74485 1.000
Cu2     Cu   0.75762 0.25702 0.25268 1.000
Cu3     Cu   0.25468 0.75255 0.24541 1.000
Cu4     Cu   0.74817 0.7466 0.75806 1.000
O5      O    0.48843 0.49584 0.48739 1.000
O6      O    0.9879 0.01405 0.00863 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24499 0.24037 0.74425 1.000
Cu2     Cu   0.7584 0.25789 0.25305 1.000
Cu3     Cu   0.25513 0.75292 0.24482 1.000
Cu4     Cu   0.74791 0.74619 0.75893 1.000
O5      O    0.48748 0.49539 0.48645 1.000
O6      O    0.98701 0.01508 0.00932 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24447 0.2394 0.74364 1.000
Cu2     Cu   0.75916 0.25879 0.25345 1.000
Cu3     Cu   0.25557 0.7533 0.24422 1.000
Cu4     Cu   0.74763 0.74576 0.75981 1.000
O5      O    0.48663 0.49494 0.48563 1.000
O6      O    0.98625 0.01596 0.00994 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24395 0.23843 0.74302 1.000
Cu2     Cu   0.75991 0.25973 0.25387 1.000
Cu3     Cu   0.25598 0.75371 0.24359 1.000
Cu4     Cu   0.74734 0.74532 0.76068 1.000
O5      O    0.48586 0.49448 0.48494 1.000
O6      O    0.98563 0.01667 0.01046 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24342 0.23745 0.74239 1.000
Cu2     Cu   0.76064 0.26071 0.25432 1.000
Cu3     Cu   0.25639 0.75415 0.24293 1.000
Cu4     Cu   0.74702 0.74486 0.76155 1.000
O5      O    0.48519 0.49403 0.48439 1.000
O6      O    0.98516 0.01722 0.01089 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24288 0.23645 0.74173 1.000
Cu2     Cu   0.76136 0.26173 0.2548 1.000
Cu3     Cu   0.25677 0.75462 0.24224 1.000
Cu4     Cu   0.74668 0.74439 0.76243 1.000
O5      O    0.48461 0.49358 0.48399 1.000
O6      O    0.98483 0.01759 0.01122 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24233 0.23544 0.74106 1.000
Cu2     Cu   0.76207 0.2628 0.25532 1.000
Cu3     Cu   0.25715 0.75512 0.24152 1.000
Cu4     Cu   0.74632 0.7439 0.76332 1.000
O5      O    0.48412 0.49314 0.48373 1.000
O6      O    0.98465 0.01778 0.01146 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24177 0.23442 0.74036 1.000
Cu2     Cu   0.76276 0.26391 0.25587 1.000
Cu3     Cu   0.2575 0.75565 0.24076 1.000
Cu4     Cu   0.74593 0.74338 0.76421 1.000
O5      O    0.48371 0.49271 0.48364 1.000
O6      O    0.98462 0.01779 0.01159 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24119 0.23337 0.73963 1.000
Cu2     Cu   0.76346 0.26508 0.25645 1.000
Cu3     Cu   0.25785 0.75621 0.23997 1.000
Cu4     Cu   0.74552 0.74284 0.76512 1.000
O5      O    0.4834 0.49229 0.4837 1.000
O6      O    0.98474 0.01761 0.01162 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24061 0.23231 0.73888 1.000
Cu2     Cu   0.76414 0.26631 0.25707 1.000
Cu3     Cu   0.25819 0.75681 0.23915 1.000
Cu4     Cu   0.74507 0.74228 0.76604 1.000
O5      O    0.48317 0.49189 0.48392 1.000
O6      O    0.985 0.01725 0.01156 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24 0.23122 0.7381 1.000
Cu2     Cu   0.76483 0.26759 0.25772 1.000
Cu3     Cu   0.25852 0.75743 0.23828 1.000
Cu4     Cu   0.7446 0.74168 0.76697 1.000
O5      O    0.48303 0.49153 0.48432 1.000
O6      O    0.98541 0.0167 0.0114 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23939 0.23011 0.73729 1.000
Cu2     Cu   0.76552 0.26892 0.25841 1.000
Cu3     Cu   0.25884 0.75809 0.23739 1.000
Cu4     Cu   0.74409 0.74107 0.76792 1.000
O5      O    0.48295 0.4912 0.48488 1.000
O6      O    0.98594 0.01598 0.01115 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23876 0.22899 0.73645 1.000
Cu2     Cu   0.76621 0.2703 0.25912 1.000
Cu3     Cu   0.25916 0.75878 0.23646 1.000
Cu4     Cu   0.74355 0.74042 0.76887 1.000
O5      O    0.48295 0.49092 0.48561 1.000
O6      O    0.98658 0.0151 0.01081 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23812 0.22784 0.73557 1.000
Cu2     Cu   0.7669 0.27172 0.25986 1.000
Cu3     Cu   0.25947 0.75949 0.2355 1.000
Cu4     Cu   0.74298 0.73975 0.76984 1.000
O5      O    0.48301 0.4907 0.48651 1.000
O6      O    0.98733 0.01406 0.0104 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23747 0.22669 0.73467 1.000
Cu2     Cu   0.7676 0.27318 0.26062 1.000
Cu3     Cu   0.25979 0.76021 0.23452 1.000
Cu4     Cu   0.74237 0.73905 0.77082 1.000
O5      O    0.48313 0.49055 0.48757 1.000
O6      O    0.98816 0.01289 0.00992 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23682 0.22552 0.73374 1.000
Cu2     Cu   0.76831 0.27467 0.2614 1.000
Cu3     Cu   0.2601 0.76095 0.23353 1.000
Cu4     Cu   0.74174 0.73833 0.77179 1.000
O5      O    0.48329 0.49048 0.48878 1.000
O6      O    0.98904 0.01161 0.00938 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23616 0.22436 0.73279 1.000
Cu2     Cu   0.76902 0.27617 0.26218 1.000
Cu3     Cu   0.26042 0.7617 0.23253 1.000
Cu4     Cu   0.74109 0.73759 0.77277 1.000
O5      O    0.48349 0.4905 0.49013 1.000
O6      O    0.98996 0.01023 0.0088 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23551 0.2232 0.73183 1.000
Cu2     Cu   0.76974 0.27767 0.26296 1.000
Cu3     Cu   0.26074 0.76244 0.23153 1.000
Cu4     Cu   0.74041 0.73684 0.77374 1.000
O5      O    0.48372 0.49062 0.49161 1.000
O6      O    0.99089 0.0088 0.00818 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23487 0.22205 0.73085 1.000
Cu2     Cu   0.77045 0.27917 0.26373 1.000
Cu3     Cu   0.26106 0.76317 0.23055 1.000
Cu4     Cu   0.73972 0.73608 0.77469 1.000
O5      O    0.48397 0.49083 0.49319 1.000
O6      O    0.99179 0.00732 0.00754 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23424 0.22093 0.72986 1.000
Cu2     Cu   0.77118 0.28065 0.26449 1.000
Cu3     Cu   0.26139 0.76388 0.22958 1.000
Cu4     Cu   0.73901 0.7353 0.77563 1.000
O5      O    0.48423 0.49115 0.49485 1.000
O6      O    0.99266 0.00584 0.00689 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23363 0.21983 0.72888 1.000
Cu2     Cu   0.7719 0.28209 0.26523 1.000
Cu3     Cu   0.26173 0.76456 0.22865 1.000
Cu4     Cu   0.7383 0.73454 0.77654 1.000
O5      O    0.48448 0.49157 0.49658 1.000
O6      O    0.99346 0.00438 0.00623 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23304 0.21877 0.72789 1.000
Cu2     Cu   0.77261 0.2835 0.26593 1.000
Cu3     Cu   0.26208 0.76521 0.22776 1.000
Cu4     Cu   0.73758 0.73377 0.77743 1.000
O5      O    0.48473 0.49208 0.49834 1.000
O6      O    0.99416 0.00297 0.00557 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23247 0.21775 0.72692 1.000
Cu2     Cu   0.77332 0.28486 0.26661 1.000
Cu3     Cu   0.26244 0.76581 0.22691 1.000
Cu4     Cu   0.73687 0.73301 0.77829 1.000
O5      O    0.48496 0.4927 0.50012 1.000
O6      O    0.99476 0.00161 0.00492 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23193 0.21677 0.72596 1.000
Cu2     Cu   0.77402 0.28616 0.26726 1.000
Cu3     Cu   0.26281 0.76638 0.22611 1.000
Cu4     Cu   0.73616 0.73227 0.77911 1.000
O5      O    0.48516 0.49339 0.5019 1.000
O6      O    0.99524 0.00034 0.00429 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23142 0.21583 0.72501 1.000
Cu2     Cu   0.77472 0.28741 0.26787 1.000
Cu3     Cu   0.2632 0.76689 0.22537 1.000
Cu4     Cu   0.73546 0.73154 0.7799 1.000
O5      O    0.48534 0.49417 0.50366 1.000
O6      O    0.99559 0.99917 0.00367 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23094 0.21494 0.72408 1.000
Cu2     Cu   0.77541 0.2886 0.26844 1.000
Cu3     Cu   0.2636 0.76736 0.22469 1.000
Cu4     Cu   0.73477 0.73083 0.78067 1.000
O5      O    0.48548 0.49501 0.50538 1.000
O6      O    0.99579 0.99811 0.00307 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23048 0.2141 0.72316 1.000
Cu2     Cu   0.77608 0.28972 0.26897 1.000
Cu3     Cu   0.26401 0.76778 0.22406 1.000
Cu4     Cu   0.7341 0.73014 0.7814 1.000
O5      O    0.48559 0.49591 0.50705 1.000
O6      O    0.99585 0.99717 0.00249 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23005 0.2133 0.72226 1.000
Cu2     Cu   0.77675 0.2908 0.26947 1.000
Cu3     Cu   0.26444 0.76815 0.22349 1.000
Cu4     Cu   0.73343 0.72946 0.78211 1.000
O5      O    0.48565 0.49687 0.50866 1.000
O6      O    0.99576 0.99634 0.00194 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22965 0.21254 0.72137 1.000
Cu2     Cu   0.77741 0.29182 0.26994 1.000
Cu3     Cu   0.26489 0.76848 0.22298 1.000
Cu4     Cu   0.73278 0.7288 0.78279 1.000
O5      O    0.48567 0.49787 0.5102 1.000
O6      O    0.99552 0.99564 0.0014 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22927 0.21182 0.72049 1.000
Cu2     Cu   0.77806 0.29279 0.27038 1.000
Cu3     Cu   0.26536 0.76875 0.22252 1.000
Cu4     Cu   0.73215 0.72816 0.78345 1.000
O5      O    0.48565 0.49889 0.51165 1.000
O6      O    0.99514 0.99506 0.00089 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22892 0.21114 0.71963 1.000
Cu2     Cu   0.77871 0.29371 0.27078 1.000
Cu3     Cu   0.26584 0.76898 0.22212 1.000
Cu4     Cu   0.73152 0.72754 0.78409 1.000
O5      O    0.48558 0.49995 0.51302 1.000
O6      O    0.99462 0.99459 0.00041 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22859 0.21049 0.71877 1.000
Cu2     Cu   0.77935 0.29459 0.27116 1.000
Cu3     Cu   0.26634 0.76917 0.22177 1.000
Cu4     Cu   0.73091 0.72694 0.78472 1.000
O5      O    0.48546 0.50102 0.51431 1.000
O6      O    0.99396 0.99425 0.99994 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22827 0.20988 0.71791 1.000
Cu2     Cu   0.77999 0.29543 0.27152 1.000
Cu3     Cu   0.26686 0.76932 0.22146 1.000
Cu4     Cu   0.7303 0.72635 0.78533 1.000
O5      O    0.48529 0.50211 0.51549 1.000
O6      O    0.99317 0.99402 0.9995 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22798 0.2093 0.71705 1.000
Cu2     Cu   0.78062 0.29624 0.27186 1.000
Cu3     Cu   0.2674 0.76943 0.2212 1.000
Cu4     Cu   0.72971 0.72577 0.78595 1.000
O5      O    0.48506 0.50319 0.51657 1.000
O6      O    0.99225 0.99391 0.99909 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2277 0.20873 0.71619 1.000
Cu2     Cu   0.78126 0.29702 0.27217 1.000
Cu3     Cu   0.26797 0.7695 0.22099 1.000
Cu4     Cu   0.72912 0.72521 0.78656 1.000
O5      O    0.48478 0.50427 0.51754 1.000
O6      O    0.99121 0.9939 0.99872 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22743 0.2082 0.71532 1.000
Cu2     Cu   0.7819 0.29778 0.27247 1.000
Cu3     Cu   0.26855 0.76954 0.22081 1.000
Cu4     Cu   0.72853 0.72465 0.78717 1.000
O5      O    0.48444 0.50534 0.51841 1.000
O6      O    0.99006 0.994 0.99837 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22718 0.20768 0.71444 1.000
Cu2     Cu   0.78254 0.29851 0.27275 1.000
Cu3     Cu   0.26916 0.76955 0.22068 1.000
Cu4     Cu   0.72795 0.72411 0.78779 1.000
O5      O    0.48404 0.5064 0.51916 1.000
O6      O    0.9888 0.99421 0.99806 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22694 0.20718 0.71355 1.000
Cu2     Cu   0.78319 0.29923 0.27303 1.000
Cu3     Cu   0.2698 0.76953 0.22057 1.000
Cu4     Cu   0.72737 0.72357 0.78842 1.000
O5      O    0.48357 0.50743 0.5198 1.000
O6      O    0.98744 0.99451 0.9978 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2267 0.20669 0.71264 1.000
Cu2     Cu   0.78385 0.29994 0.27329 1.000
Cu3     Cu   0.27045 0.76948 0.22051 1.000
Cu4     Cu   0.72679 0.72304 0.78906 1.000
O5      O    0.48305 0.50844 0.52031 1.000
O6      O    0.98599 0.99492 0.99758 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22648 0.20622 0.71171 1.000
Cu2     Cu   0.78452 0.30065 0.27354 1.000
Cu3     Cu   0.27113 0.76941 0.22047 1.000
Cu4     Cu   0.72621 0.72251 0.78972 1.000
O5      O    0.48245 0.50942 0.52069 1.000
O6      O    0.98445 0.99541 0.99741 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22626 0.20575 0.71076 1.000
Cu2     Cu   0.7852 0.30135 0.27378 1.000
Cu3     Cu   0.27183 0.76931 0.22046 1.000
Cu4     Cu   0.72562 0.72199 0.79041 1.000
O5      O    0.4818 0.51036 0.52094 1.000
O6      O    0.98283 0.99601 0.99729 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22604 0.2053 0.70977 1.000
Cu2     Cu   0.7859 0.30204 0.27402 1.000
Cu3     Cu   0.27256 0.76919 0.22049 1.000
Cu4     Cu   0.72502 0.72146 0.79112 1.000
O5      O    0.48107 0.51125 0.52106 1.000
O6      O    0.98114 0.9967 0.99723 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22583 0.20485 0.70876 1.000
Cu2     Cu   0.78661 0.30274 0.27426 1.000
Cu3     Cu   0.27331 0.76906 0.22053 1.000
Cu4     Cu   0.72442 0.72094 0.79186 1.000
O5      O    0.48028 0.5121 0.52103 1.000
O6      O    0.97939 0.99748 0.99723 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22561 0.2044 0.7077 1.000
Cu2     Cu   0.78733 0.30345 0.27449 1.000
Cu3     Cu   0.27409 0.7689 0.22061 1.000
Cu4     Cu   0.7238 0.72041 0.79263 1.000
O5      O    0.47942 0.51289 0.52087 1.000
O6      O    0.97758 0.99835 0.9973 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2254 0.20396 0.70661 1.000
Cu2     Cu   0.78808 0.30417 0.27472 1.000
Cu3     Cu   0.27488 0.76873 0.2207 1.000
Cu4     Cu   0.72316 0.71988 0.79344 1.000
O5      O    0.47851 0.51363 0.52057 1.000
O6      O    0.97574 0.99931 0.99744 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22517 0.20351 0.70548 1.000
Cu2     Cu   0.78885 0.30491 0.27495 1.000
Cu3     Cu   0.27571 0.76854 0.22081 1.000
Cu4     Cu   0.72251 0.71935 0.79428 1.000
O5      O    0.47753 0.51429 0.52011 1.000
O6      O    0.97386 0.00036 0.99765 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22495 0.20307 0.7043 1.000
Cu2     Cu   0.78963 0.30566 0.27519 1.000
Cu3     Cu   0.27655 0.76835 0.22094 1.000
Cu4     Cu   0.72184 0.71881 0.79517 1.000
O5      O    0.47651 0.51488 0.51952 1.000
O6      O    0.97196 0.0015 0.99794 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22472 0.20262 0.70308 1.000
Cu2     Cu   0.79044 0.30643 0.27542 1.000
Cu3     Cu   0.27742 0.76814 0.22109 1.000
Cu4     Cu   0.72114 0.71826 0.7961 1.000
O5      O    0.47544 0.51538 0.51878 1.000
O6      O    0.97007 0.00272 0.99831 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22448 0.20216 0.70181 1.000
Cu2     Cu   0.79127 0.30722 0.27567 1.000
Cu3     Cu   0.27829 0.76793 0.22125 1.000
Cu4     Cu   0.72043 0.7177 0.79707 1.000
O5      O    0.47435 0.5158 0.51791 1.000
O6      O    0.96819 0.00401 0.99875 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22423 0.2017 0.7005 1.000
Cu2     Cu   0.79212 0.30803 0.27591 1.000
Cu3     Cu   0.27919 0.76772 0.22142 1.000
Cu4     Cu   0.71968 0.71714 0.79809 1.000
O5      O    0.47323 0.51611 0.51692 1.000
O6      O    0.96634 0.00538 0.99927 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22397 0.20124 0.69914 1.000
Cu2     Cu   0.79299 0.30887 0.27617 1.000
Cu3     Cu   0.28009 0.7675 0.2216 1.000
Cu4     Cu   0.71891 0.71656 0.79915 1.000
O5      O    0.47212 0.51632 0.5158 1.000
O6      O    0.96454 0.00681 0.99987 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22369 0.20076 0.69774 1.000
Cu2     Cu   0.79387 0.30974 0.27642 1.000
Cu3     Cu   0.28099 0.7673 0.22177 1.000
Cu4     Cu   0.71811 0.71598 0.80025 1.000
O5      O    0.47101 0.51641 0.51458 1.000
O6      O    0.96281 0.00828 0.00053 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2234 0.20029 0.6963 1.000
Cu2     Cu   0.79476 0.31063 0.27669 1.000
Cu3     Cu   0.28189 0.7671 0.22195 1.000
Cu4     Cu   0.71729 0.7154 0.8014 1.000
O5      O    0.46995 0.51638 0.51328 1.000
O6      O    0.96118 0.00979 0.00124 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2231 0.1998 0.69483 1.000
Cu2     Cu   0.79566 0.31154 0.27696 1.000
Cu3     Cu   0.28278 0.76692 0.22213 1.000
Cu4     Cu   0.71643 0.7148 0.80258 1.000
O5      O    0.46893 0.51623 0.5119 1.000
O6      O    0.95967 0.01132 0.00201 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22277 0.19931 0.69333 1.000
Cu2     Cu   0.79657 0.31247 0.27725 1.000
Cu3     Cu   0.28366 0.76676 0.22229 1.000
Cu4     Cu   0.71556 0.71421 0.80378 1.000
O5      O    0.468 0.51594 0.51048 1.000
O6      O    0.95829 0.01286 0.00281 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22244 0.19881 0.69181 1.000
Cu2     Cu   0.79747 0.31343 0.27754 1.000
Cu3     Cu   0.28451 0.76662 0.22245 1.000
Cu4     Cu   0.71466 0.71361 0.80502 1.000
O5      O    0.46715 0.51551 0.50904 1.000
O6      O    0.95706 0.01438 0.00363 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22208 0.19832 0.69028 1.000
Cu2     Cu   0.79837 0.3144 0.27783 1.000
Cu3     Cu   0.28534 0.76651 0.22258 1.000
Cu4     Cu   0.71374 0.71301 0.80627 1.000
O5      O    0.46642 0.51494 0.50759 1.000
O6      O    0.95601 0.01587 0.00445 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22171 0.19781 0.68874 1.000
Cu2     Cu   0.79926 0.3154 0.27814 1.000
Cu3     Cu   0.28612 0.76643 0.2227 1.000
Cu4     Cu   0.71281 0.71242 0.80755 1.000
O5      O    0.46583 0.51423 0.50616 1.000
O6      O    0.95514 0.01731 0.00528 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22132 0.19731 0.6872 1.000
Cu2     Cu   0.80013 0.3164 0.27845 1.000
Cu3     Cu   0.28686 0.76639 0.22279 1.000
Cu4     Cu   0.71186 0.71183 0.80883 1.000
O5      O    0.46538 0.51339 0.50478 1.000
O6      O    0.95447 0.01868 0.00608 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22092 0.1968 0.68567 1.000
Cu2     Cu   0.80099 0.31742 0.27877 1.000
Cu3     Cu   0.28756 0.76638 0.22286 1.000
Cu4     Cu   0.7109 0.71125 0.81011 1.000
O5      O    0.46509 0.51241 0.50346 1.000
O6      O    0.95402 0.01997 0.00685 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2205 0.19629 0.68415 1.000
Cu2     Cu   0.80182 0.31844 0.27909 1.000
Cu3     Cu   0.2882 0.76642 0.2229 1.000
Cu4     Cu   0.70994 0.71068 0.8114 1.000
O5      O    0.46496 0.5113 0.50221 1.000
O6      O    0.95377 0.02116 0.00756 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22007 0.19578 0.68266 1.000
Cu2     Cu   0.80263 0.31947 0.27942 1.000
Cu3     Cu   0.28879 0.76649 0.22291 1.000
Cu4     Cu   0.70897 0.71012 0.81267 1.000
O5      O    0.46502 0.51007 0.50107 1.000
O6      O    0.95375 0.02223 0.00822 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21962 0.19528 0.68119 1.000
Cu2     Cu   0.80342 0.3205 0.27975 1.000
Cu3     Cu   0.28932 0.76661 0.22289 1.000
Cu4     Cu   0.708 0.70958 0.81394 1.000
O5      O    0.46524 0.50873 0.50002 1.000
O6      O    0.95394 0.02319 0.00881 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21916 0.19477 0.67975 1.000
Cu2     Cu   0.80417 0.32153 0.28008 1.000
Cu3     Cu   0.28978 0.76676 0.22285 1.000
Cu4     Cu   0.70703 0.70905 0.8152 1.000
O5      O    0.46565 0.50729 0.49909 1.000
O6      O    0.95435 0.02401 0.00933 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21869 0.19426 0.67834 1.000
Cu2     Cu   0.8049 0.32256 0.28041 1.000
Cu3     Cu   0.29019 0.76696 0.22278 1.000
Cu4     Cu   0.70606 0.70854 0.81644 1.000
O5      O    0.46622 0.50577 0.49829 1.000
O6      O    0.95498 0.0247 0.00976 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2182 0.19375 0.67698 1.000
Cu2     Cu   0.8056 0.32359 0.28074 1.000
Cu3     Cu   0.29053 0.7672 0.22268 1.000
Cu4     Cu   0.70511 0.70805 0.81766 1.000
O5      O    0.46696 0.50417 0.4976 1.000
O6      O    0.95582 0.02525 0.0101 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2177 0.19324 0.67565 1.000
Cu2     Cu   0.80627 0.32461 0.28107 1.000
Cu3     Cu   0.29082 0.76748 0.22256 1.000
Cu4     Cu   0.70416 0.70757 0.81886 1.000
O5      O    0.46786 0.50252 0.49704 1.000
O6      O    0.95687 0.02565 0.01036 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2172 0.19273 0.67436 1.000
Cu2     Cu   0.80692 0.32562 0.28139 1.000
Cu3     Cu   0.29104 0.7678 0.22241 1.000
Cu4     Cu   0.70322 0.70712 0.82005 1.000
O5      O    0.4689 0.50084 0.4966 1.000
O6      O    0.95812 0.02592 0.01052 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21668 0.19222 0.67311 1.000
Cu2     Cu   0.80755 0.32661 0.28171 1.000
Cu3     Cu   0.29121 0.76814 0.22225 1.000
Cu4     Cu   0.70229 0.70668 0.8212 1.000
O5      O    0.47007 0.49913 0.49628 1.000
O6      O    0.95955 0.02604 0.0106 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21615 0.19171 0.67191 1.000
Cu2     Cu   0.80815 0.32759 0.28201 1.000
Cu3     Cu   0.29132 0.76852 0.22207 1.000
Cu4     Cu   0.70138 0.70627 0.82234 1.000
O5      O    0.47135 0.49742 0.49607 1.000
O6      O    0.96116 0.02602 0.01058 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21561 0.1912 0.67075 1.000
Cu2     Cu   0.80874 0.32856 0.2823 1.000
Cu3     Cu   0.29137 0.76893 0.22187 1.000
Cu4     Cu   0.70048 0.70588 0.82345 1.000
O5      O    0.47274 0.49573 0.49598 1.000
O6      O    0.96294 0.02586 0.01049 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21507 0.19069 0.66964 1.000
Cu2     Cu   0.8093 0.3295 0.28257 1.000
Cu3     Cu   0.29137 0.76936 0.22167 1.000
Cu4     Cu   0.69959 0.70551 0.82454 1.000
O5      O    0.47421 0.49407 0.49599 1.000
O6      O    0.96488 0.02558 0.01032 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21452 0.19018 0.66857 1.000
Cu2     Cu   0.80986 0.33041 0.28282 1.000
Cu3     Cu   0.29132 0.76982 0.22146 1.000
Cu4     Cu   0.69873 0.70516 0.8256 1.000
O5      O    0.47575 0.49246 0.49611 1.000
O6      O    0.96695 0.02518 0.01007 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21397 0.18966 0.66755 1.000
Cu2     Cu   0.8104 0.3313 0.28304 1.000
Cu3     Cu   0.29122 0.77029 0.22124 1.000
Cu4     Cu   0.69789 0.70483 0.82663 1.000
O5      O    0.47733 0.49092 0.49633 1.000
O6      O    0.96915 0.02465 0.00975 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21342 0.18915 0.66658 1.000
Cu2     Cu   0.81093 0.33216 0.28324 1.000
Cu3     Cu   0.29108 0.77077 0.22103 1.000
Cu4     Cu   0.69706 0.70452 0.82764 1.000
O5      O    0.47893 0.48947 0.49664 1.000
O6      O    0.97146 0.02402 0.00937 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21286 0.18864 0.66565 1.000
Cu2     Cu   0.81146 0.33298 0.28341 1.000
Cu3     Cu   0.2909 0.77127 0.22081 1.000
Cu4     Cu   0.69626 0.70424 0.82862 1.000
O5      O    0.48055 0.48811 0.49704 1.000
O6      O    0.97387 0.02329 0.00893 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21231 0.18813 0.66477 1.000
Cu2     Cu   0.81199 0.33377 0.28355 1.000
Cu3     Cu   0.29067 0.77177 0.2206 1.000
Cu4     Cu   0.69548 0.70398 0.82958 1.000
O5      O    0.48215 0.48686 0.49753 1.000
O6      O    0.97635 0.02247 0.00845 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21175 0.18762 0.66393 1.000
Cu2     Cu   0.81252 0.33452 0.28365 1.000
Cu3     Cu   0.29041 0.77228 0.2204 1.000
Cu4     Cu   0.69472 0.70374 0.83051 1.000
O5      O    0.48372 0.48573 0.4981 1.000
O6      O    0.9789 0.02157 0.00792 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2112 0.18712 0.66313 1.000
Cu2     Cu   0.81306 0.33523 0.28371 1.000
Cu3     Cu   0.29012 0.77279 0.22021 1.000
Cu4     Cu   0.69399 0.70352 0.83142 1.000
O5      O    0.48524 0.48473 0.49875 1.000
O6      O    0.9815 0.0206 0.00735 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21066 0.18661 0.66237 1.000
Cu2     Cu   0.81361 0.3359 0.28373 1.000
Cu3     Cu   0.28979 0.77329 0.22003 1.000
Cu4     Cu   0.69328 0.70333 0.8323 1.000
O5      O    0.4867 0.48386 0.49947 1.000
O6      O    0.98413 0.01956 0.00674 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21012 0.18611 0.66165 1.000
Cu2     Cu   0.81417 0.33653 0.28371 1.000
Cu3     Cu   0.28944 0.77379 0.21987 1.000
Cu4     Cu   0.6926 0.70316 0.83316 1.000
O5      O    0.48808 0.48314 0.50027 1.000
O6      O    0.98677 0.01847 0.00611 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20959 0.18561 0.66096 1.000
Cu2     Cu   0.81474 0.33712 0.28364 1.000
Cu3     Cu   0.28906 0.77429 0.21973 1.000
Cu4     Cu   0.69195 0.70301 0.834 1.000
O5      O    0.48938 0.48257 0.50114 1.000
O6      O    0.98942 0.01732 0.00546 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20906 0.18512 0.66031 1.000
Cu2     Cu   0.81534 0.33766 0.28353 1.000
Cu3     Cu   0.28866 0.77477 0.21961 1.000
Cu4     Cu   0.69132 0.70288 0.83483 1.000
O5      O    0.49058 0.48214 0.50208 1.000
O6      O    0.99205 0.01613 0.00477 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20854 0.18462 0.65969 1.000
Cu2     Cu   0.81595 0.33816 0.28336 1.000
Cu3     Cu   0.28823 0.77525 0.21951 1.000
Cu4     Cu   0.69071 0.70278 0.83563 1.000
O5      O    0.49168 0.48187 0.50307 1.000
O6      O    0.99466 0.01491 0.00407 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20804 0.18413 0.6591 1.000
Cu2     Cu   0.81659 0.33863 0.28315 1.000
Cu3     Cu   0.28779 0.77571 0.21945 1.000
Cu4     Cu   0.69013 0.7027 0.83642 1.000
O5      O    0.49266 0.48175 0.50413 1.000
O6      O    0.99722 0.01367 0.00334 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20754 0.18364 0.65853 1.000
Cu2     Cu   0.81725 0.33904 0.28288 1.000
Cu3     Cu   0.28733 0.77615 0.21941 1.000
Cu4     Cu   0.68958 0.70263 0.8372 1.000
O5      O    0.49353 0.48178 0.50524 1.000
O6      O    0.99972 0.0124 0.0026 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20705 0.18315 0.65798 1.000
Cu2     Cu   0.81794 0.33942 0.28256 1.000
Cu3     Cu   0.28685 0.77658 0.21941 1.000
Cu4     Cu   0.68905 0.7026 0.83797 1.000
O5      O    0.49427 0.48196 0.5064 1.000
O6      O    0.00216 0.01111 0.00183 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20658 0.18266 0.65746 1.000
Cu2     Cu   0.81867 0.33976 0.28219 1.000
Cu3     Cu   0.28636 0.77698 0.21944 1.000
Cu4     Cu   0.68854 0.70259 0.83874 1.000
O5      O    0.49489 0.48229 0.50761 1.000
O6      O    0.00451 0.00981 0.00104 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20612 0.18217 0.65694 1.000
Cu2     Cu   0.81942 0.34005 0.28175 1.000
Cu3     Cu   0.28586 0.77736 0.21952 1.000
Cu4     Cu   0.68806 0.7026 0.8395 1.000
O5      O    0.49539 0.48277 0.50885 1.000
O6      O    0.00676 0.00851 0.00021 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20566 0.18169 0.65644 1.000
Cu2     Cu   0.82021 0.34031 0.28126 1.000
Cu3     Cu   0.28535 0.77772 0.21964 1.000
Cu4     Cu   0.68761 0.70264 0.84026 1.000
O5      O    0.49577 0.4834 0.51013 1.000
O6      O    0.0089 0.0072 0.99936 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20522 0.1812 0.65595 1.000
Cu2     Cu   0.82103 0.34053 0.28071 1.000
Cu3     Cu   0.28483 0.77805 0.21982 1.000
Cu4     Cu   0.68717 0.70271 0.84103 1.000
O5      O    0.49602 0.48418 0.51143 1.000
O6      O    0.01091 0.00589 0.99847 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2048 0.18072 0.65547 1.000
Cu2     Cu   0.82189 0.34072 0.28009 1.000
Cu3     Cu   0.2843 0.77835 0.22005 1.000
Cu4     Cu   0.68677 0.70281 0.8418 1.000
O5      O    0.49614 0.4851 0.51275 1.000
O6      O    0.01277 0.00459 0.99754 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20439 0.18023 0.65499 1.000
Cu2     Cu   0.8228 0.34087 0.27941 1.000
Cu3     Cu   0.28376 0.77862 0.22034 1.000
Cu4     Cu   0.68638 0.70294 0.84259 1.000
O5      O    0.49615 0.48616 0.51408 1.000
O6      O    0.01447 0.0033 0.99656 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20399 0.17974 0.6545 1.000
Cu2     Cu   0.82374 0.34098 0.27865 1.000
Cu3     Cu   0.28321 0.77885 0.2207 1.000
Cu4     Cu   0.68603 0.7031 0.84339 1.000
O5      O    0.49604 0.48736 0.5154 1.000
O6      O    0.016 0.00203 0.99553 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20361 0.17926 0.65401 1.000
Cu2     Cu   0.82473 0.34106 0.27783 1.000
Cu3     Cu   0.28266 0.77905 0.22114 1.000
Cu4     Cu   0.6857 0.7033 0.84421 1.000
O5      O    0.49581 0.4887 0.51672 1.000
O6      O    0.01733 0.00077 0.99444 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20324 0.17877 0.65352 1.000
Cu2     Cu   0.82577 0.3411 0.27693 1.000
Cu3     Cu   0.2821 0.7792 0.22166 1.000
Cu4     Cu   0.6854 0.70353 0.84506 1.000
O5      O    0.49545 0.49018 0.518 1.000
O6      O    0.01845 0.99952 0.99329 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20289 0.17828 0.65301 1.000
Cu2     Cu   0.82686 0.3411 0.27595 1.000
Cu3     Cu   0.28153 0.7793 0.22226 1.000
Cu4     Cu   0.68512 0.70381 0.84593 1.000
O5      O    0.49498 0.49179 0.51926 1.000
O6      O    0.01934 0.9983 0.99206 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20256 0.1778 0.65249 1.000
Cu2     Cu   0.82799 0.34107 0.27488 1.000
Cu3     Cu   0.28095 0.77936 0.22296 1.000
Cu4     Cu   0.68488 0.70413 0.84683 1.000
O5      O    0.49439 0.49354 0.52047 1.000
O6      O    0.01998 0.9971 0.99077 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20225 0.17731 0.65196 1.000
Cu2     Cu   0.82917 0.34101 0.27374 1.000
Cu3     Cu   0.28037 0.77937 0.22377 1.000
Cu4     Cu   0.68467 0.7045 0.84776 1.000
O5      O    0.49368 0.4954 0.52161 1.000
O6      O    0.02036 0.99592 0.98941 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20197 0.17684 0.65141 1.000
Cu2     Cu   0.83041 0.34091 0.2725 1.000
Cu3     Cu   0.27978 0.77933 0.22468 1.000
Cu4     Cu   0.68449 0.70491 0.84873 1.000
O5      O    0.49286 0.49739 0.52268 1.000
O6      O    0.02046 0.99476 0.98798 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20172 0.17636 0.65084 1.000
Cu2     Cu   0.83169 0.34077 0.27118 1.000
Cu3     Cu   0.27918 0.77923 0.2257 1.000
Cu4     Cu   0.68435 0.70538 0.84973 1.000
O5      O    0.49192 0.49948 0.52366 1.000
O6      O    0.02027 0.99362 0.98649 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2015 0.1759 0.65025 1.000
Cu2     Cu   0.83301 0.3406 0.26977 1.000
Cu3     Cu   0.27857 0.77907 0.22683 1.000
Cu4     Cu   0.68424 0.7059 0.85076 1.000
O5      O    0.49088 0.50166 0.52454 1.000
O6      O    0.01977 0.99251 0.98496 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2013 0.17546 0.64964 1.000
Cu2     Cu   0.83437 0.34039 0.26829 1.000
Cu3     Cu   0.27796 0.77886 0.22807 1.000
Cu4     Cu   0.68418 0.70647 0.85182 1.000
O5      O    0.48974 0.50391 0.5253 1.000
O6      O    0.01898 0.99142 0.98338 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20115 0.17503 0.64901 1.000
Cu2     Cu   0.83575 0.34015 0.26673 1.000
Cu3     Cu   0.27733 0.77859 0.22941 1.000
Cu4     Cu   0.68415 0.70709 0.8529 1.000
O5      O    0.48852 0.50621 0.52593 1.000
O6      O    0.01788 0.99036 0.9818 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20104 0.17463 0.64838 1.000
Cu2     Cu   0.83715 0.33987 0.26511 1.000
Cu3     Cu   0.2767 0.77827 0.23085 1.000
Cu4     Cu   0.68416 0.70776 0.85399 1.000
O5      O    0.48723 0.50852 0.52643 1.000
O6      O    0.0165 0.98933 0.98022 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20097 0.17426 0.64773 1.000
Cu2     Cu   0.83856 0.33956 0.26344 1.000
Cu3     Cu   0.27607 0.77791 0.23236 1.000
Cu4     Cu   0.68422 0.70847 0.85509 1.000
O5      O    0.48588 0.51083 0.52678 1.000
O6      O    0.01486 0.98834 0.97869 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20094 0.17393 0.64709 1.000
Cu2     Cu   0.83995 0.33923 0.26174 1.000
Cu3     Cu   0.27543 0.7775 0.23393 1.000
Cu4     Cu   0.6843 0.70921 0.85618 1.000
O5      O    0.4845 0.51308 0.527 1.000
O6      O    0.013 0.9874 0.97722 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20096 0.17364 0.64646 1.000
Cu2     Cu   0.84131 0.33887 0.26002 1.000
Cu3     Cu   0.2748 0.77706 0.23554 1.000
Cu4     Cu   0.68442 0.70998 0.85724 1.000
O5      O    0.48311 0.51525 0.52708 1.000
O6      O    0.01095 0.98651 0.97585 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20102 0.17339 0.64584 1.000
Cu2     Cu   0.84263 0.3385 0.25832 1.000
Cu3     Cu   0.27417 0.7766 0.23717 1.000
Cu4     Cu   0.68456 0.71076 0.85827 1.000
O5      O    0.48174 0.5173 0.52704 1.000
O6      O    0.00877 0.98568 0.9746 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20113 0.17319 0.64524 1.000
Cu2     Cu   0.8439 0.33811 0.25663 1.000
Cu3     Cu   0.27354 0.77612 0.23879 1.000
Cu4     Cu   0.68473 0.71153 0.85924 1.000
O5      O    0.48041 0.51921 0.52689 1.000
O6      O    0.0065 0.98493 0.97349 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20127 0.17304 0.64467 1.000
Cu2     Cu   0.84509 0.33771 0.25499 1.000
Cu3     Cu   0.27292 0.77563 0.24039 1.000
Cu4     Cu   0.68491 0.7123 0.86015 1.000
O5      O    0.47914 0.52094 0.52665 1.000
O6      O    0.0042 0.98425 0.97255 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20145 0.17294 0.64413 1.000
Cu2     Cu   0.84621 0.33731 0.2534 1.000
Cu3     Cu   0.27231 0.77514 0.24194 1.000
Cu4     Cu   0.68509 0.71306 0.861 1.000
O5      O    0.47796 0.52248 0.52635 1.000
O6      O    0.00191 0.98367 0.97179 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20167 0.17288 0.64363 1.000
Cu2     Cu   0.84725 0.33691 0.25187 1.000
Cu3     Cu   0.2717 0.77466 0.24344 1.000
Cu4     Cu   0.68528 0.71379 0.86177 1.000
O5      O    0.47687 0.52382 0.526 1.000
O6      O    0.99968 0.98318 0.97119 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20191 0.17287 0.64317 1.000
Cu2     Cu   0.84822 0.3365 0.2504 1.000
Cu3     Cu   0.2711 0.77419 0.24487 1.000
Cu4     Cu   0.68546 0.71449 0.86246 1.000
O5      O    0.4759 0.52494 0.52562 1.000
O6      O    0.99754 0.9828 0.97078 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20218 0.1729 0.64275 1.000
Cu2     Cu   0.84909 0.3361 0.249 1.000
Cu3     Cu   0.2705 0.77374 0.24623 1.000
Cu4     Cu   0.68563 0.71516 0.86308 1.000
O5      O    0.47504 0.52586 0.52524 1.000
O6      O    0.99553 0.98253 0.97055 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20247 0.17297 0.64237 1.000
Cu2     Cu   0.8499 0.33569 0.24767 1.000
Cu3     Cu   0.26991 0.7733 0.24751 1.000
Cu4     Cu   0.68579 0.71579 0.86362 1.000
O5      O    0.47431 0.52657 0.52486 1.000
O6      O    0.99366 0.98237 0.97049 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20278 0.17307 0.64203 1.000
Cu2     Cu   0.85063 0.33529 0.24639 1.000
Cu3     Cu   0.26931 0.77289 0.24872 1.000
Cu4     Cu   0.68593 0.71638 0.86408 1.000
O5      O    0.47371 0.52707 0.52451 1.000
O6      O    0.99195 0.98233 0.97059 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20312 0.17322 0.64173 1.000
Cu2     Cu   0.85128 0.33489 0.24517 1.000
Cu3     Cu   0.2687 0.77249 0.24987 1.000
Cu4     Cu   0.68605 0.71694 0.86447 1.000
O5      O    0.47324 0.52736 0.5242 1.000
O6      O    0.99041 0.98241 0.97085 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20347 0.17339 0.64147 1.000
Cu2     Cu   0.85188 0.33449 0.24401 1.000
Cu3     Cu   0.26809 0.77211 0.25094 1.000
Cu4     Cu   0.68615 0.71747 0.86479 1.000
O5      O    0.4729 0.52747 0.52392 1.000
O6      O    0.98905 0.98261 0.97127 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20384 0.1736 0.64124 1.000
Cu2     Cu   0.85242 0.33409 0.24289 1.000
Cu3     Cu   0.26746 0.77175 0.25195 1.000
Cu4     Cu   0.68622 0.71795 0.86504 1.000
O5      O    0.47269 0.52739 0.5237 1.000
O6      O    0.98787 0.98293 0.97183 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20422 0.17385 0.64105 1.000
Cu2     Cu   0.8529 0.33369 0.2418 1.000
Cu3     Cu   0.26681 0.77141 0.25291 1.000
Cu4     Cu   0.68626 0.71841 0.86523 1.000
O5      O    0.47261 0.52712 0.52353 1.000
O6      O    0.98687 0.98337 0.97253 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20463 0.17412 0.6409 1.000
Cu2     Cu   0.85333 0.33329 0.24075 1.000
Cu3     Cu   0.26615 0.77109 0.25381 1.000
Cu4     Cu   0.68628 0.71884 0.86535 1.000
O5      O    0.47266 0.52667 0.52342 1.000
O6      O    0.98606 0.98393 0.97336 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20505 0.17442 0.64077 1.000
Cu2     Cu   0.85371 0.33288 0.23973 1.000
Cu3     Cu   0.26546 0.77078 0.25467 1.000
Cu4     Cu   0.68627 0.71924 0.86541 1.000
O5      O    0.47286 0.52605 0.52336 1.000
O6      O    0.98544 0.98462 0.97433 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2055 0.17476 0.64069 1.000
Cu2     Cu   0.85405 0.33246 0.23873 1.000
Cu3     Cu   0.26474 0.77048 0.25548 1.000
Cu4     Cu   0.68624 0.71961 0.86541 1.000
O5      O    0.47318 0.52526 0.52337 1.000
O6      O    0.98499 0.98542 0.97543 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20597 0.17513 0.64063 1.000
Cu2     Cu   0.85435 0.33204 0.23775 1.000
Cu3     Cu   0.26399 0.77019 0.25626 1.000
Cu4     Cu   0.68617 0.71997 0.86534 1.000
O5      O    0.47365 0.5243 0.52343 1.000
O6      O    0.98472 0.98634 0.97666 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20646 0.17553 0.64061 1.000
Cu2     Cu   0.8546 0.33161 0.23677 1.000
Cu3     Cu   0.26321 0.76991 0.25701 1.000
Cu4     Cu   0.68608 0.7203 0.86522 1.000
O5      O    0.47426 0.52317 0.52354 1.000
O6      O    0.98463 0.98737 0.978 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20697 0.17597 0.64063 1.000
Cu2     Cu   0.85482 0.33117 0.23581 1.000
Cu3     Cu   0.26239 0.76963 0.25773 1.000
Cu4     Cu   0.68596 0.72062 0.86503 1.000
O5      O    0.47501 0.52189 0.52369 1.000
O6      O    0.98472 0.9885 0.97947 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20751 0.17644 0.64068 1.000
Cu2     Cu   0.85499 0.33071 0.23485 1.000
Cu3     Cu   0.26153 0.76936 0.25844 1.000
Cu4     Cu   0.68582 0.72093 0.86479 1.000
O5      O    0.47591 0.52044 0.52389 1.000
O6      O    0.98498 0.98973 0.98104 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20808 0.17695 0.64078 1.000
Cu2     Cu   0.85512 0.33025 0.2339 1.000
Cu3     Cu   0.26062 0.76909 0.25913 1.000
Cu4     Cu   0.68566 0.72122 0.86448 1.000
O5      O    0.47696 0.51884 0.52413 1.000
O6      O    0.98541 0.99105 0.98272 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20867 0.17749 0.64091 1.000
Cu2     Cu   0.85521 0.32978 0.23295 1.000
Cu3     Cu   0.25968 0.76881 0.2598 1.000
Cu4     Cu   0.68547 0.72151 0.86411 1.000
O5      O    0.47816 0.51709 0.52438 1.000
O6      O    0.98601 0.99245 0.98449 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2093 0.17807 0.64109 1.000
Cu2     Cu   0.85525 0.32931 0.232 1.000
Cu3     Cu   0.25869 0.76853 0.26047 1.000
Cu4     Cu   0.68525 0.7218 0.86367 1.000
O5      O    0.47951 0.5152 0.52465 1.000
O6      O    0.98676 0.9939 0.98634 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.20995 0.1787 0.64131 1.000
Cu2     Cu   0.85524 0.32882 0.23106 1.000
Cu3     Cu   0.25766 0.76824 0.26114 1.000
Cu4     Cu   0.68503 0.72208 0.86318 1.000
O5      O    0.48102 0.51319 0.52493 1.000
O6      O    0.98768 0.9954 0.98825 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21063 0.17935 0.64157 1.000
Cu2     Cu   0.85519 0.32833 0.23012 1.000
Cu3     Cu   0.25659 0.76794 0.2618 1.000
Cu4     Cu   0.68478 0.72236 0.86262 1.000
O5      O    0.48269 0.51106 0.52519 1.000
O6      O    0.98873 0.99692 0.99021 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21134 0.18004 0.64189 1.000
Cu2     Cu   0.85508 0.32785 0.2292 1.000
Cu3     Cu   0.25549 0.76763 0.26247 1.000
Cu4     Cu   0.68453 0.72266 0.862 1.000
O5      O    0.4845 0.50883 0.52543 1.000
O6      O    0.98994 0.99842 0.99219 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21207 0.18077 0.64225 1.000
Cu2     Cu   0.85492 0.32736 0.2283 1.000
Cu3     Cu   0.25436 0.7673 0.26314 1.000
Cu4     Cu   0.68426 0.72295 0.86133 1.000
O5      O    0.48646 0.50652 0.52562 1.000
O6      O    0.99127 0.99991 0.99417 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21283 0.18152 0.64266 1.000
Cu2     Cu   0.8547 0.32689 0.22742 1.000
Cu3     Cu   0.2532 0.76696 0.26381 1.000
Cu4     Cu   0.68399 0.72326 0.86059 1.000
O5      O    0.48855 0.50415 0.52576 1.000
O6      O    0.99272 0.00132 0.99611 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2136 0.1823 0.64313 1.000
Cu2     Cu   0.85442 0.32643 0.22657 1.000
Cu3     Cu   0.25202 0.76659 0.26449 1.000
Cu4     Cu   0.68372 0.72357 0.85981 1.000
O5      O    0.49077 0.50175 0.52584 1.000
O6      O    0.99429 0.00266 0.99799 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21439 0.1831 0.64364 1.000
Cu2     Cu   0.85408 0.32598 0.22576 1.000
Cu3     Cu   0.25084 0.76621 0.26518 1.000
Cu4     Cu   0.68345 0.7239 0.85898 1.000
O5      O    0.49311 0.49934 0.52583 1.000
O6      O    0.99594 0.00388 0.99977 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21519 0.18392 0.6442 1.000
Cu2     Cu   0.85368 0.32556 0.22499 1.000
Cu3     Cu   0.24966 0.7658 0.26587 1.000
Cu4     Cu   0.68318 0.72424 0.8581 1.000
O5      O    0.49554 0.49695 0.52573 1.000
O6      O    0.99767 0.00496 0.00143 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.216 0.18474 0.64481 1.000
Cu2     Cu   0.85322 0.32517 0.22427 1.000
Cu3     Cu   0.24849 0.76537 0.26656 1.000
Cu4     Cu   0.68292 0.72459 0.85719 1.000
O5      O    0.49806 0.4946 0.52552 1.000
O6      O    0.99946 0.00589 0.00294 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2168 0.18558 0.64545 1.000
Cu2     Cu   0.85269 0.32482 0.22361 1.000
Cu3     Cu   0.24734 0.76492 0.26726 1.000
Cu4     Cu   0.68268 0.72495 0.85626 1.000
O5      O    0.50063 0.49231 0.5252 1.000
O6      O    0.00129 0.00664 0.00427 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2176 0.18641 0.64614 1.000
Cu2     Cu   0.85211 0.32449 0.22301 1.000
Cu3     Cu   0.24621 0.76445 0.26796 1.000
Cu4     Cu   0.68246 0.72533 0.8553 1.000
O5      O    0.50326 0.49011 0.52477 1.000
O6      O    0.00315 0.00721 0.0054 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2184 0.18724 0.64686 1.000
Cu2     Cu   0.85148 0.32421 0.22247 1.000
Cu3     Cu   0.24513 0.76395 0.26866 1.000
Cu4     Cu   0.68225 0.72571 0.85432 1.000
O5      O    0.50591 0.48802 0.52421 1.000
O6      O    0.00502 0.00759 0.00631 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21918 0.18805 0.64762 1.000
Cu2     Cu   0.85078 0.32396 0.222 1.000
Cu3     Cu   0.24408 0.76344 0.26937 1.000
Cu4     Cu   0.68206 0.72611 0.85333 1.000
O5      O    0.50858 0.48605 0.52353 1.000
O6      O    0.00688 0.00778 0.00701 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.21995 0.18886 0.6484 1.000
Cu2     Cu   0.85005 0.32374 0.22159 1.000
Cu3     Cu   0.24309 0.7629 0.27007 1.000
Cu4     Cu   0.68189 0.72651 0.85233 1.000
O5      O    0.51123 0.48422 0.52273 1.000
O6      O    0.00872 0.00779 0.00747 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2207 0.18965 0.64921 1.000
Cu2     Cu   0.84926 0.32356 0.22124 1.000
Cu3     Cu   0.24215 0.76234 0.27078 1.000
Cu4     Cu   0.68175 0.72692 0.85133 1.000
O5      O    0.51386 0.48252 0.52182 1.000
O6      O    0.01052 0.00763 0.00771 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22144 0.19043 0.65004 1.000
Cu2     Cu   0.84844 0.32342 0.22096 1.000
Cu3     Cu   0.24126 0.76177 0.27148 1.000
Cu4     Cu   0.68163 0.72734 0.85033 1.000
O5      O    0.51645 0.48097 0.52079 1.000
O6      O    0.01226 0.00731 0.00772 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22216 0.19119 0.65089 1.000
Cu2     Cu   0.84758 0.3233 0.22074 1.000
Cu3     Cu   0.24044 0.76117 0.27218 1.000
Cu4     Cu   0.68154 0.72776 0.84934 1.000
O5      O    0.51899 0.47957 0.51966 1.000
O6      O    0.01393 0.00686 0.00752 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22286 0.19193 0.65176 1.000
Cu2     Cu   0.84668 0.3232 0.22057 1.000
Cu3     Cu   0.23967 0.76055 0.27288 1.000
Cu4     Cu   0.68147 0.72819 0.84835 1.000
O5      O    0.52146 0.47832 0.51844 1.000
O6      O    0.01552 0.00628 0.0071 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22354 0.19265 0.65264 1.000
Cu2     Cu   0.84577 0.32313 0.22046 1.000
Cu3     Cu   0.23897 0.75992 0.27358 1.000
Cu4     Cu   0.68142 0.72863 0.84737 1.000
O5      O    0.52385 0.47722 0.51713 1.000
O6      O    0.01702 0.0056 0.0065 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22421 0.19335 0.65353 1.000
Cu2     Cu   0.84483 0.32307 0.22039 1.000
Cu3     Cu   0.23834 0.75927 0.27427 1.000
Cu4     Cu   0.6814 0.72906 0.8464 1.000
O5      O    0.52614 0.47626 0.51576 1.000
O6      O    0.01842 0.00485 0.00572 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22487 0.19404 0.65442 1.000
Cu2     Cu   0.84387 0.32302 0.22037 1.000
Cu3     Cu   0.23776 0.75861 0.27496 1.000
Cu4     Cu   0.6814 0.7295 0.84545 1.000
O5      O    0.52832 0.47546 0.51431 1.000
O6      O    0.01971 0.00402 0.00477 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22551 0.1947 0.65533 1.000
Cu2     Cu   0.84291 0.32298 0.22038 1.000
Cu3     Cu   0.23725 0.75793 0.27564 1.000
Cu4     Cu   0.68142 0.72994 0.8445 1.000
O5      O    0.53039 0.47479 0.51282 1.000
O6      O    0.02088 0.00315 0.00369 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22614 0.19536 0.65623 1.000
Cu2     Cu   0.84193 0.32294 0.22042 1.000
Cu3     Cu   0.23679 0.75724 0.27632 1.000
Cu4     Cu   0.68147 0.73038 0.84356 1.000
O5      O    0.53233 0.47426 0.51129 1.000
O6      O    0.02193 0.00225 0.00248 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22676 0.196 0.65714 1.000
Cu2     Cu   0.84095 0.3229 0.2205 1.000
Cu3     Cu   0.2364 0.75653 0.27699 1.000
Cu4     Cu   0.68154 0.73082 0.84263 1.000
O5      O    0.53413 0.47386 0.50974 1.000
O6      O    0.02286 0.00134 0.00116 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22737 0.19662 0.65804 1.000
Cu2     Cu   0.83997 0.32284 0.22059 1.000
Cu3     Cu   0.23606 0.75581 0.27766 1.000
Cu4     Cu   0.68163 0.73126 0.84171 1.000
O5      O    0.53578 0.47358 0.50817 1.000
O6      O    0.02366 0.00042 0.99975 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22798 0.19724 0.65895 1.000
Cu2     Cu   0.839 0.32278 0.22071 1.000
Cu3     Cu   0.23577 0.75509 0.27832 1.000
Cu4     Cu   0.68174 0.7317 0.8408 1.000
O5      O    0.53728 0.47343 0.5066 1.000
O6      O    0.02432 0.9995 0.99827 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.22859 0.19785 0.65985 1.000
Cu2     Cu   0.83802 0.32271 0.22084 1.000
Cu3     Cu   0.23553 0.75435 0.27897 1.000
Cu4     Cu   0.68187 0.73215 0.83989 1.000
O5      O    0.53862 0.4734 0.50504 1.000
O6      O    0.02486 0.99859 0.99673 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2292 0.19845 0.66076 1.000
Cu2     Cu   0.83706 0.32262 0.22098 1.000
Cu3     Cu   0.23535 0.75361 0.27961 1.000
Cu4     Cu   0.68202 0.73259 0.83899 1.000
O5      O    0.53979 0.47348 0.5035 1.000
O6      O    0.02526 0.9977 0.99516 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2298 0.19904 0.66166 1.000
Cu2     Cu   0.8361 0.3225 0.22112 1.000
Cu3     Cu   0.2352 0.75285 0.28025 1.000
Cu4     Cu   0.68219 0.73303 0.83809 1.000
O5      O    0.54078 0.47367 0.502 1.000
O6      O    0.02555 0.99684 0.99356 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23042 0.19964 0.66255 1.000
Cu2     Cu   0.83516 0.32236 0.22127 1.000
Cu3     Cu   0.23511 0.75209 0.28088 1.000
Cu4     Cu   0.68238 0.73347 0.8372 1.000
O5      O    0.54159 0.47397 0.50053 1.000
O6      O    0.0257 0.99599 0.99194 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23103 0.20023 0.66345 1.000
Cu2     Cu   0.83422 0.3222 0.22142 1.000
Cu3     Cu   0.23505 0.75132 0.28149 1.000
Cu4     Cu   0.68259 0.73391 0.8363 1.000
O5      O    0.54221 0.47437 0.49912 1.000
O6      O    0.02573 0.99518 0.99033 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23166 0.20083 0.66434 1.000
Cu2     Cu   0.8333 0.32201 0.22156 1.000
Cu3     Cu   0.23503 0.75055 0.2821 1.000
Cu4     Cu   0.68281 0.73436 0.8354 1.000
O5      O    0.54265 0.47488 0.49777 1.000
O6      O    0.02564 0.99439 0.98874 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2323 0.20143 0.66523 1.000
Cu2     Cu   0.8324 0.32178 0.22169 1.000
Cu3     Cu   0.23505 0.74977 0.2827 1.000
Cu4     Cu   0.68305 0.7348 0.83449 1.000
O5      O    0.54288 0.47548 0.49649 1.000
O6      O    0.02543 0.99364 0.98717 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23295 0.20203 0.66612 1.000
Cu2     Cu   0.8315 0.32152 0.22182 1.000
Cu3     Cu   0.2351 0.74898 0.28329 1.000
Cu4     Cu   0.68331 0.73524 0.83357 1.000
O5      O    0.54293 0.47619 0.49528 1.000
O6      O    0.02511 0.99291 0.98564 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23362 0.20264 0.66702 1.000
Cu2     Cu   0.83062 0.32123 0.22194 1.000
Cu3     Cu   0.23519 0.74819 0.28387 1.000
Cu4     Cu   0.68359 0.73569 0.83264 1.000
O5      O    0.54277 0.477 0.49415 1.000
O6      O    0.02469 0.99221 0.98416 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2343 0.20327 0.66791 1.000
Cu2     Cu   0.82975 0.3209 0.22204 1.000
Cu3     Cu   0.2353 0.74739 0.28443 1.000
Cu4     Cu   0.68388 0.73614 0.8317 1.000
O5      O    0.54241 0.4779 0.49311 1.000
O6      O    0.02415 0.99154 0.98275 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23501 0.2039 0.66881 1.000
Cu2     Cu   0.8289 0.32052 0.22213 1.000
Cu3     Cu   0.23544 0.74659 0.28498 1.000
Cu4     Cu   0.6842 0.73659 0.83074 1.000
O5      O    0.54185 0.4789 0.49216 1.000
O6      O    0.02352 0.9909 0.9814 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23573 0.20455 0.66971 1.000
Cu2     Cu   0.82806 0.32011 0.2222 1.000
Cu3     Cu   0.23561 0.74578 0.28552 1.000
Cu4     Cu   0.68452 0.73705 0.82976 1.000
O5      O    0.54109 0.47998 0.49131 1.000
O6      O    0.02279 0.99028 0.98012 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23648 0.20521 0.67062 1.000
Cu2     Cu   0.82722 0.31965 0.22225 1.000
Cu3     Cu   0.2358 0.74497 0.28604 1.000
Cu4     Cu   0.68487 0.73751 0.82876 1.000
O5      O    0.54014 0.48116 0.49055 1.000
O6      O    0.02196 0.98969 0.97894 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23725 0.20588 0.67154 1.000
Cu2     Cu   0.8264 0.31915 0.22229 1.000
Cu3     Cu   0.23601 0.74415 0.28654 1.000
Cu4     Cu   0.68523 0.73797 0.82774 1.000
O5      O    0.53899 0.48242 0.4899 1.000
O6      O    0.02105 0.98912 0.97786 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23804 0.20658 0.67247 1.000
Cu2     Cu   0.82558 0.31861 0.22232 1.000
Cu3     Cu   0.23623 0.74334 0.28703 1.000
Cu4     Cu   0.68561 0.73844 0.82669 1.000
O5      O    0.53766 0.48375 0.48936 1.000
O6      O    0.02007 0.98859 0.97688 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23885 0.20728 0.6734 1.000
Cu2     Cu   0.82477 0.31802 0.22232 1.000
Cu3     Cu   0.23648 0.74253 0.28749 1.000
Cu4     Cu   0.686 0.73891 0.82561 1.000
O5      O    0.53616 0.48514 0.48891 1.000
O6      O    0.01902 0.98809 0.97601 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.23969 0.20801 0.67435 1.000
Cu2     Cu   0.82397 0.31738 0.22231 1.000
Cu3     Cu   0.23673 0.74172 0.28793 1.000
Cu4     Cu   0.68642 0.73938 0.82451 1.000
O5      O    0.5345 0.4866 0.48858 1.000
O6      O    0.0179 0.98761 0.97527 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24055 0.20874 0.6753 1.000
Cu2     Cu   0.82317 0.31671 0.22229 1.000
Cu3     Cu   0.23699 0.74093 0.28834 1.000
Cu4     Cu   0.68684 0.73985 0.82338 1.000
O5      O    0.53271 0.48809 0.48835 1.000
O6      O    0.01674 0.98717 0.97466 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24142 0.20949 0.67627 1.000
Cu2     Cu   0.82238 0.31599 0.22225 1.000
Cu3     Cu   0.23726 0.74014 0.28872 1.000
Cu4     Cu   0.68728 0.74033 0.82223 1.000
O5      O    0.53079 0.48962 0.48824 1.000
O6      O    0.01554 0.98677 0.97418 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24231 0.21025 0.67724 1.000
Cu2     Cu   0.82159 0.31523 0.22219 1.000
Cu3     Cu   0.23753 0.73937 0.28907 1.000
Cu4     Cu   0.68773 0.7408 0.82105 1.000
O5      O    0.52878 0.49115 0.48823 1.000
O6      O    0.01431 0.98641 0.97384 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24321 0.21102 0.67823 1.000
Cu2     Cu   0.8208 0.31444 0.22213 1.000
Cu3     Cu   0.23779 0.73862 0.28937 1.000
Cu4     Cu   0.68819 0.74127 0.81984 1.000
O5      O    0.5267 0.49268 0.48833 1.000
O6      O    0.01308 0.98609 0.97365 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24412 0.21179 0.67923 1.000
Cu2     Cu   0.82001 0.31361 0.22206 1.000
Cu3     Cu   0.23804 0.7379 0.28964 1.000
Cu4     Cu   0.68866 0.74174 0.8186 1.000
O5      O    0.52457 0.49419 0.48854 1.000
O6      O    0.01185 0.98582 0.97361 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24504 0.21256 0.68023 1.000
Cu2     Cu   0.81922 0.31275 0.22198 1.000
Cu3     Cu   0.23828 0.7372 0.28986 1.000
Cu4     Cu   0.68914 0.74221 0.81735 1.000
O5      O    0.52244 0.49565 0.48886 1.000
O6      O    0.01063 0.98559 0.97372 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24596 0.21334 0.68125 1.000
Cu2     Cu   0.81844 0.31186 0.22189 1.000
Cu3     Cu   0.23849 0.73655 0.29003 1.000
Cu4     Cu   0.68962 0.74266 0.81608 1.000
O5      O    0.52033 0.49706 0.48927 1.000
O6      O    0.00945 0.98542 0.97398 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24687 0.21411 0.68228 1.000
Cu2     Cu   0.81765 0.31095 0.2218 1.000
Cu3     Cu   0.23868 0.73593 0.29015 1.000
Cu4     Cu   0.6901 0.74312 0.8148 1.000
O5      O    0.51827 0.49838 0.4898 1.000
O6      O    0.0083 0.9853 0.97438 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24778 0.21487 0.68331 1.000
Cu2     Cu   0.81687 0.31003 0.22171 1.000
Cu3     Cu   0.23884 0.73536 0.29021 1.000
Cu4     Cu   0.69059 0.74356 0.81349 1.000
O5      O    0.51629 0.49961 0.49042 1.000
O6      O    0.00722 0.98524 0.97493 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24868 0.21562 0.68436 1.000
Cu2     Cu   0.81608 0.30909 0.22161 1.000
Cu3     Cu   0.23897 0.73484 0.29022 1.000
Cu4     Cu   0.69108 0.744 0.81218 1.000
O5      O    0.51441 0.50072 0.49114 1.000
O6      O    0.00621 0.98522 0.97562 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.24956 0.21635 0.68541 1.000
Cu2     Cu   0.81529 0.30813 0.22152 1.000
Cu3     Cu   0.23905 0.73437 0.29016 1.000
Cu4     Cu   0.69158 0.74442 0.81086 1.000
O5      O    0.51268 0.50171 0.49195 1.000
O6      O    0.00527 0.98526 0.97644 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25043 0.21708 0.68647 1.000
Cu2     Cu   0.8145 0.30717 0.22144 1.000
Cu3     Cu   0.2391 0.73395 0.29005 1.000
Cu4     Cu   0.69207 0.74484 0.80954 1.000
O5      O    0.51109 0.50257 0.49286 1.000
O6      O    0.00442 0.98535 0.97738 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25128 0.21778 0.68755 1.000
Cu2     Cu   0.8137 0.3062 0.22136 1.000
Cu3     Cu   0.2391 0.73359 0.28987 1.000
Cu4     Cu   0.69256 0.74525 0.8082 1.000
O5      O    0.50967 0.50328 0.49384 1.000
O6      O    0.00367 0.98548 0.97844 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2521 0.21846 0.68864 1.000
Cu2     Cu   0.8129 0.30523 0.22129 1.000
Cu3     Cu   0.23906 0.73329 0.28963 1.000
Cu4     Cu   0.69306 0.74565 0.80687 1.000
O5      O    0.50845 0.50384 0.49489 1.000
O6      O    0.00301 0.98566 0.97961 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2529 0.21912 0.68974 1.000
Cu2     Cu   0.81209 0.30426 0.22123 1.000
Cu3     Cu   0.23897 0.73305 0.28932 1.000
Cu4     Cu   0.69356 0.74605 0.80553 1.000
O5      O    0.50742 0.50426 0.49602 1.000
O6      O    0.00246 0.98587 0.98087 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25367 0.21976 0.69085 1.000
Cu2     Cu   0.81127 0.30329 0.22117 1.000
Cu3     Cu   0.23884 0.73287 0.28896 1.000
Cu4     Cu   0.69406 0.74643 0.8042 1.000
O5      O    0.50659 0.50453 0.49719 1.000
O6      O    0.00202 0.98612 0.98223 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25441 0.22037 0.69199 1.000
Cu2     Cu   0.81044 0.30233 0.22114 1.000
Cu3     Cu   0.23866 0.73274 0.28853 1.000
Cu4     Cu   0.69456 0.74682 0.80286 1.000
O5      O    0.50597 0.50466 0.49841 1.000
O6      O    0.00168 0.98639 0.98366 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25512 0.22095 0.69314 1.000
Cu2     Cu   0.8096 0.30137 0.22112 1.000
Cu3     Cu   0.23844 0.73267 0.28804 1.000
Cu4     Cu   0.69508 0.7472 0.80153 1.000
O5      O    0.50555 0.50465 0.49964 1.000
O6      O    0.00145 0.98668 0.98515 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25581 0.2215 0.69431 1.000
Cu2     Cu   0.80875 0.30042 0.22111 1.000
Cu3     Cu   0.23817 0.73265 0.2875 1.000
Cu4     Cu   0.69559 0.74758 0.80021 1.000
O5      O    0.50534 0.5045 0.50089 1.000
O6      O    0.00134 0.98699 0.98669 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25646 0.22202 0.6955 1.000
Cu2     Cu   0.80789 0.29947 0.22112 1.000
Cu3     Cu   0.23786 0.73268 0.28691 1.000
Cu4     Cu   0.69612 0.74796 0.79889 1.000
O5      O    0.50532 0.50424 0.50213 1.000
O6      O    0.00132 0.9873 0.98827 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25707 0.22251 0.69672 1.000
Cu2     Cu   0.80701 0.29853 0.22115 1.000
Cu3     Cu   0.23752 0.73276 0.28626 1.000
Cu4     Cu   0.69666 0.74834 0.79758 1.000
O5      O    0.50549 0.50386 0.50333 1.000
O6      O    0.00142 0.98762 0.98987 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25765 0.22297 0.69796 1.000
Cu2     Cu   0.80611 0.29761 0.22121 1.000
Cu3     Cu   0.23714 0.73288 0.28557 1.000
Cu4     Cu   0.69722 0.74873 0.79628 1.000
O5      O    0.50584 0.50338 0.50449 1.000
O6      O    0.00161 0.98793 0.99148 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2582 0.22339 0.69922 1.000
Cu2     Cu   0.80521 0.2967 0.22128 1.000
Cu3     Cu   0.23674 0.73304 0.28484 1.000
Cu4     Cu   0.69779 0.74912 0.795 1.000
O5      O    0.50635 0.50281 0.50558 1.000
O6      O    0.00191 0.98823 0.99308 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2587 0.22378 0.70051 1.000
Cu2     Cu   0.80428 0.29581 0.22138 1.000
Cu3     Cu   0.23631 0.73324 0.28407 1.000
Cu4     Cu   0.69837 0.74951 0.79373 1.000
O5      O    0.507 0.50216 0.50657 1.000
O6      O    0.00229 0.98852 0.99466 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25917 0.22413 0.70182 1.000
Cu2     Cu   0.80334 0.29494 0.2215 1.000
Cu3     Cu   0.23586 0.73347 0.28327 1.000
Cu4     Cu   0.69897 0.74992 0.79249 1.000
O5      O    0.50779 0.50144 0.50746 1.000
O6      O    0.00276 0.98879 0.99619 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.25961 0.22445 0.70315 1.000
Cu2     Cu   0.80239 0.29408 0.22164 1.000
Cu3     Cu   0.23539 0.73372 0.28245 1.000
Cu4     Cu   0.69959 0.75034 0.79127 1.000
O5      O    0.50868 0.50067 0.50822 1.000
O6      O    0.0033 0.98904 0.99768 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26 0.22473 0.70451 1.000
Cu2     Cu   0.80142 0.29324 0.22181 1.000
Cu3     Cu   0.23492 0.734 0.28161 1.000
Cu4     Cu   0.70024 0.75076 0.79007 1.000
O5      O    0.50968 0.49985 0.50884 1.000
O6      O    0.00392 0.98927 0.9991 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26036 0.22498 0.70588 1.000
Cu2     Cu   0.80044 0.29243 0.22201 1.000
Cu3     Cu   0.23444 0.7343 0.28074 1.000
Cu4     Cu   0.7009 0.7512 0.78891 1.000
O5      O    0.51075 0.499 0.50931 1.000
O6      O    0.0046 0.98948 0.00044 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26068 0.22519 0.70728 1.000
Cu2     Cu   0.79944 0.29163 0.22223 1.000
Cu3     Cu   0.23396 0.73461 0.27988 1.000
Cu4     Cu   0.70158 0.75165 0.78777 1.000
O5      O    0.51188 0.49812 0.50961 1.000
O6      O    0.00532 0.98966 0.00168 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26097 0.22536 0.70869 1.000
Cu2     Cu   0.79843 0.29086 0.22247 1.000
Cu3     Cu   0.23348 0.73493 0.279 1.000
Cu4     Cu   0.70229 0.75211 0.78667 1.000
O5      O    0.51306 0.49722 0.50975 1.000
O6      O    0.00609 0.98982 0.00282 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26123 0.2255 0.71011 1.000
Cu2     Cu   0.79742 0.29012 0.22274 1.000
Cu3     Cu   0.23302 0.73526 0.27813 1.000
Cu4     Cu   0.70301 0.75258 0.7856 1.000
O5      O    0.51425 0.49631 0.50972 1.000
O6      O    0.00689 0.98996 0.00384 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26145 0.22561 0.71155 1.000
Cu2     Cu   0.79639 0.28939 0.22303 1.000
Cu3     Cu   0.23256 0.73558 0.27726 1.000
Cu4     Cu   0.70376 0.75306 0.78457 1.000
O5      O    0.51545 0.4954 0.50951 1.000
O6      O    0.00771 0.99009 0.00474 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26165 0.2257 0.713 1.000
Cu2     Cu   0.79536 0.28868 0.22334 1.000
Cu3     Cu   0.23212 0.73591 0.2764 1.000
Cu4     Cu   0.70453 0.75356 0.78357 1.000
O5      O    0.51663 0.49449 0.50913 1.000
O6      O    0.00853 0.99021 0.0055 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26181 0.22575 0.71446 1.000
Cu2     Cu   0.79433 0.288 0.22367 1.000
Cu3     Cu   0.2317 0.73623 0.27555 1.000
Cu4     Cu   0.70532 0.75407 0.78261 1.000
O5      O    0.51779 0.4936 0.5086 1.000
O6      O    0.00936 0.99032 0.00613 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26195 0.22578 0.71592 1.000
Cu2     Cu   0.79329 0.28733 0.22402 1.000
Cu3     Cu   0.23131 0.73654 0.27472 1.000
Cu4     Cu   0.70613 0.75459 0.78168 1.000
O5      O    0.5189 0.49271 0.5079 1.000
O6      O    0.01017 0.99044 0.00662 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26207 0.22579 0.71739 1.000
Cu2     Cu   0.79225 0.28668 0.22439 1.000
Cu3     Cu   0.23093 0.73684 0.2739 1.000
Cu4     Cu   0.70697 0.75512 0.78078 1.000
O5      O    0.51996 0.49186 0.50707 1.000
O6      O    0.01095 0.99057 0.00696 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26217 0.22577 0.71887 1.000
Cu2     Cu   0.79121 0.28605 0.22477 1.000
Cu3     Cu   0.23059 0.73712 0.27311 1.000
Cu4     Cu   0.70781 0.75565 0.77992 1.000
O5      O    0.52095 0.49103 0.50611 1.000
O6      O    0.0117 0.99071 0.00716 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26225 0.22575 0.72034 1.000
Cu2     Cu   0.79017 0.28543 0.22516 1.000
Cu3     Cu   0.23028 0.73739 0.27234 1.000
Cu4     Cu   0.70868 0.75619 0.77908 1.000
O5      O    0.52185 0.49023 0.50502 1.000
O6      O    0.0124 0.99087 0.00722 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26232 0.2257 0.72181 1.000
Cu2     Cu   0.78914 0.28482 0.22557 1.000
Cu3     Cu   0.22999 0.73763 0.27159 1.000
Cu4     Cu   0.70956 0.75674 0.77828 1.000
O5      O    0.52265 0.48947 0.50384 1.000
O6      O    0.01305 0.99107 0.00713 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26238 0.22564 0.72328 1.000
Cu2     Cu   0.78811 0.28422 0.22598 1.000
Cu3     Cu   0.22974 0.73786 0.27086 1.000
Cu4     Cu   0.71046 0.7573 0.77749 1.000
O5      O    0.52335 0.48877 0.50258 1.000
O6      O    0.01364 0.99129 0.00691 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26243 0.22558 0.72474 1.000
Cu2     Cu   0.78709 0.28362 0.22639 1.000
Cu3     Cu   0.22952 0.73807 0.27016 1.000
Cu4     Cu   0.71138 0.75786 0.77673 1.000
O5      O    0.52393 0.48811 0.50126 1.000
O6      O    0.01416 0.99154 0.00657 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26247 0.2255 0.7262 1.000
Cu2     Cu   0.78607 0.28302 0.22681 1.000
Cu3     Cu   0.22934 0.73825 0.26949 1.000
Cu4     Cu   0.7123 0.75842 0.77599 1.000
O5      O    0.52437 0.48752 0.49989 1.000
O6      O    0.0146 0.99184 0.0061 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26251 0.22542 0.72766 1.000
Cu2     Cu   0.78507 0.28243 0.22723 1.000
Cu3     Cu   0.22919 0.73842 0.26884 1.000
Cu4     Cu   0.71324 0.75898 0.77526 1.000
O5      O    0.52468 0.48699 0.4985 1.000
O6      O    0.01496 0.99218 0.00552 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26255 0.22534 0.7291 1.000
Cu2     Cu   0.78408 0.28182 0.22765 1.000
Cu3     Cu   0.22907 0.73856 0.26821 1.000
Cu4     Cu   0.7142 0.75954 0.77455 1.000
O5      O    0.52485 0.48654 0.4971 1.000
O6      O    0.01523 0.99256 0.00483 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2626 0.22526 0.73054 1.000
Cu2     Cu   0.7831 0.28122 0.22807 1.000
Cu3     Cu   0.22899 0.73867 0.26761 1.000
Cu4     Cu   0.71517 0.7601 0.77385 1.000
O5      O    0.52486 0.48616 0.49571 1.000
O6      O    0.01541 0.99299 0.00405 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26265 0.22518 0.73197 1.000
Cu2     Cu   0.78213 0.2806 0.22848 1.000
Cu3     Cu   0.22895 0.73876 0.26702 1.000
Cu4     Cu   0.71615 0.76066 0.77315 1.000
O5      O    0.52471 0.48588 0.49435 1.000
O6      O    0.01549 0.99345 0.00318 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26271 0.22511 0.73338 1.000
Cu2     Cu   0.78118 0.27996 0.22888 1.000
Cu3     Cu   0.22893 0.73884 0.26646 1.000
Cu4     Cu   0.71714 0.76121 0.77246 1.000
O5      O    0.5244 0.48568 0.49303 1.000
O6      O    0.01548 0.99396 0.00225 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26278 0.22505 0.73479 1.000
Cu2     Cu   0.78024 0.27932 0.22928 1.000
Cu3     Cu   0.22895 0.73889 0.26592 1.000
Cu4     Cu   0.71815 0.76176 0.77177 1.000
O5      O    0.52392 0.48558 0.49177 1.000
O6      O    0.01536 0.99449 0.00126 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26286 0.22499 0.73619 1.000
Cu2     Cu   0.77931 0.27866 0.22966 1.000
Cu3     Cu   0.229 0.73892 0.26539 1.000
Cu4     Cu   0.71916 0.76231 0.77107 1.000
O5      O    0.52326 0.48558 0.49059 1.000
O6      O    0.01514 0.99507 0.00023 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26296 0.22495 0.73757 1.000
Cu2     Cu   0.7784 0.27797 0.23004 1.000
Cu3     Cu   0.22908 0.73893 0.26488 1.000
Cu4     Cu   0.72019 0.76285 0.77036 1.000
O5      O    0.52243 0.48569 0.4895 1.000
O6      O    0.01481 0.99566 0.99917 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26308 0.22492 0.73894 1.000
Cu2     Cu   0.7775 0.27727 0.2304 1.000
Cu3     Cu   0.22918 0.73892 0.26437 1.000
Cu4     Cu   0.72123 0.76338 0.76965 1.000
O5      O    0.52143 0.4859 0.48851 1.000
O6      O    0.01438 0.99627 0.9981 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26322 0.22491 0.7403 1.000
Cu2     Cu   0.7766 0.27654 0.23076 1.000
Cu3     Cu   0.22932 0.7389 0.26388 1.000
Cu4     Cu   0.72228 0.7639 0.76892 1.000
O5      O    0.52025 0.48622 0.48763 1.000
O6      O    0.01385 0.9969 0.99704 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26338 0.22493 0.74164 1.000
Cu2     Cu   0.77572 0.27578 0.2311 1.000
Cu3     Cu   0.22948 0.73886 0.26339 1.000
Cu4     Cu   0.72334 0.76441 0.76818 1.000
O5      O    0.51891 0.48664 0.48687 1.000
O6      O    0.01321 0.99753 0.99599 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26357 0.22496 0.74298 1.000
Cu2     Cu   0.77485 0.27501 0.23143 1.000
Cu3     Cu   0.22966 0.73881 0.26291 1.000
Cu4     Cu   0.72441 0.76492 0.76741 1.000
O5      O    0.5174 0.48717 0.48624 1.000
O6      O    0.01247 0.99815 0.99498 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26378 0.22502 0.74429 1.000
Cu2     Cu   0.77398 0.2742 0.23176 1.000
Cu3     Cu   0.22986 0.73875 0.26242 1.000
Cu4     Cu   0.72548 0.76541 0.76663 1.000
O5      O    0.51574 0.4878 0.48574 1.000
O6      O    0.01164 0.99877 0.99402 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26403 0.2251 0.74559 1.000
Cu2     Cu   0.77312 0.27338 0.23207 1.000
Cu3     Cu   0.23008 0.73868 0.26194 1.000
Cu4     Cu   0.72657 0.76588 0.76581 1.000
O5      O    0.51394 0.48853 0.48539 1.000
O6      O    0.01071 0.99938 0.99312 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26431 0.22521 0.74687 1.000
Cu2     Cu   0.77225 0.27253 0.23238 1.000
Cu3     Cu   0.23032 0.73861 0.26145 1.000
Cu4     Cu   0.72765 0.76635 0.76497 1.000
O5      O    0.51201 0.48934 0.48518 1.000
O6      O    0.00969 0.99995 0.9923 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26461 0.22535 0.74813 1.000
Cu2     Cu   0.77139 0.27166 0.23268 1.000
Cu3     Cu   0.23057 0.73853 0.26095 1.000
Cu4     Cu   0.72875 0.76679 0.7641 1.000
O5      O    0.50997 0.49024 0.48512 1.000
O6      O    0.00859 0.0005 0.99158 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26495 0.22553 0.74937 1.000
Cu2     Cu   0.77053 0.27077 0.23298 1.000
Cu3     Cu   0.23083 0.73845 0.26044 1.000
Cu4     Cu   0.72984 0.76722 0.7632 1.000
O5      O    0.50785 0.4912 0.48521 1.000
O6      O    0.00743 0.00101 0.99097 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26533 0.22573 0.75059 1.000
Cu2     Cu   0.76966 0.26986 0.23328 1.000
Cu3     Cu   0.2311 0.73837 0.25993 1.000
Cu4     Cu   0.73092 0.76762 0.76226 1.000
O5      O    0.50565 0.49222 0.48545 1.000
O6      O    0.0062 0.00147 0.99047 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26573 0.22597 0.75179 1.000
Cu2     Cu   0.76879 0.26894 0.23357 1.000
Cu3     Cu   0.23138 0.7383 0.2594 1.000
Cu4     Cu   0.73201 0.76801 0.76129 1.000
O5      O    0.5034 0.49329 0.48584 1.000
O6      O    0.00493 0.00188 0.9901 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26617 0.22624 0.75296 1.000
Cu2     Cu   0.7679 0.26801 0.23388 1.000
Cu3     Cu   0.23165 0.73823 0.25885 1.000
Cu4     Cu   0.73308 0.76836 0.76029 1.000
O5      O    0.50114 0.49438 0.48639 1.000
O6      O    0.00363 0.00224 0.98986 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26663 0.22655 0.75411 1.000
Cu2     Cu   0.76701 0.26708 0.23418 1.000
Cu3     Cu   0.23192 0.73817 0.25829 1.000
Cu4     Cu   0.73414 0.7687 0.75925 1.000
O5      O    0.49888 0.4955 0.48707 1.000
O6      O    0.00231 0.00254 0.98976 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26712 0.22688 0.75523 1.000
Cu2     Cu   0.7661 0.26614 0.2345 1.000
Cu3     Cu   0.23219 0.73813 0.25771 1.000
Cu4     Cu   0.73518 0.769 0.75817 1.000
O5      O    0.49666 0.49661 0.4879 1.000
O6      O    0.00099 0.00278 0.98981 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26764 0.22724 0.75632 1.000
Cu2     Cu   0.76518 0.26521 0.23483 1.000
Cu3     Cu   0.23245 0.73809 0.25712 1.000
Cu4     Cu   0.7362 0.76928 0.75706 1.000
O5      O    0.49449 0.49771 0.48887 1.000
O6      O    0.99969 0.00297 0.98999 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26818 0.22764 0.75738 1.000
Cu2     Cu   0.76424 0.26429 0.23516 1.000
Cu3     Cu   0.23269 0.73808 0.2565 1.000
Cu4     Cu   0.7372 0.76952 0.75592 1.000
O5      O    0.49241 0.49879 0.48996 1.000
O6      O    0.99842 0.00309 0.99032 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26874 0.22806 0.75842 1.000
Cu2     Cu   0.76328 0.26338 0.23552 1.000
Cu3     Cu   0.23293 0.73808 0.25587 1.000
Cu4     Cu   0.73817 0.76973 0.75474 1.000
O5      O    0.49044 0.49984 0.49117 1.000
O6      O    0.9972 0.00316 0.99077 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26931 0.2285 0.75943 1.000
Cu2     Cu   0.7623 0.26248 0.23588 1.000
Cu3     Cu   0.23315 0.7381 0.25521 1.000
Cu4     Cu   0.73911 0.76991 0.75354 1.000
O5      O    0.48859 0.50083 0.49249 1.000
O6      O    0.99606 0.00316 0.99135 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.26989 0.22897 0.76042 1.000
Cu2     Cu   0.7613 0.26161 0.23627 1.000
Cu3     Cu   0.23334 0.73814 0.25454 1.000
Cu4     Cu   0.74002 0.77006 0.7523 1.000
O5      O    0.48689 0.50177 0.49391 1.000
O6      O    0.99499 0.00312 0.99205 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27048 0.22945 0.76138 1.000
Cu2     Cu   0.76029 0.26075 0.23668 1.000
Cu3     Cu   0.23353 0.7382 0.25385 1.000
Cu4     Cu   0.7409 0.77017 0.75104 1.000
O5      O    0.48535 0.50265 0.49542 1.000
O6      O    0.99402 0.00301 0.99286 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27108 0.22995 0.76232 1.000
Cu2     Cu   0.75925 0.25993 0.23711 1.000
Cu3     Cu   0.23369 0.73828 0.25315 1.000
Cu4     Cu   0.74174 0.77025 0.74975 1.000
O5      O    0.48399 0.50347 0.497 1.000
O6      O    0.99315 0.00285 0.99375 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27168 0.23047 0.76324 1.000
Cu2     Cu   0.75818 0.25913 0.23756 1.000
Cu3     Cu   0.23383 0.73837 0.25243 1.000
Cu4     Cu   0.74255 0.77031 0.74845 1.000
O5      O    0.4828 0.50421 0.49863 1.000
O6      O    0.99239 0.00265 0.99473 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27228 0.23099 0.76414 1.000
Cu2     Cu   0.7571 0.25836 0.23803 1.000
Cu3     Cu   0.23395 0.73849 0.25169 1.000
Cu4     Cu   0.74333 0.77033 0.74713 1.000
O5      O    0.48181 0.50489 0.5003 1.000
O6      O    0.99176 0.0024 0.99578 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27287 0.23152 0.76502 1.000
Cu2     Cu   0.75599 0.25762 0.23853 1.000
Cu3     Cu   0.23406 0.73862 0.25095 1.000
Cu4     Cu   0.74407 0.77032 0.74578 1.000
O5      O    0.481 0.50551 0.502 1.000
O6      O    0.99126 0.0021 0.99687 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27346 0.23206 0.76589 1.000
Cu2     Cu   0.75486 0.25692 0.23906 1.000
Cu3     Cu   0.23415 0.73877 0.2502 1.000
Cu4     Cu   0.74477 0.77028 0.74443 1.000
O5      O    0.48039 0.50605 0.5037 1.000
O6      O    0.99088 0.00177 0.99801 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27403 0.2326 0.76675 1.000
Cu2     Cu   0.7537 0.25624 0.2396 1.000
Cu3     Cu   0.23422 0.73893 0.24944 1.000
Cu4     Cu   0.74545 0.77023 0.74306 1.000
O5      O    0.47996 0.50654 0.5054 1.000
O6      O    0.99063 0.0014 0.99916 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2746 0.23314 0.76759 1.000
Cu2     Cu   0.75252 0.2556 0.24018 1.000
Cu3     Cu   0.23428 0.7391 0.24868 1.000
Cu4     Cu   0.7461 0.77014 0.74169 1.000
O5      O    0.47972 0.50696 0.50706 1.000
O6      O    0.99051 0.00101 0.00032 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27515 0.23368 0.76843 1.000
Cu2     Cu   0.75132 0.255 0.24078 1.000
Cu3     Cu   0.23433 0.73929 0.24792 1.000
Cu4     Cu   0.74672 0.77004 0.74032 1.000
O5      O    0.47966 0.50733 0.50868 1.000
O6      O    0.9905 0.00059 0.00147 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27568 0.23421 0.76926 1.000
Cu2     Cu   0.75009 0.25443 0.24141 1.000
Cu3     Cu   0.23438 0.73947 0.24716 1.000
Cu4     Cu   0.74732 0.76992 0.73894 1.000
O5      O    0.47976 0.50764 0.51023 1.000
O6      O    0.99061 0.00015 0.00259 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27619 0.23475 0.77009 1.000
Cu2     Cu   0.74885 0.25389 0.24206 1.000
Cu3     Cu   0.23441 0.73966 0.24641 1.000
Cu4     Cu   0.74789 0.76979 0.73756 1.000
O5      O    0.48002 0.50791 0.5117 1.000
O6      O    0.99082 0.9997 0.00368 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27669 0.23527 0.77092 1.000
Cu2     Cu   0.74758 0.25338 0.24274 1.000
Cu3     Cu   0.23445 0.73985 0.24567 1.000
Cu4     Cu   0.74844 0.76964 0.73619 1.000
O5      O    0.48044 0.50814 0.51308 1.000
O6      O    0.99112 0.99925 0.00472 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27716 0.23579 0.77175 1.000
Cu2     Cu   0.7463 0.2529 0.24344 1.000
Cu3     Cu   0.23448 0.74004 0.24494 1.000
Cu4     Cu   0.74898 0.76949 0.73482 1.000
O5      O    0.48099 0.50832 0.51434 1.000
O6      O    0.9915 0.9988 0.00569 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27762 0.23629 0.77258 1.000
Cu2     Cu   0.745 0.25245 0.24417 1.000
Cu3     Cu   0.23452 0.74022 0.24423 1.000
Cu4     Cu   0.74951 0.76932 0.73346 1.000
O5      O    0.48166 0.50846 0.51548 1.000
O6      O    0.99195 0.99836 0.0066 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27805 0.23679 0.77341 1.000
Cu2     Cu   0.74368 0.25203 0.24492 1.000
Cu3     Cu   0.23457 0.74039 0.24354 1.000
Cu4     Cu   0.75002 0.76915 0.73212 1.000
O5      O    0.48245 0.50857 0.51648 1.000
O6      O    0.99246 0.99795 0.00741 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27846 0.23728 0.77425 1.000
Cu2     Cu   0.74234 0.25163 0.24569 1.000
Cu3     Cu   0.23462 0.74055 0.24287 1.000
Cu4     Cu   0.75053 0.76898 0.73078 1.000
O5      O    0.48333 0.50864 0.51734 1.000
O6      O    0.99301 0.99756 0.00814 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27885 0.23776 0.77509 1.000
Cu2     Cu   0.74099 0.25125 0.24648 1.000
Cu3     Cu   0.23469 0.74069 0.24223 1.000
Cu4     Cu   0.75104 0.76881 0.72946 1.000
O5      O    0.48429 0.50868 0.51804 1.000
O6      O    0.99358 0.99721 0.00876 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27922 0.23823 0.77594 1.000
Cu2     Cu   0.73963 0.25089 0.24729 1.000
Cu3     Cu   0.23477 0.74082 0.2416 1.000
Cu4     Cu   0.75155 0.76865 0.72815 1.000
O5      O    0.48532 0.50868 0.51858 1.000
O6      O    0.99416 0.99691 0.00927 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.27957 0.2387 0.7768 1.000
Cu2     Cu   0.73825 0.25054 0.24812 1.000
Cu3     Cu   0.23487 0.74093 0.24101 1.000
Cu4     Cu   0.75206 0.76849 0.72687 1.000
O5      O    0.48641 0.50864 0.51894 1.000
O6      O    0.99474 0.99667 0.00967 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2799 0.23915 0.77767 1.000
Cu2     Cu   0.73686 0.25021 0.24896 1.000
Cu3     Cu   0.23499 0.74103 0.24045 1.000
Cu4     Cu   0.75258 0.76834 0.7256 1.000
O5      O    0.48753 0.50857 0.51913 1.000
O6      O    0.9953 0.99649 0.00995 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28021 0.2396 0.77855 1.000
Cu2     Cu   0.73545 0.24989 0.24983 1.000
Cu3     Cu   0.23513 0.7411 0.23991 1.000
Cu4     Cu   0.7531 0.76819 0.72435 1.000
O5      O    0.48867 0.50845 0.51915 1.000
O6      O    0.99582 0.99638 0.01011 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28051 0.24005 0.77943 1.000
Cu2     Cu   0.73404 0.24958 0.25071 1.000
Cu3     Cu   0.2353 0.74114 0.23941 1.000
Cu4     Cu   0.75364 0.76806 0.72311 1.000
O5      O    0.48982 0.50829 0.519 1.000
O6      O    0.9963 0.99635 0.01015 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28079 0.24049 0.78033 1.000
Cu2     Cu   0.73262 0.24928 0.2516 1.000
Cu3     Cu   0.23549 0.74116 0.23894 1.000
Cu4     Cu   0.7542 0.76794 0.7219 1.000
O5      O    0.49097 0.50809 0.51866 1.000
O6      O    0.99673 0.9964 0.01006 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28105 0.24092 0.78124 1.000
Cu2     Cu   0.73118 0.24897 0.2525 1.000
Cu3     Cu   0.23571 0.74116 0.2385 1.000
Cu4     Cu   0.75478 0.76784 0.7207 1.000
O5      O    0.49209 0.50785 0.51816 1.000
O6      O    0.99709 0.99653 0.00984 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2813 0.24136 0.78217 1.000
Cu2     Cu   0.72974 0.24867 0.25342 1.000
Cu3     Cu   0.23596 0.74113 0.23809 1.000
Cu4     Cu   0.75538 0.76775 0.71953 1.000
O5      O    0.49319 0.50756 0.51749 1.000
O6      O    0.99737 0.99676 0.00951 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28154 0.2418 0.7831 1.000
Cu2     Cu   0.72829 0.24836 0.25434 1.000
Cu3     Cu   0.23623 0.74107 0.23771 1.000
Cu4     Cu   0.756 0.76768 0.71837 1.000
O5      O    0.49423 0.50723 0.51666 1.000
O6      O    0.99756 0.99708 0.00906 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28177 0.24225 0.78405 1.000
Cu2     Cu   0.72684 0.24804 0.25528 1.000
Cu3     Cu   0.23654 0.74098 0.23736 1.000
Cu4     Cu   0.75665 0.76763 0.71722 1.000
O5      O    0.49521 0.50686 0.51569 1.000
O6      O    0.99766 0.99749 0.00849 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28199 0.2427 0.785 1.000
Cu2     Cu   0.72538 0.24771 0.25621 1.000
Cu3     Cu   0.23687 0.74087 0.23705 1.000
Cu4     Cu   0.75733 0.7676 0.7161 1.000
O5      O    0.49612 0.50646 0.51457 1.000
O6      O    0.99766 0.99798 0.00783 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2822 0.24315 0.78597 1.000
Cu2     Cu   0.72392 0.24737 0.25715 1.000
Cu3     Cu   0.23723 0.74074 0.23676 1.000
Cu4     Cu   0.75803 0.76759 0.71499 1.000
O5      O    0.49694 0.50602 0.51333 1.000
O6      O    0.99755 0.99857 0.00706 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2824 0.24362 0.78695 1.000
Cu2     Cu   0.72247 0.247 0.25808 1.000
Cu3     Cu   0.23763 0.74058 0.23649 1.000
Cu4     Cu   0.75876 0.7676 0.7139 1.000
O5      O    0.49766 0.50557 0.51198 1.000
O6      O    0.99734 0.99923 0.00621 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2826 0.2441 0.78793 1.000
Cu2     Cu   0.72102 0.24661 0.25901 1.000
Cu3     Cu   0.23804 0.7404 0.23626 1.000
Cu4     Cu   0.75953 0.76762 0.71282 1.000
O5      O    0.49826 0.50509 0.51055 1.000
O6      O    0.99701 0.99997 0.00529 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.2828 0.24458 0.78892 1.000
Cu2     Cu   0.71958 0.2462 0.25992 1.000
Cu3     Cu   0.23848 0.74019 0.23604 1.000
Cu4     Cu   0.76031 0.76767 0.71176 1.000
O5      O    0.49875 0.50462 0.50904 1.000
O6      O    0.99657 0.00078 0.0043 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28299 0.24509 0.7899 1.000
Cu2     Cu   0.71816 0.24575 0.26082 1.000
Cu3     Cu   0.23895 0.73997 0.23585 1.000
Cu4     Cu   0.76113 0.76774 0.71071 1.000
O5      O    0.4991 0.50415 0.50749 1.000
O6      O    0.99602 0.00164 0.00327 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28319 0.24561 0.7909 1.000
Cu2     Cu   0.71675 0.24526 0.2617 1.000
Cu3     Cu   0.23943 0.73974 0.23567 1.000
Cu4     Cu   0.76198 0.76782 0.70968 1.000
O5      O    0.49931 0.5037 0.50592 1.000
O6      O    0.99535 0.00256 0.00221 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28338 0.24614 0.79189 1.000
Cu2     Cu   0.71536 0.24474 0.26256 1.000
Cu3     Cu   0.23994 0.73949 0.23551 1.000
Cu4     Cu   0.76284 0.76792 0.70866 1.000
O5      O    0.49936 0.5033 0.50435 1.000
O6      O    0.99458 0.00351 0.00113 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28357 0.2467 0.79288 1.000
Cu2     Cu   0.714 0.24417 0.26339 1.000
Cu3     Cu   0.24045 0.73923 0.23536 1.000
Cu4     Cu   0.76374 0.76804 0.70765 1.000
O5      O    0.49926 0.50294 0.50281 1.000
O6      O    0.99371 0.00449 0.00005 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28377 0.24727 0.79386 1.000
Cu2     Cu   0.71268 0.24356 0.26418 1.000
Cu3     Cu   0.24098 0.73896 0.23523 1.000
Cu4     Cu   0.76465 0.76817 0.70665 1.000
O5      O    0.499 0.50264 0.50133 1.000
O6      O    0.99274 0.00549 0.99899 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28397 0.24786 0.79484 1.000
Cu2     Cu   0.71139 0.24289 0.26493 1.000
Cu3     Cu   0.24152 0.73869 0.23509 1.000
Cu4     Cu   0.76558 0.76831 0.70567 1.000
O5      O    0.49858 0.50243 0.49994 1.000
O6      O    0.99168 0.00649 0.99796 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28417 0.24848 0.7958 1.000
Cu2     Cu   0.71013 0.24218 0.26564 1.000
Cu3     Cu   0.24206 0.73842 0.23496 1.000
Cu4     Cu   0.76653 0.76846 0.70469 1.000
O5      O    0.49799 0.5023 0.49865 1.000
O6      O    0.99054 0.00749 0.99698 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28437 0.24911 0.79676 1.000
Cu2     Cu   0.70892 0.2414 0.2663 1.000
Cu3     Cu   0.2426 0.73815 0.23483 1.000
Cu4     Cu   0.7675 0.76863 0.70372 1.000
O5      O    0.49723 0.50227 0.49749 1.000
O6      O    0.98933 0.00848 0.99605 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28458 0.24977 0.79771 1.000
Cu2     Cu   0.70775 0.24057 0.26692 1.000
Cu3     Cu   0.24313 0.73789 0.2347 1.000
Cu4     Cu   0.76848 0.7688 0.70276 1.000
O5      O    0.49633 0.50235 0.49648 1.000
O6      O    0.98804 0.00945 0.9952 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28479 0.25044 0.79865 1.000
Cu2     Cu   0.70662 0.23968 0.26749 1.000
Cu3     Cu   0.24367 0.73764 0.23456 1.000
Cu4     Cu   0.76946 0.76898 0.70181 1.000
O5      O    0.49527 0.50254 0.49563 1.000
O6      O    0.9867 0.01039 0.99442 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.285 0.25115 0.79957 1.000
Cu2     Cu   0.70554 0.23872 0.26801 1.000
Cu3     Cu   0.24419 0.73741 0.23441 1.000
Cu4     Cu   0.77046 0.76917 0.70085 1.000
O5      O    0.49407 0.50284 0.49496 1.000
O6      O    0.98531 0.01129 0.99374 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28522 0.25187 0.80049 1.000
Cu2     Cu   0.7045 0.23771 0.26847 1.000
Cu3     Cu   0.2447 0.73718 0.23425 1.000
Cu4     Cu   0.77147 0.76936 0.6999 1.000
O5      O    0.49274 0.50325 0.49447 1.000
O6      O    0.98389 0.01216 0.99316 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28543 0.25261 0.80139 1.000
Cu2     Cu   0.70351 0.23664 0.26889 1.000
Cu3     Cu   0.24519 0.73698 0.23407 1.000
Cu4     Cu   0.77248 0.76955 0.69895 1.000
O5      O    0.4913 0.50376 0.49419 1.000
O6      O    0.98243 0.01297 0.99268 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28565 0.25339 0.80228 1.000
Cu2     Cu   0.70256 0.23551 0.26926 1.000
Cu3     Cu   0.24566 0.7368 0.23387 1.000
Cu4     Cu   0.7735 0.76974 0.69801 1.000
O5      O    0.48977 0.50437 0.49411 1.000
O6      O    0.98097 0.01374 0.99232 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28587 0.25418 0.80317 1.000
Cu2     Cu   0.70164 0.23432 0.26958 1.000
Cu3     Cu   0.24611 0.73665 0.23365 1.000
Cu4     Cu   0.77452 0.76994 0.69705 1.000
O5      O    0.48817 0.50506 0.49423 1.000
O6      O    0.9795 0.01444 0.99206 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 4.295075135
_cell_length_b 4.295075135
_cell_length_c 4.295075135
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.28608 0.25499 0.80404 1.000
Cu2     Cu   0.70077 0.23308 0.26986 1.000
Cu3     Cu   0.24654 0.73652 0.2334 1.000
Cu4     Cu   0.77554 0.77014 0.6961 1.000
O5      O    0.48651 0.50583 0.49456 1.000
O6      O    0.97804 0.01509 0.99193 1.000
