
# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.1'
_cell_length_a 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5 0.25 0.69376 1.000
Cu3     Cu   0.25 0.75 0.61626 1.000
Cu4     Cu   0.75 0.75 0.61626 1.000
Cu5     Cu   0 0.25 0.69376 1.000
Cu6     Cu   0 0.25 0.53875 1.000
Cu7     Cu   0.25 0.75 0.46125 1.000
Cu8     Cu   0.75 0.75 0.46125 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5 0.25 0.53875 1.000
O13     O    0.5 0.5 0.61626 1.000
O14     O    0 0 0.30624 1.000
O15     O    0 0.5 0.46125 1.000
O16     O    0.5 0 0.46125 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0 0 0.61626 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50195 0.25363 0.69464 1.000
Cu3     Cu   0.24949 0.74701 0.61577 1.000
Cu4     Cu   0.74804 0.75835 0.61592 1.000
Cu5     Cu   0.99991 0.25555 0.69349 1.000
Cu6     Cu   0.99818 0.24726 0.53873 1.000
Cu7     Cu   0.25134 0.75009 0.46162 1.000
Cu8     Cu   0.74736 0.75356 0.46082 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50068 0.24773 0.53799 1.000
O13     O    0.50391 0.49994 0.61817 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00229 0.49978 0.46174 1.000
O16     O    0.50212 0.01085 0.46381 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99706 0.00695 0.61765 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50391 0.25702 0.69555 1.000
Cu3     Cu   0.24895 0.74406 0.6153 1.000
Cu4     Cu   0.74607 0.76669 0.61558 1.000
Cu5     Cu   0.99983 0.26135 0.69326 1.000
Cu6     Cu   0.99637 0.24455 0.5387 1.000
Cu7     Cu   0.25272 0.75024 0.46199 1.000
Cu8     Cu   0.7448 0.75704 0.46039 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50137 0.24578 0.53733 1.000
O13     O    0.50763 0.5002 0.61984 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00428 0.49969 0.46227 1.000
O16     O    0.50396 0.02062 0.4661 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99441 0.01302 0.6189 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50586 0.26015 0.6965 1.000
Cu3     Cu   0.24835 0.74118 0.61483 1.000
Cu4     Cu   0.7441 0.775 0.61526 1.000
Cu5     Cu   0.99976 0.26747 0.69308 1.000
Cu6     Cu   0.99457 0.24188 0.53867 1.000
Cu7     Cu   0.2542 0.75051 0.46237 1.000
Cu8     Cu   0.7424 0.76039 0.45996 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50206 0.24451 0.53687 1.000
O13     O    0.51099 0.5008 0.62112 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00576 0.49979 0.46277 1.000
O16     O    0.50529 0.02801 0.46767 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99227 0.01785 0.61991 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50781 0.263 0.69751 1.000
Cu3     Cu   0.24769 0.73837 0.61438 1.000
Cu4     Cu   0.74209 0.78327 0.61496 1.000
Cu5     Cu   0.99971 0.27397 0.69296 1.000
Cu6     Cu   0.99279 0.23925 0.53863 1.000
Cu7     Cu   0.25577 0.75091 0.46275 1.000
Cu8     Cu   0.74021 0.76357 0.45953 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50276 0.24427 0.53675 1.000
O13     O    0.51388 0.5018 0.62194 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00659 0.50011 0.46323 1.000
O16     O    0.506 0.03177 0.46808 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99081 0.02121 0.62063 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50977 0.26559 0.69858 1.000
Cu3     Cu   0.24696 0.73563 0.61395 1.000
Cu4     Cu   0.74003 0.79151 0.61468 1.000
Cu5     Cu   0.99969 0.28089 0.69291 1.000
Cu6     Cu   0.99103 0.23669 0.53859 1.000
Cu7     Cu   0.25744 0.75144 0.46315 1.000
Cu8     Cu   0.73827 0.76654 0.45911 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50346 0.24519 0.537 1.000
O13     O    0.51619 0.50318 0.62226 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0067 0.50069 0.4636 1.000
O16     O    0.50595 0.03149 0.46716 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99018 0.02303 0.62104 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51174 0.26796 0.6997 1.000
Cu3     Cu   0.24617 0.73295 0.61353 1.000
Cu4     Cu   0.7379 0.79972 0.61441 1.000
Cu5     Cu   0.9997 0.28824 0.69292 1.000
Cu6     Cu   0.98928 0.23418 0.53855 1.000
Cu7     Cu   0.25916 0.75207 0.46355 1.000
Cu8     Cu   0.73665 0.76923 0.45868 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50418 0.24715 0.53758 1.000
O13     O    0.51783 0.50486 0.6221 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00609 0.50158 0.46388 1.000
O16     O    0.50499 0.02793 0.46512 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99049 0.02341 0.62117 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51375 0.27017 0.70086 1.000
Cu3     Cu   0.2453 0.73033 0.61312 1.000
Cu4     Cu   0.73566 0.80789 0.61417 1.000
Cu5     Cu   0.99972 0.296 0.69298 1.000
Cu6     Cu   0.98755 0.23175 0.53849 1.000
Cu7     Cu   0.2609 0.75273 0.46397 1.000
Cu8     Cu   0.73543 0.77155 0.45824 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50493 0.24985 0.53841 1.000
O13     O    0.51877 0.50672 0.62151 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00478 0.50285 0.46407 1.000
O16     O    0.50298 0.0225 0.46243 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99181 0.02254 0.62107 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5158 0.27228 0.70205 1.000
Cu3     Cu   0.24436 0.72778 0.61273 1.000
Cu4     Cu   0.73331 0.81602 0.61394 1.000
Cu5     Cu   0.99977 0.30412 0.69306 1.000
Cu6     Cu   0.98585 0.22942 0.53841 1.000
Cu7     Cu   0.26256 0.75333 0.46439 1.000
Cu8     Cu   0.73467 0.77345 0.45781 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5057 0.253 0.53938 1.000
O13     O    0.519 0.50865 0.6206 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00287 0.50453 0.46415 1.000
O16     O    0.49987 0.01655 0.45956 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9942 0.02067 0.62084 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5179 0.27435 0.70325 1.000
Cu3     Cu   0.24336 0.7253 0.61236 1.000
Cu4     Cu   0.73083 0.8241 0.61372 1.000
Cu5     Cu   0.99982 0.31254 0.69315 1.000
Cu6     Cu   0.98416 0.22722 0.53831 1.000
Cu7     Cu   0.26403 0.75376 0.46482 1.000
Cu8     Cu   0.73442 0.77488 0.45738 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5065 0.25635 0.5404 1.000
O13     O    0.51854 0.51058 0.61949 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00047 0.50662 0.46417 1.000
O16     O    0.49584 0.01103 0.45691 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99761 0.01805 0.62057 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.52007 0.27644 0.70444 1.000
Cu3     Cu   0.2423 0.72288 0.612 1.000
Cu4     Cu   0.72824 0.83213 0.61353 1.000
Cu5     Cu   0.99988 0.32121 0.69324 1.000
Cu6     Cu   0.98249 0.22517 0.53818 1.000
Cu7     Cu   0.26519 0.7539 0.46527 1.000
Cu8     Cu   0.73468 0.77584 0.45695 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50731 0.25975 0.54142 1.000
O13     O    0.51745 0.51257 0.61832 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99769 0.50907 0.46412 1.000
O16     O    0.4913 0.0064 0.45473 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00192 0.01496 0.62031 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.52232 0.27859 0.70562 1.000
Cu3     Cu   0.24118 0.72053 0.61166 1.000
Cu4     Cu   0.72556 0.84013 0.61334 1.000
Cu5     Cu   0.99993 0.33006 0.6933 1.000
Cu6     Cu   0.98083 0.22327 0.538 1.000
Cu7     Cu   0.26589 0.7536 0.46572 1.000
Cu8     Cu   0.73539 0.77639 0.45652 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50814 0.26308 0.5424 1.000
O13     O    0.51584 0.51478 0.61723 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9947 0.51177 0.46403 1.000
O16     O    0.48683 0.00285 0.45321 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00691 0.0116 0.62013 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.52465 0.28082 0.70676 1.000
Cu3     Cu   0.24004 0.71823 0.61133 1.000
Cu4     Cu   0.72281 0.84812 0.61317 1.000
Cu5     Cu   0.99997 0.33905 0.69332 1.000
Cu6     Cu   0.9792 0.22155 0.53779 1.000
Cu7     Cu   0.26602 0.75273 0.46619 1.000
Cu8     Cu   0.73648 0.7766 0.4561 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50896 0.26621 0.54329 1.000
O13     O    0.51382 0.51743 0.61636 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99167 0.51453 0.46392 1.000
O16     O    0.48307 0.00052 0.45242 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.01226 0.00823 0.62005 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5271 0.28317 0.70787 1.000
Cu3     Cu   0.23887 0.71596 0.61102 1.000
Cu4     Cu   0.72002 0.85613 0.61302 1.000
Cu5     Cu   0.99999 0.34817 0.6933 1.000
Cu6     Cu   0.97758 0.21999 0.53755 1.000
Cu7     Cu   0.26547 0.7512 0.46669 1.000
Cu8     Cu   0.73788 0.77655 0.45567 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50978 0.26907 0.54408 1.000
O13     O    0.51155 0.52077 0.61586 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98879 0.51715 0.46381 1.000
O16     O    0.48059 0.99951 0.45241 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.0176 0.00512 0.6201 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.52967 0.28565 0.70894 1.000
Cu3     Cu   0.23771 0.7137 0.61072 1.000
Cu4     Cu   0.71723 0.86417 0.61289 1.000
Cu5     Cu   0.99998 0.3574 0.69323 1.000
Cu6     Cu   0.97597 0.21858 0.53727 1.000
Cu7     Cu   0.2642 0.74897 0.4672 1.000
Cu8     Cu   0.73949 0.77633 0.45525 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51059 0.27158 0.54473 1.000
O13     O    0.5092 0.52494 0.6158 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98627 0.51935 0.46371 1.000
O16     O    0.47974 0.99992 0.45317 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02249 0.00262 0.62025 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.53237 0.28827 0.70997 1.000
Cu3     Cu   0.23655 0.71141 0.61044 1.000
Cu4     Cu   0.71446 0.87226 0.61278 1.000
Cu5     Cu   0.99995 0.36672 0.6931 1.000
Cu6     Cu   0.97438 0.2173 0.53696 1.000
Cu7     Cu   0.26225 0.74607 0.46775 1.000
Cu8     Cu   0.74123 0.77601 0.45483 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51139 0.27372 0.54523 1.000
O13     O    0.50696 0.52993 0.61624 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98429 0.52084 0.46362 1.000
O16     O    0.48056 0.00173 0.45468 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02651 0.00111 0.62049 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.53523 0.29107 0.71094 1.000
Cu3     Cu   0.23541 0.70909 0.61018 1.000
Cu4     Cu   0.71174 0.88043 0.61269 1.000
Cu5     Cu   0.99987 0.37614 0.69292 1.000
Cu6     Cu   0.9728 0.21613 0.53664 1.000
Cu7     Cu   0.25968 0.7426 0.4683 1.000
Cu8     Cu   0.74304 0.77565 0.45441 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51218 0.27552 0.54559 1.000
O13     O    0.50506 0.53549 0.61716 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98303 0.52133 0.46354 1.000
O16     O    0.48286 0.00482 0.45689 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02932 0.00092 0.62081 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.53824 0.29406 0.71188 1.000
Cu3     Cu   0.23424 0.70674 0.60993 1.000
Cu4     Cu   0.7091 0.88866 0.61264 1.000
Cu5     Cu   0.99974 0.38566 0.69268 1.000
Cu6     Cu   0.97125 0.21506 0.53631 1.000
Cu7     Cu   0.25664 0.73872 0.46886 1.000
Cu8     Cu   0.74485 0.77533 0.45399 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51295 0.27705 0.54583 1.000
O13     O    0.50376 0.54122 0.6185 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9826 0.52055 0.46347 1.000
O16     O    0.48623 0.00897 0.45972 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03066 0.00224 0.62117 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.54143 0.29723 0.71275 1.000
Cu3     Cu   0.23302 0.70442 0.6097 1.000
Cu4     Cu   0.70656 0.89694 0.61263 1.000
Cu5     Cu   0.99955 0.39525 0.69237 1.000
Cu6     Cu   0.96973 0.21408 0.53597 1.000
Cu7     Cu   0.25328 0.7346 0.46942 1.000
Cu8     Cu   0.74664 0.77507 0.45357 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51369 0.27843 0.54595 1.000
O13     O    0.50326 0.54664 0.62019 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.983 0.51831 0.46339 1.000
O16     O    0.49021 0.01391 0.46307 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03045 0.00513 0.62156 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5448 0.30061 0.71357 1.000
Cu3     Cu   0.23169 0.70219 0.60948 1.000
Cu4     Cu   0.70414 0.90523 0.61267 1.000
Cu5     Cu   0.99929 0.40489 0.69201 1.000
Cu6     Cu   0.96826 0.21316 0.53564 1.000
Cu7     Cu   0.24977 0.73039 0.46999 1.000
Cu8     Cu   0.74836 0.77492 0.45316 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51439 0.27979 0.54601 1.000
O13     O    0.5037 0.55135 0.62213 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98411 0.51452 0.46327 1.000
O16     O    0.49434 0.01931 0.46675 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02873 0.00947 0.62194 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.54833 0.30419 0.71433 1.000
Cu3     Cu   0.23023 0.70013 0.60928 1.000
Cu4     Cu   0.70186 0.91348 0.61277 1.000
Cu5     Cu   0.99895 0.41454 0.69159 1.000
Cu6     Cu   0.96685 0.21229 0.53532 1.000
Cu7     Cu   0.24625 0.72626 0.47055 1.000
Cu8     Cu   0.75002 0.77489 0.45276 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51502 0.28131 0.54602 1.000
O13     O    0.50509 0.55508 0.62424 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98569 0.50918 0.46309 1.000
O16     O    0.49828 0.02469 0.47052 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02565 0.01499 0.62231 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.55202 0.30799 0.71502 1.000
Cu3     Cu   0.22863 0.69831 0.6091 1.000
Cu4     Cu   0.69972 0.92161 0.61293 1.000
Cu5     Cu   0.99851 0.42417 0.69111 1.000
Cu6     Cu   0.96552 0.21146 0.53503 1.000
Cu7     Cu   0.24286 0.72234 0.47112 1.000
Cu8     Cu   0.75159 0.77498 0.45237 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51559 0.28318 0.54605 1.000
O13     O    0.50727 0.55772 0.62642 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9874 0.50243 0.46282 1.000
O16     O    0.50175 0.02939 0.47409 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02147 0.02139 0.62264 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.55588 0.31199 0.71564 1.000
Cu3     Cu   0.22691 0.69678 0.60893 1.000
Cu4     Cu   0.69774 0.92956 0.61317 1.000
Cu5     Cu   0.99796 0.43372 0.69058 1.000
Cu6     Cu   0.96428 0.21066 0.53478 1.000
Cu7     Cu   0.23971 0.71872 0.47171 1.000
Cu8     Cu   0.75308 0.77519 0.452 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51607 0.28565 0.54615 1.000
O13     O    0.51 0.55934 0.62862 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98889 0.49452 0.46246 1.000
O16     O    0.50456 0.03257 0.47716 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.01647 0.02834 0.62294 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.55988 0.31619 0.71619 1.000
Cu3     Cu   0.22511 0.69557 0.60879 1.000
Cu4     Cu   0.69589 0.93724 0.61349 1.000
Cu5     Cu   0.99728 0.44315 0.69 1.000
Cu6     Cu   0.96315 0.20986 0.53457 1.000
Cu7     Cu   0.23686 0.71547 0.47231 1.000
Cu8     Cu   0.7545 0.77551 0.45165 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51646 0.28893 0.54638 1.000
O13     O    0.513 0.56013 0.63076 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98987 0.48585 0.46199 1.000
O16     O    0.50663 0.03337 0.47945 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.01094 0.03558 0.6232 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.56403 0.32058 0.71668 1.000
Cu3     Cu   0.22329 0.69472 0.60865 1.000
Cu4     Cu   0.69418 0.94461 0.61391 1.000
Cu5     Cu   0.99645 0.45245 0.68938 1.000
Cu6     Cu   0.96214 0.20905 0.53441 1.000
Cu7     Cu   0.23438 0.71264 0.47293 1.000
Cu8     Cu   0.75585 0.77591 0.45133 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51673 0.29318 0.54677 1.000
O13     O    0.516 0.56032 0.63276 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99017 0.47692 0.46144 1.000
O16     O    0.50789 0.03124 0.48078 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00519 0.0429 0.62345 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.56831 0.32514 0.71711 1.000
Cu3     Cu   0.2215 0.69423 0.60853 1.000
Cu4     Cu   0.69256 0.95158 0.61442 1.000
Cu5     Cu   0.99546 0.46158 0.68873 1.000
Cu6     Cu   0.96125 0.20822 0.53431 1.000
Cu7     Cu   0.23225 0.71021 0.47357 1.000
Cu8     Cu   0.75714 0.77636 0.45102 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51688 0.29842 0.54731 1.000
O13     O    0.51874 0.56022 0.63458 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98971 0.4683 0.46087 1.000
O16     O    0.50832 0.02622 0.48116 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99949 0.05016 0.62372 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.57275 0.32984 0.71748 1.000
Cu3     Cu   0.21977 0.69412 0.60841 1.000
Cu4     Cu   0.69101 0.95812 0.61504 1.000
Cu5     Cu   0.99429 0.47052 0.68805 1.000
Cu6     Cu   0.96049 0.20733 0.53427 1.000
Cu7     Cu   0.23049 0.70819 0.47423 1.000
Cu8     Cu   0.75839 0.77683 0.45073 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51688 0.30451 0.54797 1.000
O13     O    0.52104 0.56013 0.63614 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98854 0.46068 0.46034 1.000
O16     O    0.50786 0.0189 0.48072 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9941 0.05728 0.62403 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.57732 0.33467 0.71782 1.000
Cu3     Cu   0.21816 0.69439 0.60828 1.000
Cu4     Cu   0.68947 0.96416 0.61575 1.000
Cu5     Cu   0.9929 0.47925 0.68735 1.000
Cu6     Cu   0.95986 0.2064 0.53431 1.000
Cu7     Cu   0.22906 0.70654 0.47491 1.000
Cu8     Cu   0.75961 0.77728 0.45047 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51673 0.31128 0.54869 1.000
O13     O    0.52273 0.56035 0.6374 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98673 0.45471 0.45995 1.000
O16     O    0.50648 0.0102 0.47966 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98927 0.06425 0.62441 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.58205 0.33959 0.71813 1.000
Cu3     Cu   0.21669 0.69507 0.60815 1.000
Cu4     Cu   0.68792 0.96966 0.61658 1.000
Cu5     Cu   0.99128 0.48775 0.68665 1.000
Cu6     Cu   0.95936 0.20541 0.53441 1.000
Cu7     Cu   0.22796 0.70522 0.47561 1.000
Cu8     Cu   0.76079 0.77767 0.45023 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5164 0.31852 0.54942 1.000
O13     O    0.5237 0.56112 0.63832 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98442 0.45095 0.4598 1.000
O16     O    0.50416 0.00099 0.47817 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98522 0.07106 0.62488 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.58692 0.34459 0.71843 1.000
Cu3     Cu   0.21541 0.69616 0.60799 1.000
Cu4     Cu   0.68631 0.9746 0.6175 1.000
Cu5     Cu   0.98941 0.49601 0.68594 1.000
Cu6     Cu   0.95897 0.20436 0.53459 1.000
Cu7     Cu   0.22716 0.70421 0.47631 1.000
Cu8     Cu   0.76194 0.778 0.45 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5159 0.32608 0.55014 1.000
O13     O    0.5239 0.56268 0.63886 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98174 0.44973 0.45994 1.000
O16     O    0.5009 0.992 0.47639 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98211 0.07772 0.62545 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.59194 0.34967 0.71871 1.000
Cu3     Cu   0.21434 0.69768 0.6078 1.000
Cu4     Cu   0.68462 0.97894 0.61852 1.000
Cu5     Cu   0.98726 0.50401 0.68523 1.000
Cu6     Cu   0.95871 0.20326 0.53483 1.000
Cu7     Cu   0.22664 0.70347 0.47701 1.000
Cu8     Cu   0.76304 0.77824 0.4498 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51522 0.33386 0.55082 1.000
O13     O    0.52325 0.56518 0.63904 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97882 0.45113 0.46038 1.000
O16     O    0.49677 0.98374 0.47443 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98005 0.08425 0.62615 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5971 0.35482 0.71898 1.000
Cu3     Cu   0.2135 0.69965 0.60758 1.000
Cu4     Cu   0.68285 0.9827 0.61963 1.000
Cu5     Cu   0.98482 0.51175 0.68454 1.000
Cu6     Cu   0.95854 0.20213 0.53515 1.000
Cu7     Cu   0.22639 0.70298 0.4777 1.000
Cu8     Cu   0.76406 0.77841 0.44961 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51437 0.34179 0.55144 1.000
O13     O    0.52176 0.56868 0.63888 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97582 0.45492 0.46106 1.000
O16     O    0.49188 0.97653 0.47233 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97907 0.09061 0.62697 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.60238 0.36006 0.71924 1.000
Cu3     Cu   0.2129 0.70207 0.60732 1.000
Cu4     Cu   0.68099 0.98587 0.62083 1.000
Cu5     Cu   0.98208 0.51922 0.68386 1.000
Cu6     Cu   0.95848 0.20097 0.53553 1.000
Cu7     Cu   0.22638 0.70271 0.47837 1.000
Cu8     Cu   0.76493 0.77857 0.44946 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51336 0.34981 0.55201 1.000
O13     O    0.51946 0.57321 0.63843 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97293 0.46063 0.46192 1.000
O16     O    0.48646 0.97059 0.47015 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9791 0.09675 0.62792 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.60774 0.3654 0.71947 1.000
Cu3     Cu   0.21255 0.70496 0.60701 1.000
Cu4     Cu   0.67909 0.98848 0.62211 1.000
Cu5     Cu   0.97904 0.52642 0.68321 1.000
Cu6     Cu   0.9585 0.19982 0.53597 1.000
Cu7     Cu   0.22659 0.70266 0.47902 1.000
Cu8     Cu   0.76559 0.77878 0.44932 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51221 0.35785 0.5525 1.000
O13     O    0.51641 0.57875 0.63779 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97037 0.46757 0.46286 1.000
O16     O    0.48079 0.96605 0.46791 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98001 0.1026 0.62898 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.61316 0.37087 0.71968 1.000
Cu3     Cu   0.21243 0.70833 0.60667 1.000
Cu4     Cu   0.67717 0.99056 0.62345 1.000
Cu5     Cu   0.97573 0.53335 0.68258 1.000
Cu6     Cu   0.9586 0.19869 0.53647 1.000
Cu7     Cu   0.22699 0.70279 0.47963 1.000
Cu8     Cu   0.76594 0.77912 0.4492 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51093 0.36586 0.55292 1.000
O13     O    0.51272 0.58524 0.63705 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96837 0.47493 0.46382 1.000
O16     O    0.47523 0.963 0.46563 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98163 0.10807 0.63014 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.61859 0.37647 0.71986 1.000
Cu3     Cu   0.21253 0.71219 0.6063 1.000
Cu4     Cu   0.67529 0.99216 0.62486 1.000
Cu5     Cu   0.97217 0.54002 0.68196 1.000
Cu6     Cu   0.95876 0.19762 0.53701 1.000
Cu7     Cu   0.22753 0.7031 0.4802 1.000
Cu8     Cu   0.76591 0.77969 0.44911 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50956 0.37377 0.55325 1.000
O13     O    0.50853 0.5926 0.63629 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96716 0.48191 0.46474 1.000
O16     O    0.47013 0.96148 0.46333 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98375 0.11308 0.63138 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.62397 0.38218 0.71999 1.000
Cu3     Cu   0.2128 0.71656 0.60589 1.000
Cu4     Cu   0.67349 0.99333 0.62631 1.000
Cu5     Cu   0.96842 0.54644 0.68137 1.000
Cu6     Cu   0.95899 0.19663 0.5376 1.000
Cu7     Cu   0.22818 0.70355 0.48072 1.000
Cu8     Cu   0.7654 0.78056 0.44903 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50812 0.38151 0.55351 1.000
O13     O    0.50401 0.60072 0.63563 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9669 0.48775 0.4656 1.000
O16     O    0.46579 0.9615 0.46103 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98617 0.11754 0.63266 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.62924 0.38801 0.72009 1.000
Cu3     Cu   0.21318 0.72142 0.60546 1.000
Cu4     Cu   0.67181 0.99412 0.6278 1.000
Cu5     Cu   0.96452 0.55264 0.68078 1.000
Cu6     Cu   0.95927 0.19574 0.53823 1.000
Cu7     Cu   0.22893 0.70416 0.48118 1.000
Cu8     Cu   0.7644 0.78179 0.44897 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50665 0.38902 0.55367 1.000
O13     O    0.49934 0.60947 0.63514 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96764 0.49194 0.46639 1.000
O16     O    0.46246 0.96297 0.45876 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98869 0.12139 0.63396 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.63433 0.39392 0.72016 1.000
Cu3     Cu   0.2136 0.72681 0.60501 1.000
Cu4     Cu   0.67029 0.99461 0.62931 1.000
Cu5     Cu   0.96055 0.55864 0.6802 1.000
Cu6     Cu   0.95961 0.19497 0.53889 1.000
Cu7     Cu   0.22976 0.70494 0.48158 1.000
Cu8     Cu   0.76288 0.78336 0.44891 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50518 0.39626 0.55375 1.000
O13     O    0.49474 0.61867 0.63487 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96927 0.49425 0.46708 1.000
O16     O    0.46026 0.96566 0.45657 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99115 0.12456 0.63525 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.63917 0.39987 0.7202 1.000
Cu3     Cu   0.21398 0.73273 0.60454 1.000
Cu4     Cu   0.66897 0.99485 0.63085 1.000
Cu5     Cu   0.9566 0.5645 0.67961 1.000
Cu6     Cu   0.95998 0.19432 0.5396 1.000
Cu7     Cu   0.23069 0.70592 0.48191 1.000
Cu8     Cu   0.76089 0.78521 0.44888 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50373 0.40319 0.55374 1.000
O13     O    0.49042 0.62807 0.63488 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97153 0.49467 0.46766 1.000
O16     O    0.45921 0.96925 0.45453 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99339 0.12701 0.63649 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.64368 0.40583 0.72023 1.000
Cu3     Cu   0.21424 0.73919 0.60406 1.000
Cu4     Cu   0.66788 0.99491 0.63241 1.000
Cu5     Cu   0.95276 0.57025 0.67899 1.000
Cu6     Cu   0.9604 0.1938 0.54034 1.000
Cu7     Cu   0.23173 0.70712 0.48217 1.000
Cu8     Cu   0.75851 0.78726 0.44886 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50235 0.40979 0.55366 1.000
O13     O    0.48659 0.63735 0.63518 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9741 0.4934 0.46809 1.000
O16     O    0.4592 0.9733 0.45272 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9953 0.12871 0.63766 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.64778 0.41174 0.72025 1.000
Cu3     Cu   0.21431 0.74619 0.60357 1.000
Cu4     Cu   0.66704 0.99486 0.63397 1.000
Cu5     Cu   0.94914 0.57593 0.67834 1.000
Cu6     Cu   0.96085 0.19341 0.54111 1.000
Cu7     Cu   0.23289 0.70857 0.48234 1.000
Cu8     Cu   0.75581 0.78942 0.44886 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50105 0.41605 0.55352 1.000
O13     O    0.4834 0.64617 0.63578 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97664 0.49073 0.46836 1.000
O16     O    0.4601 0.97727 0.45125 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99679 0.12966 0.63874 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65137 0.41755 0.72029 1.000
Cu3     Cu   0.21415 0.75373 0.60308 1.000
Cu4     Cu   0.66648 0.99477 0.63553 1.000
Cu5     Cu   0.94584 0.58161 0.67763 1.000
Cu6     Cu   0.96135 0.19317 0.54193 1.000
Cu7     Cu   0.23418 0.7103 0.48243 1.000
Cu8     Cu   0.75288 0.79158 0.44888 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49985 0.422 0.55334 1.000
O13     O    0.48089 0.65418 0.63664 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9789 0.48701 0.46845 1.000
O16     O    0.46169 0.98064 0.45024 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99779 0.12988 0.6397 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65438 0.42321 0.72036 1.000
Cu3     Cu   0.21374 0.76181 0.60258 1.000
Cu4     Cu   0.66623 0.99472 0.6371 1.000
Cu5     Cu   0.94295 0.58732 0.67686 1.000
Cu6     Cu   0.96188 0.19307 0.54278 1.000
Cu7     Cu   0.23558 0.7123 0.48243 1.000
Cu8     Cu   0.74981 0.79366 0.44894 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49877 0.42765 0.55312 1.000
O13     O    0.47902 0.66107 0.63775 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98069 0.48259 0.46836 1.000
O16     O    0.46376 0.98301 0.44977 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99826 0.12937 0.64054 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65675 0.42869 0.72046 1.000
Cu3     Cu   0.2131 0.77039 0.60208 1.000
Cu4     Cu   0.6663 0.99476 0.63867 1.000
Cu5     Cu   0.94057 0.5931 0.67601 1.000
Cu6     Cu   0.96246 0.19314 0.54366 1.000
Cu7     Cu   0.23705 0.71454 0.48232 1.000
Cu8     Cu   0.74667 0.79557 0.44903 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49781 0.43303 0.55289 1.000
O13     O    0.47763 0.66658 0.63906 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98197 0.47782 0.46811 1.000
O16     O    0.4661 0.98414 0.44993 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99817 0.12817 0.64125 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65842 0.43395 0.72061 1.000
Cu3     Cu   0.21228 0.77945 0.60159 1.000
Cu4     Cu   0.66669 0.99494 0.64023 1.000
Cu5     Cu   0.93874 0.59899 0.67507 1.000
Cu6     Cu   0.96307 0.19339 0.54457 1.000
Cu7     Cu   0.23855 0.71698 0.48211 1.000
Cu8     Cu   0.74357 0.79724 0.44915 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49698 0.43815 0.55266 1.000
O13     O    0.47649 0.67054 0.64051 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98273 0.47303 0.46776 1.000
O16     O    0.46849 0.98413 0.4507 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99754 0.12632 0.64183 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65936 0.43899 0.72083 1.000
Cu3     Cu   0.21135 0.78894 0.60112 1.000
Cu4     Cu   0.66739 0.99531 0.64178 1.000
Cu5     Cu   0.93751 0.60499 0.67404 1.000
Cu6     Cu   0.96372 0.19385 0.54549 1.000
Cu7     Cu   0.24003 0.71957 0.4818 1.000
Cu8     Cu   0.74057 0.79859 0.4493 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49627 0.44304 0.55243 1.000
O13     O    0.47535 0.6729 0.64207 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98306 0.46853 0.46733 1.000
O16     O    0.47071 0.98335 0.45204 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99637 0.12388 0.64228 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65959 0.44379 0.7211 1.000
Cu3     Cu   0.21038 0.79879 0.60067 1.000
Cu4     Cu   0.66837 0.99585 0.64333 1.000
Cu5     Cu   0.93689 0.61108 0.67291 1.000
Cu6     Cu   0.96439 0.19455 0.54641 1.000
Cu7     Cu   0.24141 0.72225 0.48139 1.000
Cu8     Cu   0.73779 0.79953 0.4495 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49568 0.44772 0.55223 1.000
O13     O    0.47404 0.67372 0.64366 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98303 0.4646 0.46689 1.000
O16     O    0.47254 0.98246 0.45386 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99469 0.12095 0.64262 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65914 0.44838 0.72142 1.000
Cu3     Cu   0.20945 0.80894 0.60025 1.000
Cu4     Cu   0.66957 0.99658 0.64487 1.000
Cu5     Cu   0.93684 0.6172 0.6717 1.000
Cu6     Cu   0.96508 0.19553 0.54732 1.000
Cu7     Cu   0.24264 0.72493 0.48087 1.000
Cu8     Cu   0.73531 0.8 0.44972 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49522 0.45219 0.55205 1.000
O13     O    0.47243 0.67317 0.64526 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98275 0.4615 0.46652 1.000
O16     O    0.4738 0.98219 0.45605 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99257 0.11762 0.64287 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65806 0.45278 0.7218 1.000
Cu3     Cu   0.20865 0.81932 0.59985 1.000
Cu4     Cu   0.67092 0.99745 0.64639 1.000
Cu5     Cu   0.93733 0.6233 0.67041 1.000
Cu6     Cu   0.96577 0.19683 0.54819 1.000
Cu7     Cu   0.24365 0.72754 0.48026 1.000
Cu8     Cu   0.7332 0.79992 0.44998 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49487 0.45648 0.55192 1.000
O13     O    0.4705 0.67152 0.64681 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98229 0.45941 0.46626 1.000
O16     O    0.47439 0.98327 0.4585 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99009 0.11406 0.64306 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65642 0.45704 0.72221 1.000
Cu3     Cu   0.20807 0.82981 0.59949 1.000
Cu4     Cu   0.67231 0.99843 0.64788 1.000
Cu5     Cu   0.93829 0.62929 0.66906 1.000
Cu6     Cu   0.96643 0.19849 0.54902 1.000
Cu7     Cu   0.24437 0.73001 0.47956 1.000
Cu8     Cu   0.73152 0.79927 0.45026 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49463 0.46057 0.55182 1.000
O13     O    0.46827 0.66908 0.64827 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98175 0.45847 0.46617 1.000
O16     O    0.47433 0.98628 0.46113 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98733 0.11044 0.64322 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.6543 0.4612 0.72264 1.000
Cu3     Cu   0.20778 0.84033 0.59916 1.000
Cu4     Cu   0.67365 0.99947 0.64936 1.000
Cu5     Cu   0.93964 0.63503 0.66768 1.000
Cu6     Cu   0.96704 0.20056 0.54978 1.000
Cu7     Cu   0.24477 0.73227 0.47878 1.000
Cu8     Cu   0.73024 0.79807 0.45056 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49448 0.46446 0.55178 1.000
O13     O    0.46581 0.6662 0.64961 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98118 0.45876 0.46627 1.000
O16     O    0.47384 0.99157 0.46387 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98443 0.10698 0.64339 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.65178 0.46528 0.72309 1.000
Cu3     Cu   0.20786 0.85078 0.59886 1.000
Cu4     Cu   0.67483 0.00053 0.65081 1.000
Cu5     Cu   0.94132 0.64044 0.66629 1.000
Cu6     Cu   0.96757 0.20308 0.55046 1.000
Cu7     Cu   0.24481 0.73429 0.47793 1.000
Cu8     Cu   0.72933 0.79634 0.45089 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49441 0.46817 0.55178 1.000
O13     O    0.46317 0.66319 0.6508 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98063 0.46026 0.46656 1.000
O16     O    0.47318 0.99924 0.46664 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98152 0.10393 0.6436 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.64895 0.46932 0.72353 1.000
Cu3     Cu   0.20839 0.86107 0.59858 1.000
Cu4     Cu   0.67574 0.00159 0.65223 1.000
Cu5     Cu   0.94325 0.64537 0.6649 1.000
Cu6     Cu   0.96799 0.20609 0.55105 1.000
Cu7     Cu   0.24451 0.73607 0.47701 1.000
Cu8     Cu   0.7287 0.79418 0.45124 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49441 0.47167 0.55183 1.000
O13     O    0.46044 0.66031 0.65181 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98017 0.4629 0.46702 1.000
O16     O    0.47265 0.00911 0.46941 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97874 0.10159 0.64387 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.64587 0.47333 0.72396 1.000
Cu3     Cu   0.20943 0.87111 0.59832 1.000
Cu4     Cu   0.67629 0.00262 0.65363 1.000
Cu5     Cu   0.94538 0.64971 0.66353 1.000
Cu6     Cu   0.96828 0.20962 0.55153 1.000
Cu7     Cu   0.2439 0.73766 0.47604 1.000
Cu8     Cu   0.72828 0.79165 0.45162 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49447 0.47495 0.55194 1.000
O13     O    0.45769 0.65782 0.65262 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9798 0.46653 0.46762 1.000
O16     O    0.47244 0.02075 0.4721 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97626 0.10024 0.6442 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.6426 0.47734 0.72437 1.000
Cu3     Cu   0.21101 0.88084 0.59808 1.000
Cu4     Cu   0.67642 0.0036 0.65499 1.000
Cu5     Cu   0.94764 0.65336 0.66219 1.000
Cu6     Cu   0.9684 0.21368 0.5519 1.000
Cu7     Cu   0.24305 0.73915 0.47503 1.000
Cu8     Cu   0.72798 0.78887 0.45203 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49456 0.47802 0.55209 1.000
O13     O    0.45495 0.65589 0.65322 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97954 0.47093 0.46829 1.000
O16     O    0.47263 0.03361 0.47467 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97421 0.10014 0.6446 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.6392 0.48135 0.72475 1.000
Cu3     Cu   0.21316 0.89021 0.59786 1.000
Cu4     Cu   0.67608 0.00451 0.65632 1.000
Cu5     Cu   0.95001 0.65624 0.6609 1.000
Cu6     Cu   0.96833 0.21828 0.55217 1.000
Cu7     Cu   0.24204 0.74062 0.474 1.000
Cu8     Cu   0.72776 0.78593 0.45248 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49468 0.48084 0.55228 1.000
O13     O    0.45227 0.65465 0.6536 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97938 0.47587 0.46897 1.000
O16     O    0.47323 0.04708 0.47707 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97268 0.10151 0.64505 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.63571 0.48535 0.7251 1.000
Cu3     Cu   0.21588 0.89923 0.59765 1.000
Cu4     Cu   0.67528 0.00534 0.65763 1.000
Cu5     Cu   0.95242 0.65833 0.65966 1.000
Cu6     Cu   0.96808 0.22339 0.55234 1.000
Cu7     Cu   0.24095 0.74218 0.47295 1.000
Cu8     Cu   0.72755 0.78292 0.45296 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49482 0.48341 0.55252 1.000
O13     O    0.4497 0.65422 0.65376 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97928 0.48108 0.46961 1.000
O16     O    0.47418 0.0606 0.47924 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97171 0.10445 0.64553 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.63217 0.48934 0.72541 1.000
Cu3     Cu   0.21914 0.90787 0.59745 1.000
Cu4     Cu   0.67402 0.00608 0.6589 1.000
Cu5     Cu   0.95486 0.65962 0.65847 1.000
Cu6     Cu   0.96763 0.22898 0.55242 1.000
Cu7     Cu   0.23984 0.7439 0.47191 1.000
Cu8     Cu   0.72732 0.77993 0.45348 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49495 0.48571 0.55278 1.000
O13     O    0.44726 0.65464 0.65369 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97921 0.48628 0.47015 1.000
O16     O    0.47542 0.07373 0.48113 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97126 0.10893 0.64602 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.62861 0.49333 0.72567 1.000
Cu3     Cu   0.2229 0.91615 0.59726 1.000
Cu4     Cu   0.67237 0.00673 0.66014 1.000
Cu5     Cu   0.9573 0.66017 0.65733 1.000
Cu6     Cu   0.96699 0.23502 0.55242 1.000
Cu7     Cu   0.23878 0.74585 0.47089 1.000
Cu8     Cu   0.72704 0.77701 0.45404 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49508 0.48773 0.55307 1.000
O13     O    0.44499 0.65593 0.6534 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97913 0.49124 0.47056 1.000
O16     O    0.4769 0.08613 0.48273 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97125 0.11482 0.64649 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.62504 0.4973 0.7259 1.000
Cu3     Cu   0.22711 0.92411 0.59708 1.000
Cu4     Cu   0.67039 0.00728 0.66134 1.000
Cu5     Cu   0.95971 0.66006 0.65624 1.000
Cu6     Cu   0.96618 0.24145 0.55236 1.000
Cu7     Cu   0.23779 0.74808 0.46988 1.000
Cu8     Cu   0.7267 0.77423 0.45463 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49519 0.48946 0.55339 1.000
O13     O    0.44292 0.65811 0.6529 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97899 0.49572 0.47079 1.000
O16     O    0.47856 0.09758 0.48402 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97155 0.1219 0.64693 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.62148 0.50124 0.72609 1.000
Cu3     Cu   0.23169 0.93177 0.59692 1.000
Cu4     Cu   0.66818 0.00774 0.6625 1.000
Cu5     Cu   0.96207 0.65936 0.65519 1.000
Cu6     Cu   0.96521 0.24819 0.55225 1.000
Cu7     Cu   0.23692 0.7506 0.46891 1.000
Cu8     Cu   0.72628 0.77164 0.45525 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49528 0.49091 0.55373 1.000
O13     O    0.44109 0.66113 0.65221 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97878 0.49953 0.47083 1.000
O16     O    0.48037 0.10791 0.48498 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97201 0.12988 0.6473 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.61795 0.50514 0.72623 1.000
Cu3     Cu   0.23656 0.93918 0.59676 1.000
Cu4     Cu   0.66581 0.00812 0.66362 1.000
Cu5     Cu   0.96438 0.65818 0.65418 1.000
Cu6     Cu   0.96412 0.25519 0.5521 1.000
Cu7     Cu   0.23618 0.75342 0.46798 1.000
Cu8     Cu   0.72577 0.76928 0.4559 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49534 0.49207 0.55408 1.000
O13     O    0.43955 0.66492 0.65135 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97851 0.50254 0.47067 1.000
O16     O    0.48229 0.11703 0.48561 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97247 0.13849 0.6476 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.61445 0.50899 0.72632 1.000
Cu3     Cu   0.24165 0.94638 0.59662 1.000
Cu4     Cu   0.66336 0.00846 0.66469 1.000
Cu5     Cu   0.96662 0.65662 0.6532 1.000
Cu6     Cu   0.96294 0.26237 0.55194 1.000
Cu7     Cu   0.2356 0.75654 0.46709 1.000
Cu8     Cu   0.72514 0.76718 0.45658 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49536 0.49295 0.55445 1.000
O13     O    0.43833 0.66938 0.65036 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9782 0.50468 0.4703 1.000
O16     O    0.4843 0.12488 0.48592 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97282 0.14746 0.64778 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.61099 0.51278 0.72637 1.000
Cu3     Cu   0.24688 0.95342 0.59648 1.000
Cu4     Cu   0.6609 0.00877 0.6657 1.000
Cu5     Cu   0.96878 0.65476 0.65226 1.000
Cu6     Cu   0.96168 0.26968 0.55176 1.000
Cu7     Cu   0.23516 0.75994 0.46623 1.000
Cu8     Cu   0.72441 0.76538 0.45727 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49536 0.49357 0.55483 1.000
O13     O    0.43748 0.67437 0.64926 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9779 0.50592 0.46971 1.000
O16     O    0.48636 0.1314 0.48592 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97294 0.15658 0.64785 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.60757 0.51648 0.72638 1.000
Cu3     Cu   0.25216 0.96033 0.59635 1.000
Cu4     Cu   0.6585 0.00909 0.66665 1.000
Cu5     Cu   0.97086 0.6527 0.65136 1.000
Cu6     Cu   0.96037 0.27705 0.55158 1.000
Cu7     Cu   0.23487 0.7636 0.46542 1.000
Cu8     Cu   0.72355 0.76388 0.45799 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49531 0.49391 0.55521 1.000
O13     O    0.43702 0.67971 0.6481 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97767 0.50631 0.46892 1.000
O16     O    0.48845 0.13654 0.48562 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97276 0.16565 0.64779 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.60419 0.5201 0.72635 1.000
Cu3     Cu   0.25742 0.96718 0.59622 1.000
Cu4     Cu   0.65621 0.00947 0.66755 1.000
Cu5     Cu   0.97285 0.6505 0.65049 1.000
Cu6     Cu   0.95905 0.28441 0.5514 1.000
Cu7     Cu   0.23473 0.76751 0.46465 1.000
Cu8     Cu   0.72257 0.76272 0.45871 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49524 0.49398 0.55558 1.000
O13     O    0.43698 0.68519 0.64693 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97756 0.50593 0.46794 1.000
O16     O    0.49056 0.14026 0.48505 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97224 0.17449 0.64759 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.60085 0.52359 0.72628 1.000
Cu3     Cu   0.26259 0.97401 0.59608 1.000
Cu4     Cu   0.65407 0.00995 0.66838 1.000
Cu5     Cu   0.97476 0.64825 0.64965 1.000
Cu6     Cu   0.95772 0.29173 0.55123 1.000
Cu7     Cu   0.23471 0.77164 0.46392 1.000
Cu8     Cu   0.72148 0.76188 0.45945 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49513 0.49378 0.55595 1.000
O13     O    0.43738 0.69058 0.64578 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97761 0.50492 0.46679 1.000
O16     O    0.49265 0.14256 0.48423 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97136 0.18292 0.64724 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.59756 0.52695 0.72617 1.000
Cu3     Cu   0.26762 0.98087 0.59592 1.000
Cu4     Cu   0.65213 0.01057 0.66914 1.000
Cu5     Cu   0.97658 0.64605 0.64886 1.000
Cu6     Cu   0.95641 0.29897 0.55105 1.000
Cu7     Cu   0.2348 0.77597 0.46322 1.000
Cu8     Cu   0.72029 0.76137 0.4602 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49499 0.49332 0.55631 1.000
O13     O    0.43822 0.69563 0.64469 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97783 0.5035 0.46551 1.000
O16     O    0.49472 0.1434 0.4832 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97009 0.19075 0.64676 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.59431 0.53017 0.72604 1.000
Cu3     Cu   0.27246 0.98781 0.59575 1.000
Cu4     Cu   0.65042 0.01139 0.66984 1.000
Cu5     Cu   0.97832 0.64399 0.6481 1.000
Cu6     Cu   0.95514 0.30609 0.55087 1.000
Cu7     Cu   0.23499 0.78046 0.46256 1.000
Cu8     Cu   0.719 0.76119 0.46096 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49482 0.49258 0.55664 1.000
O13     O    0.43947 0.7001 0.6437 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97824 0.50188 0.46415 1.000
O16     O    0.49672 0.14276 0.48198 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96846 0.19775 0.64616 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.59109 0.53321 0.72587 1.000
Cu3     Cu   0.27706 0.99485 0.59556 1.000
Cu4     Cu   0.64896 0.01245 0.67048 1.000
Cu5     Cu   0.97998 0.64218 0.6474 1.000
Cu6     Cu   0.9539 0.31307 0.55066 1.000
Cu7     Cu   0.23528 0.7851 0.46194 1.000
Cu8     Cu   0.71765 0.76131 0.46172 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49463 0.49157 0.55694 1.000
O13     O    0.44111 0.70382 0.64284 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97881 0.50037 0.46278 1.000
O16     O    0.49865 0.14063 0.48063 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96648 0.20364 0.64545 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5879 0.53607 0.72568 1.000
Cu3     Cu   0.28141 0.00201 0.59534 1.000
Cu4     Cu   0.64777 0.0138 0.67106 1.000
Cu5     Cu   0.98158 0.64072 0.64674 1.000
Cu6     Cu   0.95271 0.31988 0.55042 1.000
Cu7     Cu   0.23564 0.78988 0.46135 1.000
Cu8     Cu   0.71625 0.76173 0.46249 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49443 0.49029 0.5572 1.000
O13     O    0.44304 0.70664 0.64212 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97949 0.49925 0.46146 1.000
O16     O    0.50047 0.13697 0.47919 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96415 0.20817 0.64466 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.58474 0.53873 0.72547 1.000
Cu3     Cu   0.28549 0.0093 0.5951 1.000
Cu4     Cu   0.64688 0.01548 0.67158 1.000
Cu5     Cu   0.98312 0.63971 0.64613 1.000
Cu6     Cu   0.95158 0.32651 0.55013 1.000
Cu7     Cu   0.23607 0.79477 0.46079 1.000
Cu8     Cu   0.71483 0.76241 0.46327 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49421 0.48876 0.55742 1.000
O13     O    0.44518 0.70853 0.64154 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98023 0.49886 0.46028 1.000
O16     O    0.50214 0.13175 0.47771 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9615 0.21111 0.6438 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5816 0.54118 0.72525 1.000
Cu3     Cu   0.28931 0.01669 0.59484 1.000
Cu4     Cu   0.64628 0.01751 0.67204 1.000
Cu5     Cu   0.98462 0.63923 0.64559 1.000
Cu6     Cu   0.9505 0.33295 0.54977 1.000
Cu7     Cu   0.23656 0.79975 0.46026 1.000
Cu8     Cu   0.71342 0.76333 0.46404 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.494 0.48698 0.5576 1.000
O13     O    0.4474 0.70951 0.64109 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98097 0.4995 0.45932 1.000
O16     O    0.50362 0.12498 0.47625 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95855 0.2123 0.64289 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.57846 0.54341 0.72501 1.000
Cu3     Cu   0.29288 0.02417 0.59457 1.000
Cu4     Cu   0.64599 0.01992 0.67245 1.000
Cu5     Cu   0.9861 0.63931 0.6451 1.000
Cu6     Cu   0.94947 0.33917 0.54933 1.000
Cu7     Cu   0.23711 0.80481 0.45976 1.000
Cu8     Cu   0.71205 0.76445 0.46481 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49381 0.485 0.55772 1.000
O13     O    0.44958 0.70969 0.64074 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98166 0.5014 0.45862 1.000
O16     O    0.50483 0.11669 0.47484 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9553 0.21173 0.64196 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.57532 0.54542 0.72476 1.000
Cu3     Cu   0.2962 0.03168 0.59428 1.000
Cu4     Cu   0.64599 0.02271 0.67281 1.000
Cu5     Cu   0.98757 0.63995 0.64468 1.000
Cu6     Cu   0.9485 0.34518 0.54881 1.000
Cu7     Cu   0.2377 0.80994 0.45928 1.000
Cu8     Cu   0.71075 0.76571 0.46558 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49364 0.48283 0.55779 1.000
O13     O    0.45158 0.70925 0.64049 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98226 0.50475 0.45822 1.000
O16     O    0.50569 0.10703 0.47355 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95179 0.20953 0.641 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.57218 0.5472 0.7245 1.000
Cu3     Cu   0.29929 0.03916 0.594 1.000
Cu4     Cu   0.64629 0.02586 0.67311 1.000
Cu5     Cu   0.98903 0.64112 0.64432 1.000
Cu6     Cu   0.94757 0.35095 0.54821 1.000
Cu7     Cu   0.23833 0.81511 0.45882 1.000
Cu8     Cu   0.70957 0.76706 0.46633 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49351 0.48053 0.5578 1.000
O13     O    0.4533 0.70841 0.6403 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98275 0.5096 0.4581 1.000
O16     O    0.50605 0.09624 0.47238 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94808 0.20595 0.64003 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.56902 0.54875 0.72425 1.000
Cu3     Cu   0.30215 0.04656 0.59373 1.000
Cu4     Cu   0.64686 0.02936 0.67335 1.000
Cu5     Cu   0.99048 0.64276 0.64403 1.000
Cu6     Cu   0.94669 0.35648 0.54752 1.000
Cu7     Cu   0.23899 0.8203 0.45838 1.000
Cu8     Cu   0.70858 0.76839 0.46707 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49345 0.47816 0.55776 1.000
O13     O    0.45465 0.70741 0.64014 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9831 0.51593 0.45823 1.000
O16     O    0.50576 0.08473 0.47138 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94424 0.20134 0.63904 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.56585 0.55009 0.72399 1.000
Cu3     Cu   0.30479 0.05379 0.59347 1.000
Cu4     Cu   0.64768 0.03318 0.67354 1.000
Cu5     Cu   0.99193 0.6448 0.6438 1.000
Cu6     Cu   0.94585 0.36174 0.54675 1.000
Cu7     Cu   0.23964 0.82545 0.45796 1.000
Cu8     Cu   0.70786 0.76961 0.46779 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49348 0.47578 0.55767 1.000
O13     O    0.45554 0.70647 0.64 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98333 0.52364 0.45854 1.000
O16     O    0.50461 0.07308 0.47053 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94036 0.19606 0.63802 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.56266 0.55122 0.72373 1.000
Cu3     Cu   0.30718 0.06078 0.59325 1.000
Cu4     Cu   0.64874 0.03727 0.67367 1.000
Cu5     Cu   0.99338 0.64719 0.64363 1.000
Cu6     Cu   0.94503 0.3667 0.54593 1.000
Cu7     Cu   0.24023 0.83054 0.45757 1.000
Cu8     Cu   0.70748 0.77059 0.4685 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49363 0.47349 0.55751 1.000
O13     O    0.45592 0.70582 0.63986 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98344 0.53258 0.45895 1.000
O16     O    0.50244 0.06204 0.46984 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93657 0.19047 0.63696 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.55943 0.55215 0.72347 1.000
Cu3     Cu   0.30932 0.06745 0.59306 1.000
Cu4     Cu   0.64999 0.04158 0.67374 1.000
Cu5     Cu   0.99481 0.64988 0.64351 1.000
Cu6     Cu   0.94425 0.37136 0.54507 1.000
Cu7     Cu   0.24071 0.83548 0.45719 1.000
Cu8     Cu   0.70754 0.77124 0.46917 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49393 0.47137 0.5573 1.000
O13     O    0.45575 0.70564 0.63968 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98349 0.54255 0.45936 1.000
O16     O    0.49916 0.05234 0.4693 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.933 0.18485 0.63583 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.55618 0.5529 0.72322 1.000
Cu3     Cu   0.31117 0.07373 0.59293 1.000
Cu4     Cu   0.6514 0.04608 0.67376 1.000
Cu5     Cu   0.99623 0.65283 0.64344 1.000
Cu6     Cu   0.94349 0.3757 0.54419 1.000
Cu7     Cu   0.24096 0.84021 0.45682 1.000
Cu8     Cu   0.70807 0.77152 0.46983 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49443 0.46953 0.55702 1.000
O13     O    0.45501 0.70608 0.63945 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98353 0.55333 0.45967 1.000
O16     O    0.49494 0.04467 0.46888 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92981 0.17947 0.63461 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.55288 0.5535 0.72297 1.000
Cu3     Cu   0.3127 0.07953 0.59285 1.000
Cu4     Cu   0.65295 0.05071 0.67373 1.000
Cu5     Cu   0.99763 0.65601 0.6434 1.000
Cu6     Cu   0.94275 0.3797 0.5433 1.000
Cu7     Cu   0.24087 0.84462 0.45647 1.000
Cu8     Cu   0.70908 0.77146 0.47046 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49516 0.46804 0.55668 1.000
O13     O    0.45369 0.70722 0.63916 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98366 0.56468 0.45984 1.000
O16     O    0.49027 0.03954 0.46859 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92716 0.17451 0.63328 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.54953 0.55398 0.72271 1.000
Cu3     Cu   0.31388 0.08478 0.59285 1.000
Cu4     Cu   0.65457 0.05544 0.67365 1.000
Cu5     Cu   0.99902 0.65942 0.64339 1.000
Cu6     Cu   0.94203 0.38335 0.54242 1.000
Cu7     Cu   0.24028 0.84862 0.45613 1.000
Cu8     Cu   0.71049 0.77116 0.47106 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49617 0.46701 0.55626 1.000
O13     O    0.45179 0.70914 0.63878 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98398 0.57629 0.45979 1.000
O16     O    0.48591 0.03731 0.46845 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92523 0.17009 0.63182 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5461 0.55436 0.72245 1.000
Cu3     Cu   0.31467 0.08945 0.59292 1.000
Cu4     Cu   0.65626 0.06024 0.67352 1.000
Cu5     Cu   0.0004 0.66305 0.64341 1.000
Cu6     Cu   0.94133 0.38667 0.54155 1.000
Cu7     Cu   0.23905 0.85213 0.45579 1.000
Cu8     Cu   0.7122 0.77076 0.47165 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49749 0.46652 0.55577 1.000
O13     O    0.44934 0.71183 0.63832 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98459 0.58781 0.45952 1.000
O16     O    0.48271 0.03814 0.46847 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92415 0.1663 0.63021 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.54257 0.55468 0.72218 1.000
Cu3     Cu   0.31506 0.0935 0.59309 1.000
Cu4     Cu   0.65798 0.06511 0.67335 1.000
Cu5     Cu   0.00177 0.6669 0.64344 1.000
Cu6     Cu   0.94066 0.38968 0.54068 1.000
Cu7     Cu   0.23712 0.85515 0.45545 1.000
Cu8     Cu   0.71409 0.77041 0.4722 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49916 0.46662 0.5552 1.000
O13     O    0.44635 0.71527 0.63776 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9856 0.59877 0.459 1.000
O16     O    0.48129 0.04201 0.46868 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92403 0.16317 0.62842 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.53893 0.55496 0.72188 1.000
Cu3     Cu   0.31502 0.09693 0.59336 1.000
Cu4     Cu   0.65974 0.07003 0.67314 1.000
Cu5     Cu   0.00314 0.671 0.64347 1.000
Cu6     Cu   0.94004 0.39239 0.53983 1.000
Cu7     Cu   0.23456 0.85774 0.45511 1.000
Cu8     Cu   0.71605 0.77027 0.47273 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50119 0.46734 0.55455 1.000
O13     O    0.44287 0.71938 0.6371 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98702 0.60865 0.45825 1.000
O16     O    0.48184 0.04862 0.4691 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92492 0.1607 0.62647 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.53515 0.55526 0.72155 1.000
Cu3     Cu   0.31452 0.09977 0.59372 1.000
Cu4     Cu   0.66153 0.07501 0.67288 1.000
Cu5     Cu   0.00451 0.67534 0.6435 1.000
Cu6     Cu   0.93947 0.39482 0.53897 1.000
Cu7     Cu   0.23152 0.86007 0.45477 1.000
Cu8     Cu   0.71798 0.77046 0.47323 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50359 0.46868 0.55382 1.000
O13     O    0.43894 0.72405 0.63636 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98878 0.61686 0.45728 1.000
O16     O    0.4841 0.05743 0.46974 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92686 0.15887 0.62436 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5312 0.55559 0.72118 1.000
Cu3     Cu   0.31356 0.10209 0.59418 1.000
Cu4     Cu   0.66336 0.08006 0.67257 1.000
Cu5     Cu   0.00589 0.67994 0.64353 1.000
Cu6     Cu   0.93898 0.39702 0.53811 1.000
Cu7     Cu   0.22826 0.86239 0.45445 1.000
Cu8     Cu   0.7198 0.77111 0.4737 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50634 0.47061 0.553 1.000
O13     O    0.43464 0.7291 0.63555 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99064 0.62274 0.45611 1.000
O16     O    0.48756 0.0678 0.47058 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92978 0.15761 0.62211 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.52708 0.556 0.72075 1.000
Cu3     Cu   0.31214 0.10397 0.59475 1.000
Cu4     Cu   0.66528 0.08518 0.6722 1.000
Cu5     Cu   0.00727 0.68481 0.64354 1.000
Cu6     Cu   0.9386 0.39897 0.53724 1.000
Cu7     Cu   0.22504 0.86492 0.45415 1.000
Cu8     Cu   0.72148 0.77232 0.47414 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50941 0.47308 0.55211 1.000
O13     O    0.43006 0.73429 0.63468 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99221 0.62565 0.45475 1.000
O16     O    0.4917 0.07912 0.47163 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93364 0.15685 0.61976 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.52276 0.55651 0.72025 1.000
Cu3     Cu   0.31025 0.10553 0.5954 1.000
Cu4     Cu   0.66729 0.09039 0.67177 1.000
Cu5     Cu   0.00867 0.68994 0.64353 1.000
Cu6     Cu   0.93834 0.40071 0.53634 1.000
Cu7     Cu   0.22208 0.8679 0.45388 1.000
Cu8     Cu   0.72298 0.77418 0.47453 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51275 0.476 0.55116 1.000
O13     O    0.42535 0.7393 0.63378 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99312 0.62506 0.45322 1.000
O16     O    0.4961 0.09089 0.47287 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93832 0.1565 0.61736 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51824 0.55716 0.71968 1.000
Cu3     Cu   0.3079 0.10692 0.59613 1.000
Cu4     Cu   0.66943 0.09569 0.67127 1.000
Cu5     Cu   0.01008 0.69534 0.64349 1.000
Cu6     Cu   0.93823 0.40224 0.53542 1.000
Cu7     Cu   0.21953 0.87145 0.45364 1.000
Cu8     Cu   0.72433 0.77678 0.47488 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51631 0.47928 0.55015 1.000
O13     O    0.42065 0.74373 0.63287 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99309 0.62066 0.45153 1.000
O16     O    0.50046 0.10273 0.47429 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94373 0.15648 0.61498 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51351 0.55796 0.71903 1.000
Cu3     Cu   0.3051 0.1083 0.59693 1.000
Cu4     Cu   0.67171 0.10109 0.67069 1.000
Cu5     Cu   0.0115 0.70099 0.64341 1.000
Cu6     Cu   0.93828 0.40356 0.53446 1.000
Cu7     Cu   0.21744 0.87561 0.45344 1.000
Cu8     Cu   0.72553 0.78019 0.47517 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52 0.48283 0.54911 1.000
O13     O    0.41615 0.74717 0.63201 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99212 0.61258 0.4497 1.000
O16     O    0.50461 0.11438 0.47586 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94978 0.1567 0.61268 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50859 0.55893 0.71829 1.000
Cu3     Cu   0.30185 0.1098 0.59778 1.000
Cu4     Cu   0.67415 0.10657 0.67004 1.000
Cu5     Cu   0.01292 0.70685 0.6433 1.000
Cu6     Cu   0.93852 0.40467 0.53347 1.000
Cu7     Cu   0.21577 0.88031 0.45328 1.000
Cu8     Cu   0.72662 0.78446 0.47539 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52376 0.48652 0.54805 1.000
O13     O    0.41203 0.74916 0.6312 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99039 0.60137 0.44778 1.000
O16     O    0.50845 0.12559 0.47752 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95633 0.15708 0.61054 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5035 0.56007 0.71746 1.000
Cu3     Cu   0.29822 0.11156 0.59867 1.000
Cu4     Cu   0.67675 0.11213 0.6693 1.000
Cu5     Cu   0.01433 0.71289 0.64316 1.000
Cu6     Cu   0.93896 0.40556 0.53244 1.000
Cu7     Cu   0.21444 0.88542 0.45316 1.000
Cu8     Cu   0.72765 0.78963 0.47552 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52749 0.49029 0.547 1.000
O13     O    0.40844 0.74938 0.63049 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98819 0.58802 0.44582 1.000
O16     O    0.51194 0.13615 0.47922 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96324 0.15757 0.60861 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49827 0.56137 0.71653 1.000
Cu3     Cu   0.29425 0.11364 0.59958 1.000
Cu4     Cu   0.6795 0.11775 0.66848 1.000
Cu5     Cu   0.01572 0.71905 0.64298 1.000
Cu6     Cu   0.9396 0.40623 0.53137 1.000
Cu7     Cu   0.21338 0.89078 0.45307 1.000
Cu8     Cu   0.72866 0.79567 0.47556 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.53111 0.49404 0.546 1.000
O13     O    0.40548 0.74767 0.62987 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98575 0.57383 0.44395 1.000
O16     O    0.51507 0.14581 0.48087 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97028 0.15816 0.60696 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49294 0.56281 0.71552 1.000
Cu3     Cu   0.29008 0.11606 0.60051 1.000
Cu4     Cu   0.68239 0.12341 0.66759 1.000
Cu5     Cu   0.01706 0.72526 0.64276 1.000
Cu6     Cu   0.94044 0.40667 0.53027 1.000
Cu7     Cu   0.21251 0.89625 0.45301 1.000
Cu8     Cu   0.72972 0.80255 0.47549 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.53455 0.49774 0.54506 1.000
O13     O    0.40317 0.74409 0.62932 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98322 0.56037 0.44231 1.000
O16     O    0.51785 0.1543 0.48239 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97713 0.15891 0.60564 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48757 0.56436 0.71443 1.000
Cu3     Cu   0.28589 0.11877 0.60146 1.000
Cu4     Cu   0.6854 0.1291 0.66664 1.000
Cu5     Cu   0.01833 0.73144 0.64251 1.000
Cu6     Cu   0.94148 0.40685 0.52915 1.000
Cu7     Cu   0.2118 0.90171 0.45297 1.000
Cu8     Cu   0.73086 0.8102 0.47531 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.53774 0.50135 0.54421 1.000
O13     O    0.40145 0.73893 0.62881 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98066 0.54923 0.44109 1.000
O16     O    0.52028 0.16134 0.48368 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98333 0.15993 0.60466 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4822 0.56598 0.71328 1.000
Cu3     Cu   0.28188 0.12171 0.60241 1.000
Cu4     Cu   0.68852 0.13478 0.66563 1.000
Cu5     Cu   0.01952 0.73751 0.64223 1.000
Cu6     Cu   0.9427 0.40678 0.52802 1.000
Cu7     Cu   0.21123 0.90708 0.45295 1.000
Cu8     Cu   0.73212 0.81852 0.47501 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54064 0.50489 0.54348 1.000
O13     O    0.40021 0.73266 0.62826 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97805 0.54195 0.44047 1.000
O16     O    0.52234 0.16663 0.48466 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98822 0.16143 0.60403 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47687 0.56762 0.71208 1.000
Cu3     Cu   0.27832 0.12479 0.60337 1.000
Cu4     Cu   0.69172 0.14047 0.66456 1.000
Cu5     Cu   0.02059 0.74337 0.64194 1.000
Cu6     Cu   0.94409 0.40643 0.52692 1.000
Cu7     Cu   0.21079 0.9123 0.45296 1.000
Cu8     Cu   0.7335 0.82743 0.4746 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54323 0.50836 0.54289 1.000
O13     O    0.39931 0.72576 0.62761 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97536 0.53965 0.44053 1.000
O16     O    0.524 0.16995 0.48525 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99106 0.16366 0.60371 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47164 0.56922 0.71086 1.000
Cu3     Cu   0.27543 0.12794 0.60434 1.000
Cu4     Cu   0.69499 0.14615 0.66346 1.000
Cu5     Cu   0.02154 0.74896 0.64162 1.000
Cu6     Cu   0.94563 0.40576 0.52586 1.000
Cu7     Cu   0.21048 0.91734 0.45299 1.000
Cu8     Cu   0.73502 0.83683 0.47409 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5455 0.51179 0.54244 1.000
O13     O    0.39856 0.71874 0.62678 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97262 0.54272 0.44121 1.000
O16     O    0.5252 0.17122 0.48542 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99115 0.16685 0.60369 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46653 0.57074 0.70963 1.000
Cu3     Cu   0.27335 0.1311 0.60531 1.000
Cu4     Cu   0.6983 0.15182 0.66231 1.000
Cu5     Cu   0.02235 0.75421 0.6413 1.000
Cu6     Cu   0.9473 0.40474 0.52489 1.000
Cu7     Cu   0.21032 0.92217 0.45305 1.000
Cu8     Cu   0.73667 0.84661 0.47348 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54745 0.51516 0.54214 1.000
O13     O    0.39782 0.71204 0.62568 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9699 0.55086 0.44227 1.000
O16     O    0.52586 0.17053 0.48517 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98812 0.17117 0.60391 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46159 0.57213 0.70843 1.000
Cu3     Cu   0.27211 0.13425 0.60628 1.000
Cu4     Cu   0.70165 0.15748 0.66114 1.000
Cu5     Cu   0.023 0.75905 0.64098 1.000
Cu6     Cu   0.9491 0.40332 0.52404 1.000
Cu7     Cu   0.21031 0.92675 0.45314 1.000
Cu8     Cu   0.73845 0.85663 0.47278 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5491 0.51846 0.54196 1.000
O13     O    0.39692 0.70599 0.62425 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96738 0.56335 0.4434 1.000
O16     O    0.52586 0.1682 0.48452 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98211 0.17666 0.60436 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45685 0.57335 0.70727 1.000
Cu3     Cu   0.27161 0.13741 0.60726 1.000
Cu4     Cu   0.70496 0.16312 0.65995 1.000
Cu5     Cu   0.02349 0.76342 0.64064 1.000
Cu6     Cu   0.95099 0.40147 0.52334 1.000
Cu7     Cu   0.21045 0.93107 0.45327 1.000
Cu8     Cu   0.74035 0.86675 0.47201 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55047 0.52161 0.54189 1.000
O13     O    0.39576 0.70084 0.62246 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96523 0.57922 0.44432 1.000
O16     O    0.52507 0.16469 0.48353 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97378 0.18319 0.60499 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45231 0.5744 0.70615 1.000
Cu3     Cu   0.27172 0.14058 0.60823 1.000
Cu4     Cu   0.70817 0.16873 0.65876 1.000
Cu5     Cu   0.02383 0.76731 0.64031 1.000
Cu6     Cu   0.95294 0.39924 0.52277 1.000
Cu7     Cu   0.21076 0.93509 0.45344 1.000
Cu8     Cu   0.74235 0.87682 0.47119 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55157 0.52458 0.5419 1.000
O13     O    0.39422 0.6967 0.62033 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96368 0.59736 0.44491 1.000
O16     O    0.52331 0.16059 0.48228 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96414 0.19054 0.60577 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44801 0.57528 0.70509 1.000
Cu3     Cu   0.2723 0.14377 0.6092 1.000
Cu4     Cu   0.71112 0.17425 0.6576 1.000
Cu5     Cu   0.02401 0.7707 0.63998 1.000
Cu6     Cu   0.95493 0.39674 0.52231 1.000
Cu7     Cu   0.21124 0.93879 0.45365 1.000
Cu8     Cu   0.74441 0.88671 0.47032 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55245 0.52729 0.54196 1.000
O13     O    0.39223 0.69364 0.61793 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.963 0.61651 0.44517 1.000
O16     O    0.52043 0.15644 0.48086 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95438 0.19841 0.6066 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44394 0.57601 0.70408 1.000
Cu3     Cu   0.27325 0.14699 0.61014 1.000
Cu4     Cu   0.7136 0.17965 0.65652 1.000
Cu5     Cu   0.02405 0.7736 0.63964 1.000
Cu6     Cu   0.95691 0.39413 0.52193 1.000
Cu7     Cu   0.2119 0.94215 0.45391 1.000
Cu8     Cu   0.74647 0.89633 0.46944 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55314 0.52972 0.54205 1.000
O13     O    0.3897 0.69163 0.6154 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96348 0.6353 0.44517 1.000
O16     O    0.51633 0.15271 0.47935 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9458 0.20656 0.60733 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44009 0.57661 0.70311 1.000
Cu3     Cu   0.27451 0.15023 0.61106 1.000
Cu4     Cu   0.71532 0.18487 0.65559 1.000
Cu5     Cu   0.02396 0.77604 0.63931 1.000
Cu6     Cu   0.95886 0.39157 0.52158 1.000
Cu7     Cu   0.21274 0.94517 0.45421 1.000
Cu8     Cu   0.74845 0.90564 0.46856 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55369 0.53181 0.54212 1.000
O13     O    0.38651 0.69067 0.61287 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96535 0.65252 0.44502 1.000
O16     O    0.51103 0.14967 0.47785 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93978 0.21484 0.60774 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43647 0.57711 0.70216 1.000
Cu3     Cu   0.27604 0.15348 0.61196 1.000
Cu4     Cu   0.71606 0.18983 0.65484 1.000
Cu5     Cu   0.02374 0.77805 0.63897 1.000
Cu6     Cu   0.96077 0.38922 0.52123 1.000
Cu7     Cu   0.21376 0.94786 0.45457 1.000
Cu8     Cu   0.75025 0.91465 0.46769 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55415 0.53356 0.54216 1.000
O13     O    0.38256 0.69074 0.61049 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.96875 0.66725 0.4448 1.000
O16     O    0.50465 0.14736 0.47644 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93746 0.22321 0.60765 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43305 0.57753 0.70122 1.000
Cu3     Cu   0.27781 0.15675 0.61283 1.000
Cu4     Cu   0.7157 0.19451 0.65432 1.000
Cu5     Cu   0.0234 0.77966 0.63863 1.000
Cu6     Cu   0.96261 0.38718 0.52085 1.000
Cu7     Cu   0.21497 0.95023 0.45497 1.000
Cu8     Cu   0.75181 0.92337 0.46686 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5546 0.53496 0.54215 1.000
O13     O    0.37776 0.69182 0.60836 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97359 0.67897 0.44457 1.000
O16     O    0.4975 0.14574 0.47519 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93928 0.2316 0.60701 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42983 0.5779 0.70029 1.000
Cu3     Cu   0.27981 0.16001 0.61367 1.000
Cu4     Cu   0.71437 0.1989 0.65398 1.000
Cu5     Cu   0.02294 0.78091 0.6383 1.000
Cu6     Cu   0.96438 0.38553 0.52042 1.000
Cu7     Cu   0.21637 0.95232 0.45542 1.000
Cu8     Cu   0.75308 0.93179 0.46606 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55506 0.53602 0.54208 1.000
O13     O    0.37207 0.69386 0.60654 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97952 0.68747 0.44438 1.000
O16     O    0.49001 0.14471 0.47418 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94473 0.23985 0.606 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4268 0.57824 0.69935 1.000
Cu3     Cu   0.28202 0.16327 0.6145 1.000
Cu4     Cu   0.71236 0.20304 0.65376 1.000
Cu5     Cu   0.02238 0.78183 0.63796 1.000
Cu6     Cu   0.96609 0.38436 0.5199 1.000
Cu7     Cu   0.21792 0.95411 0.45592 1.000
Cu8     Cu   0.75409 0.93986 0.46529 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55555 0.53676 0.54194 1.000
O13     O    0.36555 0.69674 0.60506 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98596 0.69279 0.44426 1.000
O16     O    0.48272 0.14421 0.47346 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95267 0.24762 0.60493 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42395 0.57857 0.69841 1.000
Cu3     Cu   0.28445 0.1665 0.61531 1.000
Cu4     Cu   0.70993 0.20697 0.65362 1.000
Cu5     Cu   0.0217 0.78246 0.63761 1.000
Cu6     Cu   0.96773 0.38373 0.51928 1.000
Cu7     Cu   0.21956 0.95562 0.45645 1.000
Cu8     Cu   0.75485 0.94752 0.46456 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55608 0.53723 0.54175 1.000
O13     O    0.35836 0.70035 0.6039 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99227 0.69506 0.44422 1.000
O16     O    0.47624 0.14437 0.47309 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96193 0.2546 0.60413 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42128 0.5789 0.69746 1.000
Cu3     Cu   0.2871 0.16968 0.6161 1.000
Cu4     Cu   0.70732 0.21074 0.65349 1.000
Cu5     Cu   0.0209 0.78282 0.63726 1.000
Cu6     Cu   0.9693 0.38367 0.51854 1.000
Cu7     Cu   0.22122 0.9568 0.457 1.000
Cu8     Cu   0.75542 0.95471 0.46386 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55662 0.53748 0.54154 1.000
O13     O    0.35072 0.70448 0.603 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99782 0.6945 0.44427 1.000
O16     O    0.47121 0.14544 0.47309 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97152 0.26056 0.60382 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4188 0.57926 0.6965 1.000
Cu3     Cu   0.28999 0.17278 0.61687 1.000
Cu4     Cu   0.70466 0.21437 0.65336 1.000
Cu5     Cu   0.01997 0.78295 0.6369 1.000
Cu6     Cu   0.9708 0.38416 0.51769 1.000
Cu7     Cu   0.2228 0.95759 0.45758 1.000
Cu8     Cu   0.75584 0.96138 0.46318 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55716 0.53754 0.5413 1.000
O13     O    0.3429 0.70895 0.60233 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00219 0.69138 0.4444 1.000
O16     O    0.46819 0.14773 0.47347 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98076 0.26546 0.60408 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41649 0.57968 0.69554 1.000
Cu3     Cu   0.29312 0.1758 0.61763 1.000
Cu4     Cu   0.70205 0.21789 0.65321 1.000
Cu5     Cu   0.01892 0.78289 0.63653 1.000
Cu6     Cu   0.97222 0.38513 0.51676 1.000
Cu7     Cu   0.2242 0.95796 0.45817 1.000
Cu8     Cu   0.75616 0.96749 0.46254 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55767 0.53748 0.54105 1.000
O13     O    0.33517 0.71361 0.60183 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00518 0.68609 0.44456 1.000
O16     O    0.46749 0.15149 0.47421 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98911 0.26938 0.60486 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41435 0.58018 0.69456 1.000
Cu3     Cu   0.29653 0.17869 0.61838 1.000
Cu4     Cu   0.69955 0.2213 0.65302 1.000
Cu5     Cu   0.01771 0.78265 0.63615 1.000
Cu6     Cu   0.97358 0.38649 0.5158 1.000
Cu7     Cu   0.22538 0.95785 0.45876 1.000
Cu8     Cu   0.75642 0.97301 0.46193 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55811 0.53732 0.54082 1.000
O13     O    0.3278 0.71834 0.60146 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00679 0.67914 0.44473 1.000
O16     O    0.4691 0.15678 0.47527 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99612 0.27251 0.60603 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41239 0.58081 0.69359 1.000
Cu3     Cu   0.30021 0.18142 0.61911 1.000
Cu4     Cu   0.69719 0.22461 0.6528 1.000
Cu5     Cu   0.01633 0.78228 0.63575 1.000
Cu6     Cu   0.97489 0.38814 0.51487 1.000
Cu7     Cu   0.22637 0.9573 0.45935 1.000
Cu8     Cu   0.75664 0.97792 0.46135 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55847 0.53708 0.54059 1.000
O13     O    0.32104 0.72306 0.60118 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00719 0.67118 0.44484 1.000
O16     O    0.47266 0.16341 0.47657 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00147 0.27501 0.60745 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41061 0.5816 0.69261 1.000
Cu3     Cu   0.30416 0.18397 0.61982 1.000
Cu4     Cu   0.69501 0.22785 0.65253 1.000
Cu5     Cu   0.01476 0.7818 0.63534 1.000
Cu6     Cu   0.97616 0.38994 0.51401 1.000
Cu7     Cu   0.22722 0.95636 0.45996 1.000
Cu8     Cu   0.75686 0.98221 0.46081 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55874 0.53682 0.54039 1.000
O13     O    0.31509 0.72778 0.60097 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00663 0.66295 0.44482 1.000
O16     O    0.47758 0.17099 0.47802 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00492 0.27699 0.60899 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40899 0.5826 0.69164 1.000
Cu3     Cu   0.30834 0.18629 0.62052 1.000
Cu4     Cu   0.69304 0.231 0.65224 1.000
Cu5     Cu   0.01296 0.78125 0.63491 1.000
Cu6     Cu   0.9774 0.39176 0.51329 1.000
Cu7     Cu   0.228 0.95509 0.46057 1.000
Cu8     Cu   0.75711 0.98585 0.4603 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55891 0.53654 0.5402 1.000
O13     O    0.31013 0.73249 0.60079 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00538 0.65519 0.44456 1.000
O16     O    0.48326 0.17907 0.47954 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00644 0.27851 0.61057 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40755 0.58386 0.69068 1.000
Cu3     Cu   0.31267 0.18836 0.62118 1.000
Cu4     Cu   0.69131 0.23408 0.6519 1.000
Cu5     Cu   0.01092 0.78064 0.63446 1.000
Cu6     Cu   0.97861 0.39347 0.51275 1.000
Cu7     Cu   0.22878 0.95355 0.46119 1.000
Cu8     Cu   0.7574 0.98883 0.45983 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55898 0.53632 0.54005 1.000
O13     O    0.30627 0.73722 0.60063 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00369 0.6486 0.44396 1.000
O16     O    0.48911 0.18717 0.48101 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00613 0.27957 0.61213 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40629 0.58543 0.68973 1.000
Cu3     Cu   0.31708 0.19012 0.62181 1.000
Cu4     Cu   0.68984 0.2371 0.65154 1.000
Cu5     Cu   0.0086 0.78 0.634 1.000
Cu6     Cu   0.9798 0.39499 0.51241 1.000
Cu7     Cu   0.22961 0.95182 0.46183 1.000
Cu8     Cu   0.75775 0.99114 0.4594 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55897 0.53621 0.53994 1.000
O13     O    0.30357 0.74202 0.60046 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00175 0.64366 0.44294 1.000
O16     O    0.49471 0.19481 0.48235 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00419 0.28017 0.61362 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40519 0.58739 0.68881 1.000
Cu3     Cu   0.32146 0.19155 0.62239 1.000
Cu4     Cu   0.68868 0.24007 0.65114 1.000
Cu5     Cu   0.00601 0.77932 0.63351 1.000
Cu6     Cu   0.98098 0.39627 0.5123 1.000
Cu7     Cu   0.23049 0.94991 0.46249 1.000
Cu8     Cu   0.75818 0.99279 0.459 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55886 0.5363 0.53988 1.000
O13     O    0.30202 0.74693 0.60028 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99971 0.64062 0.4415 1.000
O16     O    0.49973 0.20154 0.48347 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00092 0.2803 0.61504 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40425 0.58978 0.68792 1.000
Cu3     Cu   0.32573 0.1926 0.62293 1.000
Cu4     Cu   0.68784 0.24301 0.65071 1.000
Cu5     Cu   0.00313 0.77862 0.633 1.000
Cu6     Cu   0.98215 0.39736 0.51241 1.000
Cu7     Cu   0.23146 0.94785 0.46316 1.000
Cu8     Cu   0.75869 0.99376 0.45864 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55868 0.53671 0.53989 1.000
O13     O    0.30156 0.75198 0.60008 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99763 0.63941 0.4397 1.000
O16     O    0.50396 0.2069 0.48427 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99662 0.27999 0.61637 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40348 0.59266 0.68705 1.000
Cu3     Cu   0.3298 0.19324 0.62341 1.000
Cu4     Cu   0.68736 0.24592 0.65026 1.000
Cu5     Cu   0.99997 0.7779 0.63246 1.000
Cu6     Cu   0.98333 0.39831 0.51271 1.000
Cu7     Cu   0.23251 0.94566 0.46384 1.000
Cu8     Cu   0.75929 0.99406 0.45831 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55844 0.53751 0.53997 1.000
O13     O    0.30206 0.75716 0.59984 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99557 0.63978 0.43768 1.000
O16     O    0.50729 0.2105 0.48469 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99163 0.2793 0.61758 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40286 0.59608 0.68622 1.000
Cu3     Cu   0.33359 0.19344 0.62383 1.000
Cu4     Cu   0.68725 0.24884 0.64979 1.000
Cu5     Cu   0.99655 0.77713 0.63189 1.000
Cu6     Cu   0.98452 0.39923 0.51317 1.000
Cu7     Cu   0.23363 0.94335 0.46454 1.000
Cu8     Cu   0.75998 0.99368 0.45801 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55812 0.53879 0.54014 1.000
O13     O    0.30338 0.76248 0.59955 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99356 0.64138 0.4356 1.000
O16     O    0.50966 0.21209 0.48468 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98625 0.27831 0.61867 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4024 0.60008 0.68542 1.000
Cu3     Cu   0.33707 0.19317 0.62418 1.000
Cu4     Cu   0.68751 0.25178 0.64931 1.000
Cu5     Cu   0.99287 0.77632 0.63127 1.000
Cu6     Cu   0.98572 0.4002 0.51377 1.000
Cu7     Cu   0.23483 0.9409 0.46526 1.000
Cu8     Cu   0.76077 0.9926 0.45774 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55773 0.54056 0.5404 1.000
O13     O    0.30535 0.76788 0.59919 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99163 0.64392 0.43362 1.000
O16     O    0.51106 0.21163 0.48425 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98083 0.27709 0.6196 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40208 0.60469 0.68466 1.000
Cu3     Cu   0.34019 0.19245 0.62449 1.000
Cu4     Cu   0.68812 0.25476 0.64882 1.000
Cu5     Cu   0.98894 0.77546 0.63062 1.000
Cu6     Cu   0.98693 0.40128 0.51446 1.000
Cu7     Cu   0.23609 0.93832 0.46599 1.000
Cu8     Cu   0.76167 0.99081 0.45751 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55725 0.54278 0.54073 1.000
O13     O    0.30777 0.7733 0.59875 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98983 0.64714 0.43189 1.000
O16     O    0.51151 0.2093 0.48342 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97577 0.27573 0.62035 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40192 0.60991 0.68393 1.000
Cu3     Cu   0.34293 0.19129 0.62474 1.000
Cu4     Cu   0.68902 0.25782 0.64834 1.000
Cu5     Cu   0.98478 0.77453 0.62991 1.000
Cu6     Cu   0.98815 0.40251 0.51524 1.000
Cu7     Cu   0.23741 0.93559 0.46673 1.000
Cu8     Cu   0.76269 0.9883 0.45731 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55668 0.5454 0.54112 1.000
O13     O    0.31047 0.77862 0.59818 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98822 0.65085 0.43051 1.000
O16     O    0.51107 0.20543 0.48229 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9715 0.2743 0.62088 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4019 0.61575 0.68323 1.000
Cu3     Cu   0.34528 0.18975 0.62495 1.000
Cu4     Cu   0.69014 0.26098 0.64787 1.000
Cu5     Cu   0.98039 0.77354 0.62915 1.000
Cu6     Cu   0.98935 0.40393 0.51609 1.000
Cu7     Cu   0.23877 0.93271 0.46749 1.000
Cu8     Cu   0.76383 0.98505 0.45715 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.556 0.54833 0.54156 1.000
O13     O    0.31329 0.78364 0.59746 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98685 0.65491 0.42957 1.000
O16     O    0.50981 0.20039 0.48092 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96852 0.27284 0.62116 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40203 0.62218 0.68254 1.000
Cu3     Cu   0.34724 0.18791 0.62513 1.000
Cu4     Cu   0.6914 0.26426 0.64743 1.000
Cu5     Cu   0.97577 0.77248 0.62833 1.000
Cu6     Cu   0.99053 0.40552 0.51699 1.000
Cu7     Cu   0.24017 0.92966 0.46826 1.000
Cu8     Cu   0.76508 0.98106 0.45703 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5552 0.55148 0.54202 1.000
O13     O    0.31608 0.78812 0.59655 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98579 0.65913 0.42912 1.000
O16     O    0.50785 0.19453 0.47944 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96729 0.27137 0.62114 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4023 0.62917 0.68188 1.000
Cu3     Cu   0.34879 0.18589 0.62529 1.000
Cu4     Cu   0.69274 0.2677 0.64702 1.000
Cu5     Cu   0.97091 0.77135 0.62746 1.000
Cu6     Cu   0.99169 0.40731 0.51795 1.000
Cu7     Cu   0.24157 0.92642 0.46905 1.000
Cu8     Cu   0.76642 0.97633 0.45694 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55429 0.55479 0.5425 1.000
O13     O    0.31871 0.79178 0.59539 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98516 0.6633 0.4292 1.000
O16     O    0.50533 0.18809 0.47794 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96818 0.2699 0.62078 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40273 0.63668 0.68121 1.000
Cu3     Cu   0.34996 0.1838 0.62545 1.000
Cu4     Cu   0.69413 0.27133 0.64665 1.000
Cu5     Cu   0.96582 0.77018 0.62652 1.000
Cu6     Cu   0.99281 0.40929 0.51895 1.000
Cu7     Cu   0.24296 0.92298 0.46984 1.000
Cu8     Cu   0.76782 0.9709 0.4569 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55327 0.55822 0.54298 1.000
O13     O    0.32106 0.79434 0.59395 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98507 0.66716 0.42983 1.000
O16     O    0.50244 0.18126 0.47652 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97131 0.26841 0.62009 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40331 0.64466 0.68054 1.000
Cu3     Cu   0.35074 0.18175 0.62562 1.000
Cu4     Cu   0.6956 0.27517 0.64631 1.000
Cu5     Cu   0.96048 0.76895 0.62552 1.000
Cu6     Cu   0.99387 0.41145 0.51998 1.000
Cu7     Cu   0.2443 0.91929 0.47064 1.000
Cu8     Cu   0.76922 0.96481 0.45691 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55217 0.56171 0.54346 1.000
O13     O    0.32303 0.79564 0.59221 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98568 0.67037 0.43102 1.000
O16     O    0.49946 0.17418 0.47526 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97655 0.26685 0.61907 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40405 0.65306 0.67987 1.000
Cu3     Cu   0.35114 0.17982 0.62582 1.000
Cu4     Cu   0.69723 0.2792 0.646 1.000
Cu5     Cu   0.95491 0.76771 0.62446 1.000
Cu6     Cu   0.99488 0.41379 0.52105 1.000
Cu7     Cu   0.24555 0.91534 0.47144 1.000
Cu8     Cu   0.77055 0.95816 0.45698 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55101 0.56521 0.54392 1.000
O13     O    0.3245 0.79566 0.59017 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98716 0.67254 0.43276 1.000
O16     O    0.49669 0.16696 0.47423 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98352 0.26519 0.61778 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40495 0.6618 0.67918 1.000
Cu3     Cu   0.35118 0.17807 0.62605 1.000
Cu4     Cu   0.69909 0.28343 0.64571 1.000
Cu5     Cu   0.94914 0.76649 0.62335 1.000
Cu6     Cu   0.99581 0.41628 0.52212 1.000
Cu7     Cu   0.24667 0.9111 0.47224 1.000
Cu8     Cu   0.77172 0.95103 0.45711 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54985 0.56867 0.54437 1.000
O13     O    0.32534 0.7946 0.58785 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9897 0.67323 0.43501 1.000
O16     O    0.49448 0.15975 0.4735 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99173 0.26337 0.61628 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40601 0.67078 0.67847 1.000
Cu3     Cu   0.35088 0.17653 0.6263 1.000
Cu4     Cu   0.70125 0.28781 0.64544 1.000
Cu5     Cu   0.94317 0.76532 0.62218 1.000
Cu6     Cu   0.99666 0.41891 0.5232 1.000
Cu7     Cu   0.24763 0.90657 0.47303 1.000
Cu8     Cu   0.77265 0.94356 0.4573 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54877 0.57198 0.54478 1.000
O13     O    0.32535 0.79282 0.58533 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9934 0.67204 0.43771 1.000
O16     O    0.49314 0.1527 0.47308 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00063 0.26133 0.61466 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40725 0.67992 0.67774 1.000
Cu3     Cu   0.35026 0.17524 0.62658 1.000
Cu4     Cu   0.70372 0.29229 0.64516 1.000
Cu5     Cu   0.93706 0.76425 0.62098 1.000
Cu6     Cu   0.99743 0.42164 0.52426 1.000
Cu7     Cu   0.2484 0.90176 0.47381 1.000
Cu8     Cu   0.77327 0.93585 0.45755 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54788 0.57506 0.54514 1.000
O13     O    0.32429 0.79082 0.58272 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99827 0.66868 0.44078 1.000
O16     O    0.49295 0.146 0.47294 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00973 0.25898 0.61302 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40866 0.68907 0.67698 1.000
Cu3     Cu   0.34938 0.17423 0.62688 1.000
Cu4     Cu   0.70651 0.29679 0.64489 1.000
Cu5     Cu   0.93083 0.76336 0.61974 1.000
Cu6     Cu   0.9981 0.42442 0.52528 1.000
Cu7     Cu   0.24901 0.89674 0.47457 1.000
Cu8     Cu   0.77356 0.92802 0.45786 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54728 0.57779 0.54545 1.000
O13     O    0.32192 0.78914 0.58012 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0041 0.66307 0.44409 1.000
O16     O    0.49408 0.1398 0.47306 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.01857 0.25618 0.61147 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41023 0.69809 0.67621 1.000
Cu3     Cu   0.34828 0.17355 0.62718 1.000
Cu4     Cu   0.70958 0.30123 0.64463 1.000
Cu5     Cu   0.92455 0.76273 0.6185 1.000
Cu6     Cu   0.99868 0.42716 0.52625 1.000
Cu7     Cu   0.2495 0.89162 0.47531 1.000
Cu8     Cu   0.77354 0.92014 0.45821 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54707 0.58008 0.5457 1.000
O13     O    0.31806 0.78817 0.57766 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01046 0.65538 0.44746 1.000
O16     O    0.49656 0.13422 0.47335 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02673 0.25278 0.61015 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41199 0.70683 0.67542 1.000
Cu3     Cu   0.34704 0.17324 0.62748 1.000
Cu4     Cu   0.71287 0.30552 0.64436 1.000
Cu5     Cu   0.91825 0.76244 0.61727 1.000
Cu6     Cu   0.99917 0.42972 0.52718 1.000
Cu7     Cu   0.24998 0.88654 0.47602 1.000
Cu8     Cu   0.77327 0.91223 0.4586 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54731 0.58186 0.54589 1.000
O13     O    0.31271 0.7881 0.57541 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01675 0.64611 0.45065 1.000
O16     O    0.50025 0.12931 0.47375 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03382 0.24866 0.60913 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41392 0.71514 0.67463 1.000
Cu3     Cu   0.34572 0.17339 0.62777 1.000
Cu4     Cu   0.7163 0.30957 0.64411 1.000
Cu5     Cu   0.91199 0.76258 0.61606 1.000
Cu6     Cu   0.99955 0.43191 0.5281 1.000
Cu7     Cu   0.25056 0.88168 0.47668 1.000
Cu8     Cu   0.77282 0.90433 0.45902 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54802 0.58314 0.54604 1.000
O13     O    0.30609 0.78881 0.57345 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02237 0.63601 0.45333 1.000
O16     O    0.5049 0.12508 0.47419 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.0395 0.24375 0.6085 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41604 0.72289 0.67383 1.000
Cu3     Cu   0.34439 0.17406 0.62802 1.000
Cu4     Cu   0.71981 0.31331 0.64386 1.000
Cu5     Cu   0.90579 0.76324 0.61488 1.000
Cu6     Cu   0.99982 0.43348 0.52908 1.000
Cu7     Cu   0.25131 0.8772 0.47728 1.000
Cu8     Cu   0.77228 0.89644 0.45944 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54912 0.58396 0.54616 1.000
O13     O    0.29863 0.78998 0.57183 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02688 0.62593 0.45515 1.000
O16     O    0.51017 0.1215 0.4746 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.04344 0.23806 0.6083 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41835 0.72994 0.67305 1.000
Cu3     Cu   0.34312 0.17531 0.62824 1.000
Cu4     Cu   0.72333 0.31666 0.64362 1.000
Cu5     Cu   0.8997 0.76452 0.61375 1.000
Cu6     Cu   0.99998 0.43423 0.53016 1.000
Cu7     Cu   0.2523 0.87322 0.4778 1.000
Cu8     Cu   0.77174 0.88858 0.45988 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55052 0.58438 0.54627 1.000
O13     O    0.29086 0.79122 0.57061 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03004 0.61665 0.45581 1.000
O16     O    0.51571 0.11859 0.47493 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.04534 0.23169 0.60853 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42088 0.73622 0.67229 1.000
Cu3     Cu   0.34194 0.17721 0.62841 1.000
Cu4     Cu   0.72681 0.31955 0.64341 1.000
Cu5     Cu   0.89372 0.7665 0.61267 1.000
Cu6     Cu   0.00002 0.43408 0.53135 1.000
Cu7     Cu   0.25354 0.86979 0.47821 1.000
Cu8     Cu   0.77125 0.88073 0.4603 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55214 0.58447 0.54637 1.000
O13     O    0.2833 0.7921 0.56985 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03182 0.60851 0.45521 1.000
O16     O    0.52117 0.11633 0.47518 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.04501 0.22478 0.60919 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42363 0.74166 0.67155 1.000
Cu3     Cu   0.34088 0.1798 0.62854 1.000
Cu4     Cu   0.73019 0.32194 0.64321 1.000
Cu5     Cu   0.88788 0.76926 0.61165 1.000
Cu6     Cu   0.99998 0.43308 0.53263 1.000
Cu7     Cu   0.25502 0.8669 0.47848 1.000
Cu8     Cu   0.77088 0.8729 0.46072 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55388 0.58429 0.54649 1.000
O13     O    0.27631 0.79229 0.56961 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03228 0.60138 0.45348 1.000
O16     O    0.52628 0.11472 0.47531 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.0424 0.2175 0.61026 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42661 0.74621 0.67084 1.000
Cu3     Cu   0.33991 0.1831 0.6286 1.000
Cu4     Cu   0.73343 0.3238 0.64304 1.000
Cu5     Cu   0.88218 0.77286 0.61068 1.000
Cu6     Cu   0.99989 0.4314 0.53393 1.000
Cu7     Cu   0.25669 0.8645 0.4786 1.000
Cu8     Cu   0.77068 0.86508 0.46111 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55565 0.58386 0.54662 1.000
O13     O    0.27014 0.79156 0.5699 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03153 0.59494 0.45099 1.000
O16     O    0.53083 0.11377 0.47535 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03764 0.21001 0.61171 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42982 0.74988 0.67015 1.000
Cu3     Cu   0.33901 0.1871 0.62861 1.000
Cu4     Cu   0.73647 0.32511 0.64291 1.000
Cu5     Cu   0.87665 0.77729 0.60978 1.000
Cu6     Cu   0.99982 0.4292 0.53516 1.000
Cu7     Cu   0.25848 0.86251 0.47856 1.000
Cu8     Cu   0.77065 0.85731 0.46147 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55739 0.58321 0.54676 1.000
O13     O    0.26493 0.7898 0.57068 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02977 0.58893 0.44812 1.000
O16     O    0.53468 0.11343 0.47529 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03105 0.2025 0.61351 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43324 0.75268 0.66948 1.000
Cu3     Cu   0.33813 0.19177 0.62856 1.000
Cu4     Cu   0.73925 0.32592 0.64282 1.000
Cu5     Cu   0.87129 0.78253 0.60894 1.000
Cu6     Cu   0.99978 0.4266 0.53628 1.000
Cu7     Cu   0.26034 0.86083 0.47839 1.000
Cu8     Cu   0.77082 0.84961 0.46179 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55905 0.58234 0.54692 1.000
O13     O    0.26073 0.787 0.57187 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02725 0.58338 0.44524 1.000
O16     O    0.53778 0.11361 0.47514 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02316 0.19515 0.6156 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43685 0.75465 0.66883 1.000
Cu3     Cu   0.33723 0.19703 0.62845 1.000
Cu4     Cu   0.74168 0.32629 0.64279 1.000
Cu5     Cu   0.86611 0.78847 0.60817 1.000
Cu6     Cu   0.9998 0.42371 0.53726 1.000
Cu7     Cu   0.26221 0.85938 0.4781 1.000
Cu8     Cu   0.77116 0.84206 0.46207 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56057 0.58125 0.54709 1.000
O13     O    0.25753 0.78322 0.57334 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02426 0.57856 0.44267 1.000
O16     O    0.54014 0.11417 0.47493 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.01468 0.18813 0.61789 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44061 0.75589 0.66819 1.000
Cu3     Cu   0.33627 0.20276 0.62829 1.000
Cu4     Cu   0.74363 0.32633 0.64281 1.000
Cu5     Cu   0.86112 0.79495 0.60745 1.000
Cu6     Cu   0.99988 0.42057 0.5381 1.000
Cu7     Cu   0.26407 0.85811 0.47772 1.000
Cu8     Cu   0.77165 0.83472 0.4623 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56191 0.57992 0.54727 1.000
O13     O    0.25529 0.77861 0.57498 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02107 0.57489 0.44063 1.000
O16     O    0.54182 0.11492 0.47466 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00653 0.18159 0.62028 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4445 0.75648 0.66756 1.000
Cu3     Cu   0.33523 0.20887 0.62808 1.000
Cu4     Cu   0.74494 0.32623 0.64291 1.000
Cu5     Cu   0.85631 0.80177 0.60678 1.000
Cu6     Cu   0.00002 0.41726 0.5388 1.000
Cu7     Cu   0.26588 0.85697 0.47727 1.000
Cu8     Cu   0.77223 0.82767 0.46247 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56303 0.57834 0.54746 1.000
O13     O    0.25394 0.77331 0.57667 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01793 0.57277 0.43927 1.000
O16     O    0.5429 0.11565 0.47434 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99977 0.17562 0.62266 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44848 0.75654 0.66693 1.000
Cu3     Cu   0.33411 0.21522 0.62784 1.000
Cu4     Cu   0.74546 0.32618 0.6431 1.000
Cu5     Cu   0.85165 0.80868 0.60616 1.000
Cu6     Cu   0.00022 0.41383 0.53938 1.000
Cu7     Cu   0.26762 0.85592 0.47678 1.000
Cu8     Cu   0.77287 0.821 0.46259 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56393 0.57651 0.54764 1.000
O13     O    0.2534 0.76745 0.57836 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01506 0.5724 0.43868 1.000
O16     O    0.54349 0.11614 0.47401 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99539 0.17028 0.62496 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45252 0.75618 0.66629 1.000
Cu3     Cu   0.33291 0.22171 0.62757 1.000
Cu4     Cu   0.74509 0.32633 0.64337 1.000
Cu5     Cu   0.84713 0.81546 0.60558 1.000
Cu6     Cu   0.00047 0.41031 0.53986 1.000
Cu7     Cu   0.2693 0.85496 0.47626 1.000
Cu8     Cu   0.77349 0.81478 0.46266 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56458 0.57441 0.54781 1.000
O13     O    0.25362 0.76113 0.57998 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0127 0.57371 0.43885 1.000
O16     O    0.54369 0.11618 0.47368 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99413 0.1657 0.62713 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45659 0.75552 0.66565 1.000
Cu3     Cu   0.33163 0.22825 0.62728 1.000
Cu4     Cu   0.74386 0.32678 0.64373 1.000
Cu5     Cu   0.84273 0.82197 0.60501 1.000
Cu6     Cu   0.00074 0.40676 0.54026 1.000
Cu7     Cu   0.2709 0.85405 0.47572 1.000
Cu8     Cu   0.77402 0.8091 0.4627 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56499 0.57203 0.54796 1.000
O13     O    0.25451 0.75439 0.58149 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0111 0.57625 0.43973 1.000
O16     O    0.54357 0.11562 0.47336 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99612 0.16209 0.62919 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46068 0.75465 0.66499 1.000
Cu3     Cu   0.33028 0.23477 0.62698 1.000
Cu4     Cu   0.7419 0.32751 0.64416 1.000
Cu5     Cu   0.83845 0.82811 0.60446 1.000
Cu6     Cu   0.00104 0.40319 0.54059 1.000
Cu7     Cu   0.27243 0.85321 0.47516 1.000
Cu8     Cu   0.77437 0.80406 0.4627 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56515 0.56937 0.54809 1.000
O13     O    0.25603 0.74723 0.58289 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01054 0.57931 0.4412 1.000
O16     O    0.54321 0.1143 0.47307 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00092 0.15973 0.63115 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46476 0.75369 0.66434 1.000
Cu3     Cu   0.32888 0.24118 0.62667 1.000
Cu4     Cu   0.73943 0.32845 0.64465 1.000
Cu5     Cu   0.83433 0.83391 0.60392 1.000
Cu6     Cu   0.00135 0.39962 0.54088 1.000
Cu7     Cu   0.27389 0.85241 0.4746 1.000
Cu8     Cu   0.77445 0.79976 0.46268 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56507 0.5664 0.54819 1.000
O13     O    0.25813 0.73962 0.58415 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01136 0.58209 0.44314 1.000
O16     O    0.54266 0.11216 0.47283 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00765 0.15881 0.63302 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46881 0.75273 0.66368 1.000
Cu3     Cu   0.32744 0.24744 0.62637 1.000
Cu4     Cu   0.73666 0.3295 0.64519 1.000
Cu5     Cu   0.83042 0.83941 0.60339 1.000
Cu6     Cu   0.00166 0.39607 0.54112 1.000
Cu7     Cu   0.27527 0.85165 0.47403 1.000
Cu8     Cu   0.7742 0.79624 0.46265 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56477 0.56315 0.54826 1.000
O13     O    0.26074 0.73155 0.58526 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01377 0.58388 0.44541 1.000
O16     O    0.54195 0.10916 0.47262 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.01525 0.15935 0.63479 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47281 0.75186 0.66303 1.000
Cu3     Cu   0.32601 0.2535 0.62608 1.000
Cu4     Cu   0.73377 0.33057 0.64577 1.000
Cu5     Cu   0.8268 0.8447 0.60289 1.000
Cu6     Cu   0.00198 0.39256 0.54135 1.000
Cu7     Cu   0.27658 0.85094 0.47345 1.000
Cu8     Cu   0.7736 0.79353 0.46261 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56427 0.55962 0.54827 1.000
O13     O    0.26377 0.72301 0.58623 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0178 0.5842 0.44789 1.000
O16     O    0.54113 0.10533 0.47246 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02272 0.16116 0.63642 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47674 0.75119 0.6624 1.000
Cu3     Cu   0.32463 0.25932 0.6258 1.000
Cu4     Cu   0.73091 0.33161 0.64639 1.000
Cu5     Cu   0.82352 0.84984 0.6024 1.000
Cu6     Cu   0.00228 0.38908 0.54157 1.000
Cu7     Cu   0.27781 0.85027 0.47287 1.000
Cu8     Cu   0.77268 0.79156 0.46256 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56359 0.5558 0.54823 1.000
O13     O    0.2671 0.71406 0.58705 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0232 0.58291 0.45051 1.000
O16     O    0.54021 0.10076 0.47233 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02918 0.16394 0.63786 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48059 0.75079 0.6618 1.000
Cu3     Cu   0.32337 0.26488 0.62553 1.000
Cu4     Cu   0.72817 0.33259 0.64705 1.000
Cu5     Cu   0.82061 0.85486 0.60193 1.000
Cu6     Cu   0.00256 0.38562 0.54181 1.000
Cu7     Cu   0.27899 0.84963 0.47228 1.000
Cu8     Cu   0.77154 0.79025 0.46249 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56278 0.55172 0.54812 1.000
O13     O    0.27061 0.7048 0.58774 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0295 0.58012 0.45317 1.000
O16     O    0.53924 0.09562 0.47223 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03395 0.16738 0.63909 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48432 0.75074 0.66124 1.000
Cu3     Cu   0.32227 0.27013 0.62529 1.000
Cu4     Cu   0.72561 0.33346 0.64775 1.000
Cu5     Cu   0.81812 0.85978 0.60148 1.000
Cu6     Cu   0.00282 0.38217 0.54207 1.000
Cu7     Cu   0.2801 0.84902 0.47168 1.000
Cu8     Cu   0.7703 0.78945 0.4624 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56188 0.54738 0.54795 1.000
O13     O    0.27415 0.69548 0.58831 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03611 0.57608 0.45578 1.000
O16     O    0.53826 0.09014 0.47213 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03655 0.17115 0.64008 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48793 0.75112 0.66072 1.000
Cu3     Cu   0.32138 0.27501 0.62508 1.000
Cu4     Cu   0.72328 0.33422 0.64848 1.000
Cu5     Cu   0.81603 0.86459 0.60104 1.000
Cu6     Cu   0.00303 0.3787 0.54238 1.000
Cu7     Cu   0.28114 0.84842 0.47108 1.000
Cu8     Cu   0.76909 0.78904 0.4623 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56094 0.54278 0.5477 1.000
O13     O    0.27756 0.6864 0.58875 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04247 0.5711 0.45822 1.000
O16     O    0.5373 0.08462 0.47202 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03672 0.17501 0.64084 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49139 0.75199 0.66026 1.000
Cu3     Cu   0.3207 0.27941 0.62492 1.000
Cu4     Cu   0.72121 0.33483 0.64925 1.000
Cu5     Cu   0.81435 0.86929 0.60061 1.000
Cu6     Cu   0.00318 0.37518 0.54276 1.000
Cu7     Cu   0.28213 0.84781 0.47047 1.000
Cu8     Cu   0.76802 0.78891 0.46217 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.56 0.53794 0.54737 1.000
O13     O    0.2807 0.67806 0.58907 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04812 0.56549 0.46038 1.000
O16     O    0.53645 0.07937 0.47188 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.03444 0.17876 0.64135 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49468 0.7534 0.65985 1.000
Cu3     Cu   0.32018 0.28319 0.62482 1.000
Cu4     Cu   0.71939 0.3353 0.65006 1.000
Cu5     Cu   0.81308 0.87385 0.60017 1.000
Cu6     Cu   0.00326 0.37155 0.54323 1.000
Cu7     Cu   0.28302 0.84715 0.46985 1.000
Cu8     Cu   0.76715 0.78893 0.46203 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55912 0.53285 0.54695 1.000
O13     O    0.28341 0.67104 0.58924 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05278 0.55954 0.46215 1.000
O16     O    0.53577 0.07473 0.47171 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.02991 0.18232 0.64162 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49778 0.75539 0.6595 1.000
Cu3     Cu   0.31977 0.28619 0.6248 1.000
Cu4     Cu   0.71784 0.33561 0.65091 1.000
Cu5     Cu   0.81219 0.87826 0.59971 1.000
Cu6     Cu   0.00324 0.3678 0.5438 1.000
Cu7     Cu   0.28381 0.84641 0.46922 1.000
Cu8     Cu   0.76655 0.78904 0.46188 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55835 0.52751 0.54644 1.000
O13     O    0.2856 0.666 0.58925 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05629 0.55351 0.46341 1.000
O16     O    0.53532 0.07104 0.47149 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.0235 0.18567 0.64162 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50067 0.75798 0.65921 1.000
Cu3     Cu   0.31941 0.28827 0.62489 1.000
Cu4     Cu   0.7165 0.33578 0.6518 1.000
Cu5     Cu   0.81166 0.88248 0.59923 1.000
Cu6     Cu   0.0031 0.36391 0.54448 1.000
Cu7     Cu   0.28445 0.84552 0.46858 1.000
Cu8     Cu   0.76625 0.78917 0.46171 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55771 0.52192 0.54584 1.000
O13     O    0.28721 0.66356 0.58908 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05858 0.54757 0.46412 1.000
O16     O    0.53516 0.06856 0.47123 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.01566 0.18882 0.64137 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50335 0.76119 0.65897 1.000
Cu3     Cu   0.31903 0.28935 0.62509 1.000
Cu4     Cu   0.71533 0.33583 0.65275 1.000
Cu5     Cu   0.81146 0.88646 0.5987 1.000
Cu6     Cu   0.00284 0.3599 0.54527 1.000
Cu7     Cu   0.28491 0.84444 0.46793 1.000
Cu8     Cu   0.76628 0.78926 0.46154 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55724 0.51606 0.54514 1.000
O13     O    0.28824 0.66405 0.58873 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05963 0.54184 0.46427 1.000
O16     O    0.53532 0.0675 0.47093 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00696 0.19182 0.64087 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50577 0.765 0.65877 1.000
Cu3     Cu   0.31861 0.28945 0.62543 1.000
Cu4     Cu   0.71424 0.33578 0.65375 1.000
Cu5     Cu   0.81156 0.89014 0.59812 1.000
Cu6     Cu   0.00247 0.35581 0.54615 1.000
Cu7     Cu   0.28517 0.84312 0.46726 1.000
Cu8     Cu   0.76666 0.78929 0.46134 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55694 0.50992 0.54436 1.000
O13     O    0.28877 0.6675 0.5882 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05944 0.53636 0.46388 1.000
O16     O    0.53581 0.06793 0.4706 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99805 0.19469 0.64015 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50792 0.76939 0.6586 1.000
Cu3     Cu   0.3181 0.28868 0.62588 1.000
Cu4     Cu   0.7131 0.33571 0.65481 1.000
Cu5     Cu   0.8119 0.89345 0.59747 1.000
Cu6     Cu   0.00199 0.35173 0.54709 1.000
Cu7     Cu   0.28522 0.84153 0.46658 1.000
Cu8     Cu   0.7674 0.78923 0.46114 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55681 0.50349 0.54349 1.000
O13     O    0.28892 0.67352 0.58754 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05802 0.53112 0.46305 1.000
O16     O    0.53657 0.06983 0.47027 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98963 0.19744 0.63926 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50979 0.77434 0.65847 1.000
Cu3     Cu   0.31749 0.28722 0.62644 1.000
Cu4     Cu   0.71179 0.33566 0.65594 1.000
Cu5     Cu   0.81243 0.89628 0.59673 1.000
Cu6     Cu   0.00142 0.34775 0.54805 1.000
Cu7     Cu   0.28506 0.83965 0.46589 1.000
Cu8     Cu   0.76848 0.78908 0.46093 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55682 0.49675 0.54255 1.000
O13     O    0.28887 0.68153 0.58679 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05542 0.52614 0.46189 1.000
O16     O    0.53754 0.07306 0.46996 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98246 0.20005 0.63829 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51134 0.7798 0.65834 1.000
Cu3     Cu   0.31678 0.28524 0.6271 1.000
Cu4     Cu   0.71017 0.33571 0.65715 1.000
Cu5     Cu   0.8131 0.89853 0.59589 1.000
Cu6     Cu   0.0008 0.344 0.54897 1.000
Cu7     Cu   0.28471 0.83748 0.46518 1.000
Cu8     Cu   0.7699 0.78885 0.46071 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55694 0.48969 0.54154 1.000
O13     O    0.28881 0.69091 0.586 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0517 0.52147 0.46052 1.000
O16     O    0.53865 0.07734 0.4697 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97722 0.20253 0.63732 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51258 0.78571 0.65823 1.000
Cu3     Cu   0.31597 0.28293 0.62783 1.000
Cu4     Cu   0.70816 0.33588 0.65845 1.000
Cu5     Cu   0.81385 0.90011 0.59493 1.000
Cu6     Cu   0.00016 0.34059 0.54982 1.000
Cu7     Cu   0.28419 0.83502 0.46447 1.000
Cu8     Cu   0.77163 0.78856 0.46047 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55714 0.48232 0.54048 1.000
O13     O    0.2889 0.70105 0.58519 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04699 0.51723 0.45909 1.000
O16     O    0.53982 0.08235 0.46953 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97434 0.20482 0.6365 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51348 0.79203 0.65811 1.000
Cu3     Cu   0.31507 0.2804 0.62862 1.000
Cu4     Cu   0.70575 0.33618 0.65983 1.000
Cu5     Cu   0.81463 0.90096 0.59387 1.000
Cu6     Cu   0.99952 0.33765 0.55052 1.000
Cu7     Cu   0.28353 0.83231 0.46376 1.000
Cu8     Cu   0.77364 0.78825 0.46023 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55737 0.47466 0.53937 1.000
O13     O    0.28931 0.7115 0.58438 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04146 0.51364 0.45775 1.000
O16     O    0.54098 0.08768 0.46947 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97393 0.2069 0.63596 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51405 0.79869 0.65799 1.000
Cu3     Cu   0.31408 0.27776 0.62947 1.000
Cu4     Cu   0.70298 0.33656 0.66129 1.000
Cu5     Cu   0.81543 0.90106 0.5927 1.000
Cu6     Cu   0.99891 0.33528 0.55104 1.000
Cu7     Cu   0.28273 0.82936 0.46305 1.000
Cu8     Cu   0.77587 0.78796 0.45998 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55761 0.4667 0.53823 1.000
O13     O    0.29017 0.72192 0.58357 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03532 0.51092 0.45662 1.000
O16     O    0.54208 0.09292 0.46954 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97571 0.2087 0.63585 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5143 0.80562 0.65785 1.000
Cu3     Cu   0.31301 0.27509 0.63037 1.000
Cu4     Cu   0.69995 0.33698 0.66281 1.000
Cu5     Cu   0.81624 0.90045 0.59144 1.000
Cu6     Cu   0.99836 0.33357 0.55133 1.000
Cu7     Cu   0.28184 0.82621 0.46234 1.000
Cu8     Cu   0.77827 0.78774 0.45973 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55783 0.4585 0.53707 1.000
O13     O    0.29157 0.73205 0.58277 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02883 0.50928 0.45584 1.000
O16     O    0.5431 0.09767 0.46976 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97923 0.21015 0.63629 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51423 0.81274 0.6577 1.000
Cu3     Cu   0.31186 0.27246 0.63129 1.000
Cu4     Cu   0.69678 0.33739 0.66437 1.000
Cu5     Cu   0.81705 0.89919 0.59011 1.000
Cu6     Cu   0.99786 0.33257 0.55139 1.000
Cu7     Cu   0.28085 0.82288 0.46165 1.000
Cu8     Cu   0.78077 0.78766 0.45947 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.558 0.45011 0.53591 1.000
O13     O    0.29358 0.74174 0.58196 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02225 0.50881 0.45548 1.000
O16     O    0.54404 0.10148 0.47008 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98391 0.21117 0.63729 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51387 0.81996 0.65751 1.000
Cu3     Cu   0.31062 0.26992 0.63225 1.000
Cu4     Cu   0.69356 0.33775 0.66595 1.000
Cu5     Cu   0.8179 0.89735 0.58873 1.000
Cu6     Cu   0.99742 0.33228 0.55123 1.000
Cu7     Cu   0.2798 0.81942 0.46097 1.000
Cu8     Cu   0.78327 0.7878 0.45921 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55812 0.44159 0.53475 1.000
O13     O    0.29624 0.75083 0.58113 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01594 0.50941 0.45558 1.000
O16     O    0.54487 0.10397 0.47047 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.98917 0.21176 0.63877 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51325 0.82717 0.6573 1.000
Cu3     Cu   0.30932 0.26753 0.63322 1.000
Cu4     Cu   0.6904 0.33805 0.66754 1.000
Cu5     Cu   0.81879 0.89502 0.58733 1.000
Cu6     Cu   0.99703 0.33266 0.5509 1.000
Cu7     Cu   0.2787 0.81585 0.46032 1.000
Cu8     Cu   0.78568 0.78826 0.45895 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55816 0.43305 0.53363 1.000
O13     O    0.29957 0.75923 0.58029 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0103 0.51073 0.45613 1.000
O16     O    0.54561 0.10468 0.47082 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99447 0.212 0.64058 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51241 0.83427 0.65706 1.000
Cu3     Cu   0.30795 0.26537 0.63421 1.000
Cu4     Cu   0.68737 0.33829 0.66912 1.000
Cu5     Cu   0.81973 0.89227 0.58591 1.000
Cu6     Cu   0.99669 0.33364 0.55043 1.000
Cu7     Cu   0.27755 0.81219 0.45971 1.000
Cu8     Cu   0.78789 0.78916 0.45871 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55811 0.42464 0.53256 1.000
O13     O    0.30356 0.76685 0.57942 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00575 0.51225 0.45705 1.000
O16     O    0.54625 0.10318 0.47103 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9993 0.21201 0.64253 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51139 0.84112 0.65679 1.000
Cu3     Cu   0.30654 0.2635 0.6352 1.000
Cu4     Cu   0.68453 0.33848 0.67068 1.000
Cu5     Cu   0.82073 0.88916 0.58451 1.000
Cu6     Cu   0.9964 0.33516 0.54989 1.000
Cu7     Cu   0.27638 0.80849 0.45913 1.000
Cu8     Cu   0.78977 0.79059 0.45848 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55799 0.41646 0.53158 1.000
O13     O    0.30818 0.7736 0.57853 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00273 0.51334 0.45825 1.000
O16     O    0.54676 0.09909 0.47099 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.0032 0.21189 0.64446 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.51024 0.84761 0.65648 1.000
Cu3     Cu   0.30508 0.26201 0.63619 1.000
Cu4     Cu   0.68194 0.33865 0.67222 1.000
Cu5     Cu   0.82179 0.88576 0.58314 1.000
Cu6     Cu   0.99614 0.33712 0.54932 1.000
Cu7     Cu   0.2752 0.80475 0.4586 1.000
Cu8     Cu   0.79126 0.79264 0.45825 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55777 0.40864 0.5307 1.000
O13     O    0.31338 0.77941 0.5776 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00156 0.51352 0.45961 1.000
O16     O    0.54714 0.09218 0.47059 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00578 0.21174 0.64624 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50902 0.85363 0.65613 1.000
Cu3     Cu   0.3036 0.26096 0.63716 1.000
Cu4     Cu   0.67963 0.33882 0.67372 1.000
Cu5     Cu   0.8229 0.8821 0.58181 1.000
Cu6     Cu   0.99593 0.33943 0.54876 1.000
Cu7     Cu   0.27402 0.80099 0.45811 1.000
Cu8     Cu   0.79232 0.7953 0.45804 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55746 0.40123 0.52994 1.000
O13     O    0.3191 0.78424 0.57664 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00235 0.51257 0.46099 1.000
O16     O    0.54733 0.08248 0.46979 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00674 0.21159 0.64778 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50778 0.85906 0.65575 1.000
Cu3     Cu   0.30207 0.26044 0.63812 1.000
Cu4     Cu   0.67762 0.33903 0.6752 1.000
Cu5     Cu   0.82406 0.87823 0.58053 1.000
Cu6     Cu   0.99576 0.34201 0.54825 1.000
Cu7     Cu   0.27285 0.79721 0.45766 1.000
Cu8     Cu   0.793 0.79847 0.45782 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55706 0.39421 0.52929 1.000
O13     O    0.32527 0.78801 0.57564 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00501 0.51068 0.46225 1.000
O16     O    0.54726 0.07036 0.46858 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00591 0.21151 0.64902 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50657 0.86379 0.65534 1.000
Cu3     Cu   0.30045 0.26052 0.63906 1.000
Cu4     Cu   0.67592 0.3393 0.67663 1.000
Cu5     Cu   0.82525 0.87419 0.57931 1.000
Cu6     Cu   0.99562 0.34475 0.54785 1.000
Cu7     Cu   0.27172 0.7934 0.45727 1.000
Cu8     Cu   0.79341 0.80197 0.45761 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55656 0.38755 0.52874 1.000
O13     O    0.33179 0.79068 0.57461 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00924 0.50833 0.46323 1.000
O16     O    0.54679 0.0565 0.46703 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.00323 0.21152 0.64991 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50545 0.86774 0.65489 1.000
Cu3     Cu   0.2987 0.26127 0.63999 1.000
Cu4     Cu   0.67455 0.33966 0.67803 1.000
Cu5     Cu   0.82648 0.87002 0.57816 1.000
Cu6     Cu   0.99548 0.34755 0.54759 1.000
Cu7     Cu   0.27064 0.78957 0.45692 1.000
Cu8     Cu   0.79367 0.80559 0.45739 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55598 0.38114 0.52827 1.000
O13     O    0.33858 0.79219 0.57355 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01467 0.50613 0.46379 1.000
O16     O    0.5457 0.04177 0.46521 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99879 0.21166 0.65042 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50444 0.87086 0.6544 1.000
Cu3     Cu   0.29676 0.26271 0.6409 1.000
Cu4     Cu   0.67351 0.34012 0.6794 1.000
Cu5     Cu   0.82772 0.86577 0.57708 1.000
Cu6     Cu   0.99534 0.35032 0.54749 1.000
Cu7     Cu   0.26963 0.7857 0.45663 1.000
Cu8     Cu   0.79396 0.80909 0.45714 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55531 0.3749 0.52788 1.000
O13     O    0.34556 0.79248 0.57246 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02092 0.50457 0.46381 1.000
O16     O    0.5437 0.02711 0.4632 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.99279 0.21195 0.65053 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50358 0.87311 0.65388 1.000
Cu3     Cu   0.29456 0.26488 0.6418 1.000
Cu4     Cu   0.67278 0.34069 0.68072 1.000
Cu5     Cu   0.82898 0.86148 0.57609 1.000
Cu6     Cu   0.99516 0.35301 0.54757 1.000
Cu7     Cu   0.26873 0.7818 0.45638 1.000
Cu8     Cu   0.79443 0.81229 0.45688 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55455 0.36876 0.52754 1.000
O13     O    0.35265 0.79149 0.57135 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02759 0.50394 0.46328 1.000
O16     O    0.54053 0.01336 0.46108 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9855 0.21243 0.65021 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50288 0.8745 0.65333 1.000
Cu3     Cu   0.29206 0.26778 0.64269 1.000
Cu4     Cu   0.67234 0.34137 0.682 1.000
Cu5     Cu   0.83024 0.85719 0.57519 1.000
Cu6     Cu   0.99495 0.35558 0.54782 1.000
Cu7     Cu   0.26796 0.7779 0.45618 1.000
Cu8     Cu   0.79517 0.81506 0.45658 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5537 0.36268 0.52725 1.000
O13     O    0.35979 0.78912 0.57021 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03427 0.50421 0.46228 1.000
O16     O    0.53605 0.00115 0.45889 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.97728 0.21312 0.64944 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50234 0.87505 0.65274 1.000
Cu3     Cu   0.28924 0.27138 0.64358 1.000
Cu4     Cu   0.67216 0.34216 0.68324 1.000
Cu5     Cu   0.83149 0.85297 0.57439 1.000
Cu6     Cu   0.99469 0.35804 0.5482 1.000
Cu7     Cu   0.2674 0.77402 0.45603 1.000
Cu8     Cu   0.79625 0.81734 0.45624 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55277 0.35662 0.52699 1.000
O13     O    0.36691 0.7853 0.56907 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04046 0.50504 0.46093 1.000
O16     O    0.53043 0.99085 0.4567 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96848 0.21404 0.64824 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50195 0.87484 0.65213 1.000
Cu3     Cu   0.28609 0.27563 0.64448 1.000
Cu4     Cu   0.67217 0.34306 0.68443 1.000
Cu5     Cu   0.8327 0.84886 0.57368 1.000
Cu6     Cu   0.99437 0.36038 0.54869 1.000
Cu7     Cu   0.26706 0.77022 0.45591 1.000
Cu8     Cu   0.79765 0.81915 0.45586 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55175 0.35058 0.52678 1.000
O13     O    0.37397 0.77994 0.5679 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0456 0.50592 0.45943 1.000
O16     O    0.52413 0.98263 0.45454 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9595 0.21515 0.64661 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50168 0.87395 0.65149 1.000
Cu3     Cu   0.28263 0.28047 0.64539 1.000
Cu4     Cu   0.67233 0.34405 0.68558 1.000
Cu5     Cu   0.83385 0.84492 0.57307 1.000
Cu6     Cu   0.99402 0.36259 0.54925 1.000
Cu7     Cu   0.267 0.76656 0.45582 1.000
Cu8     Cu   0.79928 0.82054 0.45543 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.55064 0.34455 0.5266 1.000
O13     O    0.38096 0.77291 0.56673 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04908 0.50626 0.45797 1.000
O16     O    0.51788 0.97651 0.45246 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95068 0.2164 0.64456 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.5015 0.87247 0.65082 1.000
Cu3     Cu   0.27891 0.28583 0.64631 1.000
Cu4     Cu   0.67258 0.34514 0.68667 1.000
Cu5     Cu   0.83494 0.84122 0.57257 1.000
Cu6     Cu   0.99364 0.36466 0.54983 1.000
Cu7     Cu   0.26722 0.76307 0.45577 1.000
Cu8     Cu   0.80107 0.82155 0.45495 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54944 0.33853 0.52644 1.000
O13     O    0.38789 0.76412 0.56555 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05044 0.5056 0.45668 1.000
O16     O    0.51252 0.9725 0.4505 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94236 0.21769 0.64216 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50136 0.87052 0.65013 1.000
Cu3     Cu   0.27497 0.29164 0.64725 1.000
Cu4     Cu   0.67284 0.34632 0.68773 1.000
Cu5     Cu   0.83592 0.83781 0.57217 1.000
Cu6     Cu   0.99324 0.36656 0.5504 1.000
Cu7     Cu   0.26768 0.75972 0.45576 1.000
Cu8     Cu   0.80294 0.82226 0.45441 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54814 0.33253 0.52632 1.000
O13     O    0.3948 0.75347 0.56436 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04942 0.50377 0.45571 1.000
O16     O    0.50879 0.97051 0.44875 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93478 0.21891 0.63947 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50124 0.86819 0.64943 1.000
Cu3     Cu   0.27085 0.29782 0.6482 1.000
Cu4     Cu   0.67308 0.34756 0.68874 1.000
Cu5     Cu   0.83678 0.83474 0.57187 1.000
Cu6     Cu   0.99285 0.36828 0.55093 1.000
Cu7     Cu   0.2683 0.75646 0.45579 1.000
Cu8     Cu   0.80482 0.82268 0.45383 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54674 0.32656 0.52621 1.000
O13     O    0.40171 0.74093 0.56316 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04613 0.50097 0.45517 1.000
O16     O    0.50718 0.97034 0.44728 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92809 0.2199 0.6366 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50109 0.86557 0.64871 1.000
Cu3     Cu   0.26663 0.30429 0.64917 1.000
Cu4     Cu   0.67327 0.34884 0.6897 1.000
Cu5     Cu   0.8375 0.83209 0.57167 1.000
Cu6     Cu   0.99249 0.36981 0.55136 1.000
Cu7     Cu   0.26902 0.7532 0.45585 1.000
Cu8     Cu   0.80668 0.82286 0.45319 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54523 0.32062 0.52612 1.000
O13     O    0.40868 0.72652 0.56196 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04093 0.49773 0.45514 1.000
O16     O    0.50786 0.97152 0.44621 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9223 0.22048 0.63373 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50087 0.86273 0.64797 1.000
Cu3     Cu   0.26234 0.31099 0.65014 1.000
Cu4     Cu   0.67338 0.35014 0.69061 1.000
Cu5     Cu   0.83806 0.82988 0.57156 1.000
Cu6     Cu   0.99219 0.37114 0.55165 1.000
Cu7     Cu   0.26978 0.74987 0.45595 1.000
Cu8     Cu   0.80847 0.8228 0.4525 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5436 0.3147 0.52604 1.000
O13     O    0.41572 0.71034 0.56077 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03438 0.49468 0.45567 1.000
O16     O    0.51069 0.97342 0.44564 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91733 0.22038 0.63107 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50058 0.85975 0.64722 1.000
Cu3     Cu   0.25803 0.31785 0.65112 1.000
Cu4     Cu   0.6734 0.35143 0.69146 1.000
Cu5     Cu   0.83844 0.82818 0.57155 1.000
Cu6     Cu   0.992 0.37231 0.55176 1.000
Cu7     Cu   0.27056 0.74645 0.45608 1.000
Cu8     Cu   0.81019 0.82253 0.45176 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54188 0.30876 0.52596 1.000
O13     O    0.42281 0.69265 0.55962 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02705 0.49235 0.45678 1.000
O16     O    0.5153 0.97539 0.44569 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91298 0.21932 0.62887 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.50017 0.85666 0.64644 1.000
Cu3     Cu   0.25376 0.3248 0.6521 1.000
Cu4     Cu   0.67332 0.35269 0.69226 1.000
Cu5     Cu   0.83863 0.827 0.57162 1.000
Cu6     Cu   0.99197 0.37333 0.55164 1.000
Cu7     Cu   0.27138 0.74294 0.45623 1.000
Cu8     Cu   0.81181 0.82206 0.45099 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.54006 0.30274 0.52587 1.000
O13     O    0.42988 0.67396 0.55859 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01953 0.49103 0.45837 1.000
O16     O    0.52123 0.97698 0.44643 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90908 0.21704 0.62734 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49964 0.8535 0.64565 1.000
Cu3     Cu   0.24954 0.33181 0.65307 1.000
Cu4     Cu   0.67314 0.3539 0.69298 1.000
Cu5     Cu   0.83863 0.82637 0.57178 1.000
Cu6     Cu   0.9921 0.37419 0.5513 1.000
Cu7     Cu   0.27224 0.73936 0.45641 1.000
Cu8     Cu   0.81334 0.82141 0.45018 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5382 0.29648 0.52576 1.000
O13     O    0.43672 0.65505 0.55775 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01233 0.49073 0.46027 1.000
O16     O    0.52794 0.97809 0.44783 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90552 0.21345 0.62661 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49898 0.8503 0.64484 1.000
Cu3     Cu   0.24539 0.3388 0.65403 1.000
Cu4     Cu   0.67285 0.35503 0.69362 1.000
Cu5     Cu   0.83843 0.82628 0.57203 1.000
Cu6     Cu   0.99239 0.37479 0.55079 1.000
Cu7     Cu   0.27315 0.73574 0.4566 1.000
Cu8     Cu   0.81478 0.82061 0.44934 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.53634 0.28978 0.52559 1.000
O13     O    0.44308 0.63708 0.55723 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00596 0.4913 0.46225 1.000
O16     O    0.53486 0.97897 0.44979 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90233 0.2087 0.62665 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49818 0.84708 0.64401 1.000
Cu3     Cu   0.24135 0.34573 0.65498 1.000
Cu4     Cu   0.67247 0.35609 0.69419 1.000
Cu5     Cu   0.83804 0.82672 0.57234 1.000
Cu6     Cu   0.99278 0.37503 0.55019 1.000
Cu7     Cu   0.27415 0.73211 0.4568 1.000
Cu8     Cu   0.81615 0.81969 0.44849 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.53457 0.28236 0.52533 1.000
O13     O    0.44863 0.62148 0.55718 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00085 0.49253 0.46402 1.000
O16     O    0.54136 0.98002 0.45216 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.89965 0.20317 0.62736 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49726 0.84385 0.64318 1.000
Cu3     Cu   0.23739 0.35258 0.65592 1.000
Cu4     Cu   0.67198 0.35706 0.69468 1.000
Cu5     Cu   0.83748 0.82763 0.57273 1.000
Cu6     Cu   0.99321 0.37475 0.54959 1.000
Cu7     Cu   0.27524 0.72848 0.45702 1.000
Cu8     Cu   0.81748 0.81867 0.44763 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.53296 0.27401 0.52497 1.000
O13     O    0.45308 0.60954 0.55772 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99731 0.4942 0.46529 1.000
O16     O    0.54688 0.98153 0.45473 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.8977 0.19732 0.62858 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4962 0.84062 0.64233 1.000
Cu3     Cu   0.23353 0.3593 0.65683 1.000
Cu4     Cu   0.67139 0.35793 0.69509 1.000
Cu5     Cu   0.83677 0.82899 0.57318 1.000
Cu6     Cu   0.99365 0.37386 0.54909 1.000
Cu7     Cu   0.27643 0.7249 0.45725 1.000
Cu8     Cu   0.81878 0.81759 0.44676 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5315 0.26476 0.52452 1.000
O13     O    0.45634 0.60183 0.55891 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99557 0.49612 0.46583 1.000
O16     O    0.551 0.98344 0.45727 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.89668 0.19161 0.63015 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49501 0.83742 0.64149 1.000
Cu3     Cu   0.22976 0.36588 0.65771 1.000
Cu4     Cu   0.67071 0.35869 0.69541 1.000
Cu5     Cu   0.83591 0.83071 0.57369 1.000
Cu6     Cu   0.99404 0.37227 0.54875 1.000
Cu7     Cu   0.27774 0.72138 0.45749 1.000
Cu8     Cu   0.82003 0.8165 0.44588 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.53015 0.25495 0.52403 1.000
O13     O    0.45854 0.59781 0.5607 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99573 0.49807 0.46555 1.000
O16     O    0.55354 0.98518 0.45949 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.89674 0.18642 0.63195 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.49371 0.83429 0.64067 1.000
Cu3     Cu   0.22606 0.37231 0.65857 1.000
Cu4     Cu   0.66993 0.35935 0.69565 1.000
Cu5     Cu   0.83494 0.83274 0.57425 1.000
Cu6     Cu   0.99437 0.37001 0.54858 1.000
Cu7     Cu   0.27918 0.71794 0.45774 1.000
Cu8     Cu   0.82119 0.81547 0.44499 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52883 0.2452 0.5236 1.000
O13     O    0.45994 0.59615 0.56291 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99785 0.4997 0.46449 1.000
O16     O    0.55456 0.98559 0.46106 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.89795 0.18202 0.63387 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4923 0.83132 0.6399 1.000
Cu3     Cu   0.22242 0.37858 0.65941 1.000
Cu4     Cu   0.66908 0.3599 0.69582 1.000
Cu5     Cu   0.83386 0.83501 0.57486 1.000
Cu6     Cu   0.99462 0.36714 0.54857 1.000
Cu7     Cu   0.28077 0.71459 0.458 1.000
Cu8     Cu   0.82221 0.81455 0.4441 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52743 0.23619 0.52333 1.000
O13     O    0.46076 0.59527 0.56531 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00188 0.50069 0.46284 1.000
O16     O    0.55427 0.9833 0.4616 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90036 0.1786 0.63586 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4908 0.82862 0.63923 1.000
Cu3     Cu   0.21883 0.38466 0.66021 1.000
Cu4     Cu   0.66814 0.36032 0.6959 1.000
Cu5     Cu   0.8327 0.83748 0.5755 1.000
Cu6     Cu   0.99478 0.36379 0.54868 1.000
Cu7     Cu   0.28252 0.71137 0.45827 1.000
Cu8     Cu   0.82308 0.81373 0.44322 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.5259 0.22839 0.52333 1.000
O13     O    0.46111 0.59376 0.56763 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00764 0.50081 0.46084 1.000
O16     O    0.55286 0.97738 0.46088 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90394 0.17629 0.63786 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48923 0.82637 0.63869 1.000
Cu3     Cu   0.21527 0.39056 0.66098 1.000
Cu4     Cu   0.66714 0.36061 0.6959 1.000
Cu5     Cu   0.83147 0.8401 0.57617 1.000
Cu6     Cu   0.99485 0.36006 0.54887 1.000
Cu7     Cu   0.28446 0.70828 0.45855 1.000
Cu8     Cu   0.82381 0.81298 0.44235 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52423 0.22188 0.52359 1.000
O13     O    0.46104 0.5904 0.56959 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01482 0.50006 0.45877 1.000
O16     O    0.55037 0.96804 0.45897 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90862 0.17515 0.63984 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48761 0.82474 0.63833 1.000
Cu3     Cu   0.21175 0.39626 0.66172 1.000
Cu4     Cu   0.66609 0.36076 0.69583 1.000
Cu5     Cu   0.83021 0.84284 0.57687 1.000
Cu6     Cu   0.99484 0.35605 0.5491 1.000
Cu7     Cu   0.28661 0.70533 0.45882 1.000
Cu8     Cu   0.82444 0.8122 0.44151 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52247 0.21642 0.52406 1.000
O13     O    0.46054 0.58434 0.57097 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02293 0.49867 0.45686 1.000
O16     O    0.54675 0.95651 0.45618 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9143 0.17517 0.64175 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48595 0.82382 0.63818 1.000
Cu3     Cu   0.20827 0.40173 0.66244 1.000
Cu4     Cu   0.66499 0.36076 0.69569 1.000
Cu5     Cu   0.82894 0.84565 0.5776 1.000
Cu6     Cu   0.99476 0.35188 0.54936 1.000
Cu7     Cu   0.28898 0.70254 0.4591 1.000
Cu8     Cu   0.82504 0.81131 0.4407 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.52067 0.21166 0.52465 1.000
O13     O    0.4596 0.5753 0.57167 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03137 0.49698 0.45532 1.000
O16     O    0.54209 0.94433 0.45291 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92079 0.17631 0.64357 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48427 0.82359 0.63823 1.000
Cu3     Cu   0.20485 0.40699 0.66312 1.000
Cu4     Cu   0.66388 0.36062 0.69547 1.000
Cu5     Cu   0.82767 0.84852 0.57835 1.000
Cu6     Cu   0.99463 0.34762 0.54961 1.000
Cu7     Cu   0.29156 0.69989 0.45936 1.000
Cu8     Cu   0.82563 0.81024 0.43993 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51887 0.20726 0.5253 1.000
O13     O    0.45823 0.56371 0.57176 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03949 0.49526 0.45434 1.000
O16     O    0.53674 0.93284 0.44951 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92783 0.17844 0.64526 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48254 0.82392 0.63842 1.000
Cu3     Cu   0.20152 0.41202 0.66377 1.000
Cu4     Cu   0.66276 0.36032 0.69517 1.000
Cu5     Cu   0.82643 0.8514 0.57912 1.000
Cu6     Cu   0.99445 0.34335 0.54986 1.000
Cu7     Cu   0.29431 0.69732 0.45963 1.000
Cu8     Cu   0.82623 0.80896 0.43922 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51714 0.20293 0.52593 1.000
O13     O    0.45644 0.5506 0.57145 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04663 0.4936 0.454 1.000
O16     O    0.53139 0.92303 0.44622 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9351 0.18143 0.64681 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.48077 0.82464 0.6387 1.000
Cu3     Cu   0.19834 0.41687 0.66439 1.000
Cu4     Cu   0.66165 0.35986 0.6948 1.000
Cu5     Cu   0.82522 0.85426 0.57991 1.000
Cu6     Cu   0.99425 0.33913 0.55009 1.000
Cu7     Cu   0.29717 0.69478 0.45989 1.000
Cu8     Cu   0.82683 0.80743 0.43856 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51549 0.19842 0.5265 1.000
O13     O    0.45424 0.53738 0.571 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0522 0.49189 0.45433 1.000
O16     O    0.52689 0.91561 0.44317 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94222 0.18502 0.64818 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47894 0.82559 0.63905 1.000
Cu3     Cu   0.19537 0.42158 0.665 1.000
Cu4     Cu   0.66056 0.35926 0.69436 1.000
Cu5     Cu   0.82406 0.85706 0.58071 1.000
Cu6     Cu   0.99404 0.335 0.55031 1.000
Cu7     Cu   0.30004 0.69217 0.46016 1.000
Cu8     Cu   0.82741 0.80568 0.43797 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51399 0.19349 0.52698 1.000
O13     O    0.45154 0.52547 0.57063 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05574 0.48986 0.45532 1.000
O16     O    0.52405 0.91106 0.44043 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94874 0.18892 0.64936 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47706 0.82667 0.63943 1.000
Cu3     Cu   0.19271 0.42625 0.66559 1.000
Cu4     Cu   0.6595 0.35851 0.69384 1.000
Cu5     Cu   0.82295 0.85978 0.58154 1.000
Cu6     Cu   0.99384 0.33102 0.55051 1.000
Cu7     Cu   0.30286 0.68943 0.46046 1.000
Cu8     Cu   0.82797 0.80368 0.43743 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51267 0.18791 0.52733 1.000
O13     O    0.44826 0.51602 0.57055 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05699 0.48726 0.4569 1.000
O16     O    0.52339 0.90947 0.43801 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95419 0.19274 0.6503 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47513 0.82784 0.63983 1.000
Cu3     Cu   0.19042 0.43099 0.66618 1.000
Cu4     Cu   0.65848 0.35762 0.69326 1.000
Cu5     Cu   0.82189 0.86238 0.5824 1.000
Cu6     Cu   0.99364 0.3272 0.5507 1.000
Cu7     Cu   0.30561 0.68653 0.46078 1.000
Cu8     Cu   0.8285 0.80143 0.43696 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51154 0.18159 0.52755 1.000
O13     O    0.44432 0.5097 0.57084 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.056 0.48399 0.45897 1.000
O16     O    0.52496 0.91047 0.43596 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9581 0.19604 0.651 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47313 0.82906 0.64024 1.000
Cu3     Cu   0.18859 0.43588 0.66677 1.000
Cu4     Cu   0.65749 0.3566 0.6926 1.000
Cu5     Cu   0.82086 0.86484 0.58328 1.000
Cu6     Cu   0.99346 0.32357 0.55089 1.000
Cu7     Cu   0.30828 0.68345 0.46113 1.000
Cu8     Cu   0.82902 0.79892 0.43655 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.51061 0.17455 0.52762 1.000
O13     O    0.43974 0.50651 0.57151 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05304 0.48016 0.46143 1.000
O16     O    0.52845 0.91329 0.43437 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.96009 0.19846 0.65143 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.47109 0.83033 0.64065 1.000
Cu3     Cu   0.18725 0.44099 0.66736 1.000
Cu4     Cu   0.65654 0.35545 0.69186 1.000
Cu5     Cu   0.81987 0.86712 0.5842 1.000
Cu6     Cu   0.99329 0.32012 0.5511 1.000
Cu7     Cu   0.31087 0.68022 0.4615 1.000
Cu8     Cu   0.82957 0.79614 0.4362 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50984 0.16694 0.52758 1.000
O13     O    0.43461 0.5059 0.5725 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04859 0.47601 0.46411 1.000
O16     O    0.53331 0.91695 0.43333 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95999 0.19975 0.65158 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46899 0.83165 0.64107 1.000
Cu3     Cu   0.18638 0.44631 0.66796 1.000
Cu4     Cu   0.65563 0.35416 0.69105 1.000
Cu5     Cu   0.8189 0.8692 0.58516 1.000
Cu6     Cu   0.99313 0.31685 0.55136 1.000
Cu7     Cu   0.31339 0.67685 0.46187 1.000
Cu8     Cu   0.83017 0.79304 0.43592 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50919 0.15897 0.52745 1.000
O13     O    0.42907 0.50708 0.57368 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04319 0.47193 0.46679 1.000
O16     O    0.53897 0.92053 0.43296 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.95783 0.19993 0.65145 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46686 0.83304 0.6415 1.000
Cu3     Cu   0.1859 0.45178 0.66856 1.000
Cu4     Cu   0.65475 0.35275 0.69016 1.000
Cu5     Cu   0.81794 0.87104 0.58617 1.000
Cu6     Cu   0.99294 0.31372 0.55171 1.000
Cu7     Cu   0.31582 0.67334 0.46226 1.000
Cu8     Cu   0.83088 0.78963 0.43571 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50862 0.15086 0.52726 1.000
O13     O    0.42326 0.50924 0.57495 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03742 0.46834 0.46924 1.000
O16     O    0.54488 0.92339 0.43332 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9539 0.19921 0.65105 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46468 0.83453 0.64194 1.000
Cu3     Cu   0.18572 0.45729 0.66914 1.000
Cu4     Cu   0.6539 0.35121 0.6892 1.000
Cu5     Cu   0.81698 0.87261 0.58722 1.000
Cu6     Cu   0.99272 0.31068 0.55219 1.000
Cu7     Cu   0.31813 0.66968 0.46265 1.000
Cu8     Cu   0.83177 0.78586 0.43557 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50808 0.14277 0.52703 1.000
O13     O    0.41729 0.51171 0.57622 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03179 0.46566 0.47118 1.000
O16     O    0.55052 0.9253 0.43442 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94864 0.19795 0.65044 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46249 0.83614 0.64239 1.000
Cu3     Cu   0.18575 0.46274 0.66972 1.000
Cu4     Cu   0.65306 0.34955 0.68816 1.000
Cu5     Cu   0.81601 0.87386 0.58832 1.000
Cu6     Cu   0.99245 0.30771 0.55283 1.000
Cu7     Cu   0.32031 0.66586 0.46306 1.000
Cu8     Cu   0.83287 0.78173 0.43549 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50754 0.13484 0.52679 1.000
O13     O    0.41125 0.51402 0.57743 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02667 0.46419 0.47241 1.000
O16     O    0.55544 0.92643 0.43621 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94251 0.19652 0.64966 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.46029 0.8379 0.64285 1.000
Cu3     Cu   0.18591 0.46805 0.67027 1.000
Cu4     Cu   0.65222 0.34779 0.68704 1.000
Cu5     Cu   0.81499 0.87472 0.58947 1.000
Cu6     Cu   0.99212 0.30482 0.55364 1.000
Cu7     Cu   0.32234 0.66186 0.46347 1.000
Cu8     Cu   0.83423 0.77723 0.43548 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50697 0.12717 0.52654 1.000
O13     O    0.40516 0.51585 0.57854 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02237 0.46399 0.47282 1.000
O16     O    0.55928 0.92716 0.4386 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93599 0.19526 0.6488 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45808 0.83983 0.64332 1.000
Cu3     Cu   0.18613 0.47314 0.67079 1.000
Cu4     Cu   0.65134 0.34595 0.68586 1.000
Cu5     Cu   0.81392 0.87512 0.59066 1.000
Cu6     Cu   0.99175 0.30207 0.55459 1.000
Cu7     Cu   0.3242 0.65768 0.4639 1.000
Cu8     Cu   0.83583 0.77239 0.43552 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50636 0.11984 0.52632 1.000
O13     O    0.39902 0.51699 0.57952 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01912 0.4648 0.47248 1.000
O16     O    0.56182 0.92788 0.44144 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92949 0.19445 0.64793 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45589 0.84195 0.64381 1.000
Cu3     Cu   0.18637 0.47797 0.67127 1.000
Cu4     Cu   0.6504 0.34406 0.68461 1.000
Cu5     Cu   0.81275 0.87499 0.5919 1.000
Cu6     Cu   0.99137 0.29957 0.55564 1.000
Cu7     Cu   0.32586 0.65329 0.46434 1.000
Cu8     Cu   0.83763 0.76731 0.4356 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50567 0.11298 0.52614 1.000
O13     O    0.39285 0.51731 0.58037 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01717 0.46603 0.47154 1.000
O16     O    0.56309 0.92878 0.44452 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92339 0.19431 0.64716 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45372 0.84426 0.6443 1.000
Cu3     Cu   0.1866 0.48249 0.67173 1.000
Cu4     Cu   0.64933 0.34215 0.6833 1.000
Cu5     Cu   0.81146 0.87422 0.59315 1.000
Cu6     Cu   0.99101 0.29744 0.55672 1.000
Cu7     Cu   0.32731 0.6487 0.46479 1.000
Cu8     Cu   0.83951 0.76212 0.43572 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50487 0.10671 0.52607 1.000
O13     O    0.38662 0.51675 0.5811 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01677 0.46695 0.47025 1.000
O16     O    0.56335 0.92971 0.44756 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91802 0.195 0.64658 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.45157 0.84677 0.6448 1.000
Cu3     Cu   0.18679 0.4867 0.67215 1.000
Cu4     Cu   0.64811 0.34026 0.68194 1.000
Cu5     Cu   0.81004 0.87276 0.59443 1.000
Cu6     Cu   0.9907 0.29579 0.55777 1.000
Cu7     Cu   0.32854 0.64389 0.46525 1.000
Cu8     Cu   0.84133 0.75702 0.43584 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50391 0.1012 0.52616 1.000
O13     O    0.38034 0.51532 0.58172 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0182 0.46679 0.46884 1.000
O16     O    0.56303 0.93019 0.45022 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91368 0.19661 0.64629 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44945 0.84949 0.64531 1.000
Cu3     Cu   0.18694 0.49056 0.67254 1.000
Cu4     Cu   0.64666 0.33845 0.68053 1.000
Cu5     Cu   0.80846 0.87055 0.59572 1.000
Cu6     Cu   0.99048 0.29468 0.55875 1.000
Cu7     Cu   0.32955 0.63886 0.46573 1.000
Cu8     Cu   0.84296 0.75213 0.43598 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50271 0.09666 0.52649 1.000
O13     O    0.37402 0.51304 0.58224 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02166 0.46498 0.46754 1.000
O16     O    0.56264 0.92954 0.45211 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91059 0.19912 0.64636 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44736 0.85239 0.64581 1.000
Cu3     Cu   0.18701 0.49406 0.67291 1.000
Cu4     Cu   0.64492 0.33674 0.67909 1.000
Cu5     Cu   0.80674 0.8676 0.59701 1.000
Cu6     Cu   0.99037 0.29414 0.55963 1.000
Cu7     Cu   0.33035 0.63363 0.46621 1.000
Cu8     Cu   0.84431 0.74757 0.43611 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.50123 0.0932 0.52713 1.000
O13     O    0.36765 0.50999 0.58268 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02722 0.46123 0.46648 1.000
O16     O    0.56256 0.92716 0.45295 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90892 0.2024 0.64682 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44528 0.85548 0.64631 1.000
Cu3     Cu   0.187 0.4972 0.67325 1.000
Cu4     Cu   0.64285 0.3352 0.67762 1.000
Cu5     Cu   0.8049 0.86395 0.59833 1.000
Cu6     Cu   0.99037 0.29417 0.56038 1.000
Cu7     Cu   0.33096 0.62822 0.46671 1.000
Cu8     Cu   0.84536 0.74334 0.43626 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49945 0.09085 0.52807 1.000
O13     O    0.36127 0.50624 0.58305 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03467 0.45565 0.46576 1.000
O16     O    0.56294 0.92295 0.45269 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9088 0.20622 0.64766 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4432 0.85873 0.6468 1.000
Cu3     Cu   0.18688 0.49996 0.67357 1.000
Cu4     Cu   0.64041 0.33386 0.67612 1.000
Cu5     Cu   0.80298 0.85968 0.59966 1.000
Cu6     Cu   0.99051 0.29474 0.561 1.000
Cu7     Cu   0.33145 0.62266 0.46722 1.000
Cu8     Cu   0.84615 0.73935 0.43642 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49741 0.08946 0.52928 1.000
O13     O    0.35493 0.50186 0.58336 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04358 0.44863 0.46542 1.000
O16     O    0.56365 0.9173 0.45151 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91024 0.21029 0.64884 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.44113 0.86213 0.64727 1.000
Cu3     Cu   0.18665 0.50231 0.67388 1.000
Cu4     Cu   0.63759 0.33274 0.67458 1.000
Cu5     Cu   0.80101 0.85489 0.60102 1.000
Cu6     Cu   0.99076 0.29579 0.5615 1.000
Cu7     Cu   0.33189 0.61705 0.46773 1.000
Cu8     Cu   0.84675 0.7355 0.43662 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49518 0.08885 0.53067 1.000
O13     O    0.34875 0.49695 0.58362 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05328 0.44067 0.46547 1.000
O16     O    0.56437 0.91095 0.44975 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91318 0.21438 0.65032 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43905 0.86563 0.64773 1.000
Cu3     Cu   0.18629 0.50425 0.67419 1.000
Cu4     Cu   0.63443 0.33186 0.67301 1.000
Cu5     Cu   0.79905 0.84972 0.6024 1.000
Cu6     Cu   0.99111 0.29726 0.56188 1.000
Cu7     Cu   0.3324 0.61149 0.46825 1.000
Cu8     Cu   0.84726 0.73167 0.43686 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49284 0.08883 0.53217 1.000
O13     O    0.34283 0.49161 0.58382 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.06294 0.43208 0.46589 1.000
O16     O    0.56478 0.90455 0.44774 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91737 0.21828 0.65203 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43695 0.86921 0.64817 1.000
Cu3     Cu   0.18579 0.50577 0.67449 1.000
Cu4     Cu   0.63103 0.33123 0.67141 1.000
Cu5     Cu   0.79714 0.84428 0.60381 1.000
Cu6     Cu   0.99153 0.29907 0.56216 1.000
Cu7     Cu   0.3331 0.60612 0.46877 1.000
Cu8     Cu   0.84775 0.72779 0.43716 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.49045 0.08925 0.53372 1.000
O13     O    0.3373 0.48594 0.58396 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07166 0.423 0.46665 1.000
O16     O    0.56461 0.89862 0.44572 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92247 0.22188 0.65389 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43482 0.87281 0.64859 1.000
Cu3     Cu   0.18515 0.50685 0.67479 1.000
Cu4     Cu   0.62748 0.33085 0.66978 1.000
Cu5     Cu   0.79532 0.83868 0.60523 1.000
Cu6     Cu   0.99202 0.30114 0.56236 1.000
Cu7     Cu   0.33414 0.60108 0.46929 1.000
Cu8     Cu   0.84827 0.7238 0.43752 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48805 0.09001 0.53526 1.000
O13     O    0.33229 0.48003 0.58405 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07863 0.41331 0.46767 1.000
O16     O    0.56373 0.89345 0.44387 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92804 0.22514 0.65586 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43266 0.87638 0.649 1.000
Cu3     Cu   0.18439 0.50754 0.6751 1.000
Cu4     Cu   0.62389 0.33074 0.66811 1.000
Cu5     Cu   0.79362 0.833 0.60667 1.000
Cu6     Cu   0.99252 0.30338 0.56251 1.000
Cu7     Cu   0.3356 0.59651 0.46981 1.000
Cu8     Cu   0.84882 0.71971 0.43794 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48569 0.09103 0.53678 1.000
O13     O    0.32792 0.47395 0.58409 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.08323 0.40288 0.46888 1.000
O16     O    0.56215 0.88919 0.44231 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93359 0.22801 0.65783 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.43046 0.87986 0.64939 1.000
Cu3     Cu   0.18352 0.50787 0.67542 1.000
Cu4     Cu   0.62036 0.3309 0.66642 1.000
Cu5     Cu   0.79206 0.82731 0.60813 1.000
Cu6     Cu   0.99302 0.30574 0.56262 1.000
Cu7     Cu   0.3375 0.59247 0.47031 1.000
Cu8     Cu   0.84941 0.71552 0.43841 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48339 0.09228 0.53826 1.000
O13     O    0.32429 0.46776 0.58409 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.08524 0.39171 0.47019 1.000
O16     O    0.55994 0.88588 0.44109 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.9387 0.23044 0.65974 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4282 0.88319 0.64978 1.000
Cu3     Cu   0.18258 0.50788 0.67575 1.000
Cu4     Cu   0.61697 0.33135 0.66471 1.000
Cu5     Cu   0.79065 0.82167 0.60958 1.000
Cu6     Cu   0.99347 0.30813 0.56274 1.000
Cu7     Cu   0.33977 0.58894 0.4708 1.000
Cu8     Cu   0.85 0.71126 0.43895 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48118 0.0937 0.53967 1.000
O13     O    0.3215 0.46155 0.58406 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.08483 0.38004 0.47151 1.000
O16     O    0.55729 0.8835 0.44025 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94297 0.23235 0.66151 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42586 0.88632 0.65016 1.000
Cu3     Cu   0.1816 0.50764 0.6761 1.000
Cu4     Cu   0.61378 0.33211 0.66298 1.000
Cu5     Cu   0.78939 0.81613 0.61104 1.000
Cu6     Cu   0.99383 0.3105 0.56289 1.000
Cu7     Cu   0.34229 0.58586 0.47129 1.000
Cu8     Cu   0.85055 0.70695 0.43953 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47907 0.09526 0.54101 1.000
O13     O    0.31958 0.4554 0.58402 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.08245 0.36829 0.47274 1.000
O16     O    0.55441 0.88202 0.4398 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94608 0.23364 0.66308 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42344 0.8892 0.65055 1.000
Cu3     Cu   0.18062 0.50721 0.67647 1.000
Cu4     Cu   0.61083 0.3332 0.66123 1.000
Cu5     Cu   0.78829 0.81072 0.6125 1.000
Cu6     Cu   0.99408 0.31281 0.56309 1.000
Cu7     Cu   0.34493 0.58312 0.47176 1.000
Cu8     Cu   0.85104 0.70262 0.44017 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47708 0.09693 0.54227 1.000
O13     O    0.31854 0.44937 0.58398 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07867 0.35698 0.47378 1.000
O16     O    0.55149 0.88142 0.43973 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94781 0.23421 0.66442 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.42092 0.89178 0.65095 1.000
Cu3     Cu   0.17966 0.50662 0.67686 1.000
Cu4     Cu   0.60815 0.33464 0.65948 1.000
Cu5     Cu   0.78735 0.80548 0.61395 1.000
Cu6     Cu   0.99416 0.31501 0.56338 1.000
Cu7     Cu   0.34755 0.58063 0.47223 1.000
Cu8     Cu   0.85142 0.69829 0.44086 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47525 0.09865 0.54344 1.000
O13     O    0.31835 0.4436 0.58396 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07401 0.34654 0.47452 1.000
O16     O    0.54875 0.88172 0.44004 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94799 0.234 0.66549 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.4183 0.89405 0.65136 1.000
Cu3     Cu   0.17873 0.50592 0.67728 1.000
Cu4     Cu   0.60574 0.33641 0.65773 1.000
Cu5     Cu   0.78657 0.80045 0.61541 1.000
Cu6     Cu   0.99406 0.31708 0.56376 1.000
Cu7     Cu   0.35008 0.5783 0.4727 1.000
Cu8     Cu   0.85167 0.69398 0.44159 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47359 0.10036 0.54449 1.000
O13     O    0.31891 0.43823 0.58397 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.06888 0.33729 0.47492 1.000
O16     O    0.54635 0.88295 0.4407 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94659 0.23299 0.66626 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41556 0.89597 0.65181 1.000
Cu3     Cu   0.17783 0.50509 0.67772 1.000
Cu4     Cu   0.60361 0.33851 0.65598 1.000
Cu5     Cu   0.78594 0.79567 0.61686 1.000
Cu6     Cu   0.99375 0.31901 0.56427 1.000
Cu7     Cu   0.35244 0.57609 0.47318 1.000
Cu8     Cu   0.85177 0.68969 0.44237 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47212 0.10198 0.54541 1.000
O13     O    0.3201 0.43347 0.58403 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.06359 0.32945 0.47495 1.000
O16     O    0.54443 0.88516 0.44171 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.94363 0.23126 0.66672 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.41271 0.89753 0.65229 1.000
Cu3     Cu   0.17692 0.50412 0.67818 1.000
Cu4     Cu   0.60175 0.34093 0.65424 1.000
Cu5     Cu   0.78549 0.79118 0.61831 1.000
Cu6     Cu   0.99322 0.32079 0.56488 1.000
Cu7     Cu   0.35462 0.57393 0.47367 1.000
Cu8     Cu   0.8517 0.68545 0.44319 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47089 0.10341 0.54618 1.000
O13     O    0.32172 0.42956 0.58419 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05832 0.32317 0.47467 1.000
O16     O    0.54309 0.88836 0.44304 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93923 0.22893 0.66689 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40974 0.89876 0.65281 1.000
Cu3     Cu   0.17599 0.50298 0.67866 1.000
Cu4     Cu   0.60015 0.3436 0.65252 1.000
Cu5     Cu   0.78523 0.78703 0.61976 1.000
Cu6     Cu   0.99247 0.32243 0.5656 1.000
Cu7     Cu   0.35657 0.57182 0.47416 1.000
Cu8     Cu   0.85144 0.68127 0.44406 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46992 0.10457 0.54679 1.000
O13     O    0.32359 0.42677 0.58445 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05319 0.31857 0.47417 1.000
O16     O    0.54238 0.89257 0.44468 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.93356 0.22618 0.66675 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40666 0.89966 0.65337 1.000
Cu3     Cu   0.17497 0.50162 0.67916 1.000
Cu4     Cu   0.59878 0.34649 0.65081 1.000
Cu5     Cu   0.78515 0.7833 0.62121 1.000
Cu6     Cu   0.9915 0.32391 0.56639 1.000
Cu7     Cu   0.35832 0.56975 0.47467 1.000
Cu8     Cu   0.85096 0.67715 0.44498 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46924 0.10533 0.5472 1.000
O13     O    0.32551 0.42537 0.58487 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04828 0.31573 0.47361 1.000
O16     O    0.54231 0.89773 0.44663 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.92681 0.22317 0.66631 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40348 0.90028 0.65398 1.000
Cu3     Cu   0.17384 0.5 0.67969 1.000
Cu4     Cu   0.59761 0.3495 0.64913 1.000
Cu5     Cu   0.7853 0.78006 0.62267 1.000
Cu6     Cu   0.99034 0.32524 0.56724 1.000
Cu7     Cu   0.35986 0.56772 0.47519 1.000
Cu8     Cu   0.85027 0.67312 0.44595 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46885 0.10563 0.54741 1.000
O13     O    0.3273 0.42554 0.58544 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04367 0.31467 0.47312 1.000
O16     O    0.54287 0.90376 0.44887 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91916 0.22004 0.66561 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.40022 0.90064 0.65463 1.000
Cu3     Cu   0.17256 0.49811 0.68023 1.000
Cu4     Cu   0.5966 0.35257 0.64748 1.000
Cu5     Cu   0.78569 0.77739 0.62414 1.000
Cu6     Cu   0.98897 0.32643 0.56813 1.000
Cu7     Cu   0.3612 0.56575 0.47571 1.000
Cu8     Cu   0.84933 0.6692 0.44698 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46875 0.10542 0.5474 1.000
O13     O    0.3289 0.42734 0.58619 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03946 0.31542 0.47286 1.000
O16     O    0.54398 0.91049 0.4514 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.91081 0.21688 0.66466 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.39688 0.9008 0.65533 1.000
Cu3     Cu   0.17111 0.49591 0.68079 1.000
Cu4     Cu   0.59571 0.35559 0.64587 1.000
Cu5     Cu   0.78636 0.77537 0.62561 1.000
Cu6     Cu   0.98741 0.32748 0.56904 1.000
Cu7     Cu   0.36235 0.56388 0.47623 1.000
Cu8     Cu   0.84814 0.66543 0.44806 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.4689 0.10472 0.54717 1.000
O13     O    0.33029 0.43065 0.58709 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03574 0.31793 0.47292 1.000
O16     O    0.54558 0.9177 0.45417 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.90193 0.21373 0.66351 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.39349 0.90079 0.65606 1.000
Cu3     Cu   0.16946 0.49339 0.68137 1.000
Cu4     Cu   0.59488 0.35847 0.64431 1.000
Cu5     Cu   0.78732 0.77409 0.62709 1.000
Cu6     Cu   0.98567 0.32839 0.56994 1.000
Cu7     Cu   0.36334 0.56215 0.47675 1.000
Cu8     Cu   0.84665 0.66186 0.44919 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46928 0.10358 0.54674 1.000
O13     O    0.33153 0.43521 0.58811 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03263 0.32206 0.47335 1.000
O16     O    0.54761 0.92509 0.45714 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.89271 0.21058 0.66222 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.39006 0.90068 0.65682 1.000
Cu3     Cu   0.16761 0.49056 0.68196 1.000
Cu4     Cu   0.59406 0.36112 0.64281 1.000
Cu5     Cu   0.78859 0.7736 0.62857 1.000
Cu6     Cu   0.98377 0.32917 0.57082 1.000
Cu7     Cu   0.36417 0.56059 0.47727 1.000
Cu8     Cu   0.84486 0.65855 0.45038 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.4698 0.10211 0.54613 1.000
O13     O    0.33269 0.44069 0.58922 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03025 0.32758 0.47414 1.000
O16     O    0.54999 0.93226 0.46019 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.88335 0.20739 0.66085 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.38662 0.90051 0.65761 1.000
Cu3     Cu   0.16557 0.48742 0.68257 1.000
Cu4     Cu   0.59319 0.36347 0.64135 1.000
Cu5     Cu   0.79018 0.77392 0.63005 1.000
Cu6     Cu   0.98171 0.32983 0.57167 1.000
Cu7     Cu   0.36484 0.55924 0.47779 1.000
Cu8     Cu   0.84271 0.65558 0.45161 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47039 0.10047 0.54538 1.000
O13     O    0.33381 0.44676 0.59037 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02876 0.33417 0.47523 1.000
O16     O    0.55274 0.93872 0.46317 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.87411 0.2041 0.65948 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.38317 0.9003 0.65841 1.000
Cu3     Cu   0.16333 0.48398 0.68318 1.000
Cu4     Cu   0.5922 0.36549 0.63995 1.000
Cu5     Cu   0.7921 0.77504 0.63153 1.000
Cu6     Cu   0.97954 0.33039 0.57247 1.000
Cu7     Cu   0.36537 0.55814 0.47829 1.000
Cu8     Cu   0.8402 0.65303 0.45288 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47097 0.09881 0.54457 1.000
O13     O    0.33487 0.45319 0.59149 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02832 0.34145 0.47654 1.000
O16     O    0.55596 0.94385 0.46584 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.86529 0.20067 0.65822 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.37974 0.90009 0.65921 1.000
Cu3     Cu   0.16091 0.48026 0.68381 1.000
Cu4     Cu   0.59106 0.36716 0.63861 1.000
Cu5     Cu   0.7943 0.77688 0.63301 1.000
Cu6     Cu   0.97727 0.33086 0.57322 1.000
Cu7     Cu   0.36574 0.5573 0.47878 1.000
Cu8     Cu   0.8373 0.65095 0.4542 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47142 0.09734 0.54376 1.000
O13     O    0.33576 0.45981 0.59255 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02909 0.34904 0.47797 1.000
O16     O    0.55986 0.94697 0.4679 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.85724 0.19711 0.65714 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.37633 0.89991 0.66001 1.000
Cu3     Cu   0.15832 0.47629 0.68444 1.000
Cu4     Cu   0.58973 0.36851 0.63733 1.000
Cu5     Cu   0.79678 0.77933 0.63449 1.000
Cu6     Cu   0.97492 0.33125 0.5739 1.000
Cu7     Cu   0.36596 0.55676 0.47926 1.000
Cu8     Cu   0.83398 0.64939 0.45554 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47165 0.09621 0.54305 1.000
O13     O    0.33634 0.46659 0.5935 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03121 0.35666 0.47942 1.000
O16     O    0.5647 0.94742 0.46906 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.85028 0.19354 0.65635 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.37294 0.89976 0.6608 1.000
Cu3     Cu   0.15557 0.47207 0.68507 1.000
Cu4     Cu   0.58822 0.36958 0.6361 1.000
Cu5     Cu   0.79949 0.7822 0.63596 1.000
Cu6     Cu   0.97251 0.33157 0.57453 1.000
Cu7     Cu   0.36602 0.5565 0.47974 1.000
Cu8     Cu   0.83026 0.64834 0.45691 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47158 0.09553 0.54248 1.000
O13     O    0.33643 0.47355 0.59431 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0347 0.36415 0.48079 1.000
O16     O    0.57065 0.94484 0.46913 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.8447 0.19024 0.65591 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.36958 0.89965 0.66158 1.000
Cu3     Cu   0.15269 0.46763 0.6857 1.000
Cu4     Cu   0.58655 0.3704 0.63494 1.000
Cu5     Cu   0.80239 0.78527 0.63741 1.000
Cu6     Cu   0.97006 0.33183 0.57509 1.000
Cu7     Cu   0.36592 0.55656 0.48019 1.000
Cu8     Cu   0.82619 0.64775 0.4583 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47119 0.09525 0.54205 1.000
O13     O    0.33585 0.4808 0.59495 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0395 0.37148 0.48199 1.000
O16     O    0.57758 0.93938 0.46818 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84065 0.18765 0.65588 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.36625 0.89958 0.66234 1.000
Cu3     Cu   0.14969 0.463 0.68634 1.000
Cu4     Cu   0.58477 0.37102 0.63386 1.000
Cu5     Cu   0.80544 0.7883 0.63884 1.000
Cu6     Cu   0.96758 0.33203 0.57559 1.000
Cu7     Cu   0.36566 0.55693 0.48063 1.000
Cu8     Cu   0.82184 0.64752 0.45973 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47056 0.09525 0.54171 1.000
O13     O    0.33451 0.48845 0.59539 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04542 0.37872 0.48298 1.000
O16     O    0.585 0.9317 0.46643 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.83816 0.18639 0.65629 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.36293 0.89956 0.66307 1.000
Cu3     Cu   0.1466 0.45818 0.68697 1.000
Cu4     Cu   0.58294 0.37147 0.63286 1.000
Cu5     Cu   0.8086 0.79108 0.64025 1.000
Cu6     Cu   0.9651 0.3322 0.57601 1.000
Cu7     Cu   0.36523 0.55763 0.48105 1.000
Cu8     Cu   0.81739 0.64747 0.46118 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46976 0.09534 0.5414 1.000
O13     O    0.33239 0.49658 0.59566 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05212 0.38595 0.4837 1.000
O16     O    0.59213 0.92285 0.46418 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.83713 0.18705 0.65716 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.35965 0.89957 0.66377 1.000
Cu3     Cu   0.14343 0.45321 0.68759 1.000
Cu4     Cu   0.58112 0.3718 0.63195 1.000
Cu5     Cu   0.81183 0.79345 0.64163 1.000
Cu6     Cu   0.96265 0.33232 0.57636 1.000
Cu7     Cu   0.36466 0.55867 0.48144 1.000
Cu8     Cu   0.81307 0.64737 0.46265 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46889 0.09536 0.54107 1.000
O13     O    0.32958 0.50523 0.59576 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05914 0.39318 0.48415 1.000
O16     O    0.59794 0.91413 0.46167 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.83736 0.19006 0.65844 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.35639 0.89961 0.66444 1.000
Cu3     Cu   0.14021 0.44812 0.68821 1.000
Cu4     Cu   0.57934 0.37205 0.63113 1.000
Cu5     Cu   0.81511 0.79536 0.64296 1.000
Cu6     Cu   0.96026 0.33243 0.57661 1.000
Cu7     Cu   0.364 0.56007 0.4818 1.000
Cu8     Cu   0.80916 0.64691 0.46414 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46801 0.09519 0.54068 1.000
O13     O    0.32628 0.51438 0.59576 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.06594 0.40035 0.48433 1.000
O16     O    0.60137 0.90694 0.4591 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.83859 0.19551 0.6601 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.35315 0.89966 0.66507 1.000
Cu3     Cu   0.13697 0.44293 0.68881 1.000
Cu4     Cu   0.5776 0.37228 0.63042 1.000
Cu5     Cu   0.81843 0.79686 0.64426 1.000
Cu6     Cu   0.95795 0.33253 0.57677 1.000
Cu7     Cu   0.36328 0.56184 0.48213 1.000
Cu8     Cu   0.80592 0.64583 0.46566 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46714 0.09476 0.54023 1.000
O13     O    0.32272 0.52397 0.59571 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07193 0.40725 0.48428 1.000
O16     O    0.6015 0.90251 0.45653 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84053 0.2031 0.66206 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.34995 0.89972 0.66566 1.000
Cu3     Cu   0.13374 0.43766 0.68941 1.000
Cu4     Cu   0.57592 0.37254 0.62982 1.000
Cu5     Cu   0.82175 0.79808 0.64553 1.000
Cu6     Cu   0.95576 0.33264 0.57683 1.000
Cu7     Cu   0.36258 0.564 0.48241 1.000
Cu8     Cu   0.80349 0.64402 0.4672 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46632 0.09402 0.5397 1.000
O13     O    0.31918 0.53391 0.59567 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07653 0.41363 0.48404 1.000
O16     O    0.59798 0.90135 0.454 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84289 0.21229 0.66424 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.34676 0.89978 0.66621 1.000
Cu3     Cu   0.13055 0.43235 0.68999 1.000
Cu4     Cu   0.57428 0.37288 0.62931 1.000
Cu5     Cu   0.82506 0.79915 0.64677 1.000
Cu6     Cu   0.9537 0.33276 0.57678 1.000
Cu7     Cu   0.36196 0.56658 0.48265 1.000
Cu8     Cu   0.80179 0.64159 0.46877 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46554 0.09297 0.53909 1.000
O13     O    0.31588 0.5441 0.5957 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07924 0.41919 0.48364 1.000
O16     O    0.59125 0.90303 0.45153 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84541 0.22244 0.66654 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.34361 0.89983 0.66671 1.000
Cu3     Cu   0.12746 0.42703 0.69056 1.000
Cu4     Cu   0.57269 0.37333 0.62892 1.000
Cu5     Cu   0.82837 0.80021 0.64798 1.000
Cu6     Cu   0.95178 0.3329 0.57665 1.000
Cu7     Cu   0.3615 0.56957 0.48284 1.000
Cu8     Cu   0.80062 0.63881 0.47034 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46482 0.0916 0.53841 1.000
O13     O    0.313 0.55444 0.59582 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07974 0.42367 0.48311 1.000
O16     O    0.5822 0.90657 0.44919 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84775 0.23292 0.66887 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.34049 0.89989 0.66716 1.000
Cu3     Cu   0.12454 0.42175 0.69112 1.000
Cu4     Cu   0.57112 0.37392 0.62862 1.000
Cu5     Cu   0.83164 0.80136 0.64917 1.000
Cu6     Cu   0.94999 0.33305 0.57643 1.000
Cu7     Cu   0.36119 0.57294 0.48299 1.000
Cu8     Cu   0.79976 0.63595 0.47189 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46416 0.08995 0.53766 1.000
O13     O    0.31066 0.56483 0.59607 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07794 0.42691 0.48248 1.000
O16     O    0.5718 0.91092 0.44709 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84958 0.24315 0.67113 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.3374 0.89996 0.66756 1.000
Cu3     Cu   0.12187 0.41657 0.69167 1.000
Cu4     Cu   0.5696 0.37467 0.62841 1.000
Cu5     Cu   0.83486 0.80265 0.65034 1.000
Cu6     Cu   0.94833 0.33323 0.57614 1.000
Cu7     Cu   0.36101 0.57666 0.4831 1.000
Cu8     Cu   0.79903 0.63321 0.4734 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46357 0.08805 0.53686 1.000
O13     O    0.30891 0.57516 0.59643 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.07408 0.42885 0.48177 1.000
O16     O    0.56087 0.91524 0.44532 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.85052 0.25268 0.67324 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.33436 0.90005 0.66791 1.000
Cu3     Cu   0.11956 0.41155 0.69222 1.000
Cu4     Cu   0.56809 0.37557 0.62829 1.000
Cu5     Cu   0.83803 0.80413 0.65148 1.000
Cu6     Cu   0.9468 0.3334 0.57578 1.000
Cu7     Cu   0.3609 0.58061 0.48317 1.000
Cu8     Cu   0.79828 0.63074 0.47486 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46307 0.08593 0.536 1.000
O13     O    0.30778 0.58531 0.59689 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.06862 0.4295 0.48101 1.000
O16     O    0.54996 0.91897 0.44394 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.85015 0.26113 0.67513 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.33135 0.90021 0.66822 1.000
Cu3     Cu   0.11771 0.40674 0.69278 1.000
Cu4     Cu   0.56659 0.37662 0.62825 1.000
Cu5     Cu   0.84113 0.80582 0.65261 1.000
Cu6     Cu   0.94537 0.33357 0.57538 1.000
Cu7     Cu   0.36078 0.58469 0.4832 1.000
Cu8     Cu   0.79738 0.6286 0.47624 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46264 0.08367 0.53511 1.000
O13     O    0.30724 0.59512 0.59741 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.06221 0.42891 0.48022 1.000
O16     O    0.53943 0.92174 0.443 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84811 0.26824 0.67676 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.32839 0.90045 0.6685 1.000
Cu3     Cu   0.11638 0.40216 0.69333 1.000
Cu4     Cu   0.56509 0.37781 0.62828 1.000
Cu5     Cu   0.84416 0.80769 0.65371 1.000
Cu6     Cu   0.94405 0.33372 0.57495 1.000
Cu7     Cu   0.36057 0.58878 0.48321 1.000
Cu8     Cu   0.79622 0.62689 0.47755 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.4623 0.08131 0.5342 1.000
O13     O    0.30726 0.60443 0.59794 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.05555 0.42705 0.47941 1.000
O16     O    0.52955 0.92338 0.44251 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.84419 0.27395 0.6781 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.32546 0.90083 0.66875 1.000
Cu3     Cu   0.11556 0.39778 0.69388 1.000
Cu4     Cu   0.56358 0.37915 0.62836 1.000
Cu5     Cu   0.84711 0.80976 0.65478 1.000
Cu6     Cu   0.94281 0.33384 0.5745 1.000
Cu7     Cu   0.36019 0.59276 0.4832 1.000
Cu8     Cu   0.79471 0.62564 0.47879 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46204 0.07893 0.53328 1.000
O13     O    0.30781 0.61303 0.59842 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.04927 0.42389 0.47861 1.000
O16     O    0.52049 0.92392 0.44244 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.83845 0.27832 0.67914 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.32256 0.90138 0.66899 1.000
Cu3     Cu   0.11517 0.39357 0.69442 1.000
Cu4     Cu   0.56205 0.38062 0.6285 1.000
Cu5     Cu   0.85 0.81202 0.65585 1.000
Cu6     Cu   0.94165 0.3339 0.57404 1.000
Cu7     Cu   0.35959 0.59648 0.48318 1.000
Cu8     Cu   0.79275 0.62491 0.47994 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46186 0.0766 0.53237 1.000
O13     O    0.30883 0.62068 0.59879 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0439 0.41938 0.47783 1.000
O16     O    0.51239 0.92354 0.4427 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.83119 0.28152 0.6799 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.31968 0.90215 0.66924 1.000
Cu3     Cu   0.11512 0.38947 0.69496 1.000
Cu4     Cu   0.56046 0.38223 0.62868 1.000
Cu5     Cu   0.85284 0.81445 0.6569 1.000
Cu6     Cu   0.94057 0.33389 0.57359 1.000
Cu7     Cu   0.35869 0.59981 0.48315 1.000
Cu8     Cu   0.79032 0.62471 0.48103 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46176 0.07441 0.5315 1.000
O13     O    0.31029 0.6272 0.59898 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03974 0.41358 0.4771 1.000
O16     O    0.50543 0.92261 0.44318 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.82288 0.28378 0.68038 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.31679 0.90316 0.66951 1.000
Cu3     Cu   0.11528 0.38545 0.69548 1.000
Cu4     Cu   0.5588 0.384 0.6289 1.000
Cu5     Cu   0.85564 0.81705 0.65794 1.000
Cu6     Cu   0.93956 0.33379 0.57314 1.000
Cu7     Cu   0.35743 0.6026 0.48312 1.000
Cu8     Cu   0.78742 0.62503 0.48204 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46175 0.07245 0.53068 1.000
O13     O    0.31217 0.63243 0.59893 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03682 0.40669 0.47641 1.000
O16     O    0.49978 0.92159 0.44371 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.81405 0.28526 0.68064 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.31389 0.90442 0.66979 1.000
Cu3     Cu   0.11555 0.38146 0.69598 1.000
Cu4     Cu   0.55703 0.38594 0.62915 1.000
Cu5     Cu   0.85842 0.81981 0.65898 1.000
Cu6     Cu   0.93861 0.33358 0.57272 1.000
Cu7     Cu   0.35576 0.60467 0.4831 1.000
Cu8     Cu   0.78409 0.62579 0.48298 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46182 0.07079 0.52996 1.000
O13     O    0.31442 0.6363 0.59861 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03501 0.39902 0.47582 1.000
O16     O    0.49561 0.92093 0.44412 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.80521 0.28606 0.68069 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.31095 0.9059 0.6701 1.000
Cu3     Cu   0.11585 0.3775 0.69645 1.000
Cu4     Cu   0.55511 0.38808 0.62942 1.000
Cu5     Cu   0.86119 0.82273 0.66001 1.000
Cu6     Cu   0.93774 0.33325 0.57231 1.000
Cu7     Cu   0.3536 0.60591 0.48311 1.000
Cu8     Cu   0.78042 0.62695 0.48386 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46197 0.06952 0.52935 1.000
O13     O    0.31704 0.63887 0.59799 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03402 0.39098 0.47535 1.000
O16     O    0.49306 0.92093 0.44427 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.79681 0.28621 0.68058 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.30795 0.90755 0.67043 1.000
Cu3     Cu   0.11613 0.37356 0.69691 1.000
Cu4     Cu   0.55299 0.39046 0.6297 1.000
Cu5     Cu   0.86397 0.8258 0.66105 1.000
Cu6     Cu   0.93693 0.33278 0.57194 1.000
Cu7     Cu   0.35093 0.60626 0.48314 1.000
Cu8     Cu   0.77648 0.62841 0.48467 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46221 0.06869 0.52887 1.000
O13     O    0.31997 0.64032 0.59709 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03357 0.38299 0.47505 1.000
O16     O    0.49217 0.92164 0.44405 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.78925 0.28564 0.68038 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.30489 0.90929 0.67076 1.000
Cu3     Cu   0.11633 0.36965 0.69734 1.000
Cu4     Cu   0.55063 0.39309 0.62997 1.000
Cu5     Cu   0.86679 0.82903 0.6621 1.000
Cu6     Cu   0.93617 0.33216 0.57159 1.000
Cu7     Cu   0.34775 0.60573 0.48318 1.000
Cu8     Cu   0.77231 0.63011 0.48542 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46256 0.06833 0.52853 1.000
O13     O    0.32313 0.64094 0.59592 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03339 0.3754 0.47496 1.000
O16     O    0.49289 0.92285 0.44346 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.78285 0.28427 0.68011 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.30175 0.91103 0.67108 1.000
Cu3     Cu   0.11642 0.3658 0.69776 1.000
Cu4     Cu   0.54801 0.39599 0.63024 1.000
Cu5     Cu   0.86965 0.83242 0.66316 1.000
Cu6     Cu   0.93548 0.33138 0.57126 1.000
Cu7     Cu   0.34406 0.60439 0.48323 1.000
Cu8     Cu   0.76798 0.63202 0.4861 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46301 0.06844 0.52834 1.000
O13     O    0.32641 0.64106 0.59451 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03331 0.36851 0.47512 1.000
O16     O    0.49509 0.92408 0.44257 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77784 0.28199 0.67983 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.29855 0.91269 0.67138 1.000
Cu3     Cu   0.11637 0.36205 0.69816 1.000
Cu4     Cu   0.54513 0.39916 0.6305 1.000
Cu5     Cu   0.87258 0.83596 0.66424 1.000
Cu6     Cu   0.93482 0.33044 0.57097 1.000
Cu7     Cu   0.33989 0.60235 0.48328 1.000
Cu8     Cu   0.76349 0.63409 0.48672 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46356 0.06897 0.52827 1.000
O13     O    0.32968 0.64108 0.59288 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03318 0.36254 0.47554 1.000
O16     O    0.49855 0.92481 0.44152 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77434 0.27873 0.67956 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.29529 0.91416 0.67163 1.000
Cu3     Cu   0.11616 0.35843 0.69855 1.000
Cu4     Cu   0.54202 0.40256 0.63075 1.000
Cu5     Cu   0.87558 0.83964 0.66533 1.000
Cu6     Cu   0.9342 0.32933 0.57072 1.000
Cu7     Cu   0.3353 0.59974 0.48331 1.000
Cu8     Cu   0.75889 0.63631 0.48727 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46423 0.06987 0.52831 1.000
O13     O    0.33276 0.64138 0.59105 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03292 0.3576 0.4762 1.000
O16     O    0.5031 0.92445 0.44046 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77233 0.27451 0.6793 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.29201 0.91536 0.67183 1.000
Cu3     Cu   0.11575 0.35501 0.69892 1.000
Cu4     Cu   0.53877 0.40615 0.63101 1.000
Cu5     Cu   0.87866 0.84345 0.66644 1.000
Cu6     Cu   0.93359 0.32804 0.5705 1.000
Cu7     Cu   0.33032 0.59667 0.48332 1.000
Cu8     Cu   0.75416 0.63867 0.48776 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46501 0.07109 0.52844 1.000
O13     O    0.33551 0.64233 0.58905 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03246 0.35377 0.47709 1.000
O16     O    0.50854 0.92258 0.43956 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77165 0.26947 0.67902 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.28873 0.9162 0.67197 1.000
Cu3     Cu   0.11513 0.35186 0.69929 1.000
Cu4     Cu   0.53544 0.40986 0.63128 1.000
Cu5     Cu   0.88183 0.84734 0.66758 1.000
Cu6     Cu   0.93298 0.32657 0.57032 1.000
Cu7     Cu   0.32497 0.59322 0.4833 1.000
Cu8     Cu   0.74934 0.64114 0.48818 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46591 0.07256 0.52864 1.000
O13     O    0.33778 0.64425 0.58691 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03175 0.35107 0.47813 1.000
O16     O    0.5147 0.91893 0.43895 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77207 0.26387 0.67867 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.2855 0.91661 0.67204 1.000
Cu3     Cu   0.11427 0.34905 0.69966 1.000
Cu4     Cu   0.53211 0.41363 0.63158 1.000
Cu5     Cu   0.8851 0.85125 0.66873 1.000
Cu6     Cu   0.93233 0.32491 0.5702 1.000
Cu7     Cu   0.31931 0.58947 0.48323 1.000
Cu8     Cu   0.74444 0.64371 0.48855 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46691 0.07422 0.5289 1.000
O13     O    0.33951 0.64737 0.58466 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.03076 0.34946 0.47926 1.000
O16     O    0.52144 0.91349 0.43871 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77325 0.25809 0.67823 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.28235 0.91653 0.67202 1.000
Cu3     Cu   0.11317 0.34665 0.70003 1.000
Cu4     Cu   0.52883 0.41741 0.63191 1.000
Cu5     Cu   0.88846 0.85509 0.66989 1.000
Cu6     Cu   0.93162 0.32307 0.57015 1.000
Cu7     Cu   0.31336 0.58548 0.48311 1.000
Cu8     Cu   0.73951 0.64634 0.48885 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.46801 0.07605 0.5292 1.000
O13     O    0.34073 0.6518 0.58236 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02948 0.3489 0.4804 1.000
O16     O    0.52853 0.90654 0.43885 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77488 0.25264 0.67763 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.27935 0.9159 0.67192 1.000
Cu3     Cu   0.11181 0.34473 0.70039 1.000
Cu4     Cu   0.52563 0.42118 0.63228 1.000
Cu5     Cu   0.89191 0.85874 0.67107 1.000
Cu6     Cu   0.93081 0.32105 0.57017 1.000
Cu7     Cu   0.30717 0.5813 0.48292 1.000
Cu8     Cu   0.7346 0.64895 0.4891 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.4692 0.07798 0.52953 1.000
O13     O    0.34152 0.65761 0.58009 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02787 0.34931 0.48145 1.000
O16     O    0.53568 0.89857 0.43933 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77663 0.24809 0.67687 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.27654 0.91469 0.67172 1.000
Cu3     Cu   0.1102 0.34337 0.70076 1.000
Cu4     Cu   0.52252 0.42491 0.63269 1.000
Cu5     Cu   0.89546 0.86206 0.67226 1.000
Cu6     Cu   0.92988 0.31884 0.57028 1.000
Cu7     Cu   0.30079 0.57699 0.48265 1.000
Cu8     Cu   0.72982 0.65144 0.48932 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47048 0.08002 0.5299 1.000
O13     O    0.34201 0.66475 0.57797 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02585 0.35057 0.48232 1.000
O16     O    0.54246 0.89033 0.44005 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77819 0.24502 0.6759 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.27398 0.91289 0.67144 1.000
Cu3     Cu   0.10836 0.34259 0.70114 1.000
Cu4     Cu   0.51949 0.42862 0.63312 1.000
Cu5     Cu   0.89908 0.86493 0.67347 1.000
Cu6     Cu   0.9288 0.31644 0.5705 1.000
Cu7     Cu   0.29429 0.5726 0.48229 1.000
Cu8     Cu   0.7253 0.65361 0.48953 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47182 0.08213 0.53028 1.000
O13     O    0.34235 0.67317 0.57608 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02332 0.35255 0.48295 1.000
O16     O    0.54826 0.88276 0.44085 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77933 0.24392 0.67472 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.27171 0.91051 0.67105 1.000
Cu3     Cu   0.10631 0.34245 0.70151 1.000
Cu4     Cu   0.51652 0.43231 0.63357 1.000
Cu5     Cu   0.90273 0.86726 0.67468 1.000
Cu6     Cu   0.92753 0.31385 0.57082 1.000
Cu7     Cu   0.28772 0.56817 0.48183 1.000
Cu8     Cu   0.72122 0.65523 0.48977 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47321 0.08431 0.5307 1.000
O13     O    0.34268 0.68277 0.57451 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.02015 0.35508 0.48329 1.000
O16     O    0.55232 0.87697 0.44152 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77991 0.24507 0.6733 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.2698 0.90758 0.67057 1.000
Cu3     Cu   0.10407 0.34294 0.70189 1.000
Cu4     Cu   0.51359 0.43601 0.63402 1.000
Cu5     Cu   0.90635 0.86903 0.6759 1.000
Cu6     Cu   0.92606 0.31108 0.57126 1.000
Cu7     Cu   0.28117 0.56376 0.48129 1.000
Cu8     Cu   0.71779 0.65604 0.4901 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47466 0.08657 0.53113 1.000
O13     O    0.34308 0.69342 0.57332 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.0161 0.35796 0.48332 1.000
O16     O    0.55387 0.87408 0.44182 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.7799 0.24845 0.67163 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.26827 0.90416 0.67 1.000
Cu3     Cu   0.10168 0.34406 0.70227 1.000
Cu4     Cu   0.51068 0.43972 0.63447 1.000
Cu5     Cu   0.90985 0.87028 0.67715 1.000
Cu6     Cu   0.92439 0.30814 0.57181 1.000
Cu7     Cu   0.27473 0.55944 0.48066 1.000
Cu8     Cu   0.71511 0.65587 0.49054 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47614 0.08893 0.53158 1.000
O13     O    0.34358 0.70493 0.57253 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.01094 0.36099 0.48307 1.000
O16     O    0.55245 0.87479 0.44159 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77939 0.25382 0.6697 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.26718 0.90031 0.66933 1.000
Cu3     Cu   0.09918 0.34578 0.70265 1.000
Cu4     Cu   0.50777 0.44347 0.63491 1.000
Cu5     Cu   0.91312 0.87108 0.67842 1.000
Cu6     Cu   0.92251 0.30504 0.57246 1.000
Cu7     Cu   0.26846 0.55528 0.47997 1.000
Cu8     Cu   0.71317 0.6547 0.49109 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47766 0.0914 0.53204 1.000
O13     O    0.3442 0.71705 0.57213 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.00442 0.364 0.48259 1.000
O16     O    0.54813 0.87908 0.44086 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77856 0.26068 0.66752 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.26655 0.89612 0.66857 1.000
Cu3     Cu   0.09661 0.34806 0.70303 1.000
Cu4     Cu   0.50485 0.44725 0.63533 1.000
Cu5     Cu   0.91606 0.87153 0.67971 1.000
Cu6     Cu   0.92043 0.3018 0.57318 1.000
Cu7     Cu   0.26245 0.55136 0.47923 1.000
Cu8     Cu   0.71183 0.65272 0.4917 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.47922 0.09401 0.5325 1.000
O13     O    0.34489 0.72944 0.57211 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.99638 0.36684 0.48192 1.000
O16     O    0.54145 0.88618 0.4398 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77761 0.2685 0.66513 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.2664 0.8917 0.66771 1.000
Cu3     Cu   0.094 0.35086 0.70339 1.000
Cu4     Cu   0.50193 0.45106 0.63572 1.000
Cu5     Cu   0.91855 0.87171 0.68102 1.000
Cu6     Cu   0.91816 0.29847 0.57395 1.000
Cu7     Cu   0.25672 0.54772 0.47845 1.000
Cu8     Cu   0.71091 0.65015 0.49233 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48083 0.09679 0.53295 1.000
O13     O    0.34562 0.7417 0.57242 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.98683 0.36947 0.48115 1.000
O16     O    0.53318 0.89504 0.43866 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77672 0.27674 0.66262 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.26671 0.88717 0.66679 1.000
Cu3     Cu   0.09142 0.35408 0.70375 1.000
Cu4     Cu   0.49899 0.45486 0.63606 1.000
Cu5     Cu   0.92053 0.87171 0.68235 1.000
Cu6     Cu   0.91574 0.29507 0.57472 1.000
Cu7     Cu   0.25131 0.5444 0.47766 1.000
Cu8     Cu   0.71024 0.64722 0.49292 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.4825 0.09976 0.53337 1.000
O13     O    0.34635 0.75343 0.57304 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.97598 0.37191 0.48034 1.000
O16     O    0.52398 0.90451 0.43769 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77604 0.28494 0.6601 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.26744 0.88266 0.6658 1.000
Cu3     Cu   0.08888 0.35766 0.70409 1.000
Cu4     Cu   0.49606 0.45862 0.63636 1.000
Cu5     Cu   0.92196 0.87158 0.68369 1.000
Cu6     Cu   0.91321 0.29167 0.57546 1.000
Cu7     Cu   0.24618 0.54138 0.47687 1.000
Cu8     Cu   0.70969 0.64411 0.49346 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48423 0.10295 0.53374 1.000
O13     O    0.34701 0.76422 0.5739 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.9643 0.37416 0.47954 1.000
O16     O    0.51439 0.91358 0.43709 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77554 0.29271 0.65775 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.26852 0.87829 0.66478 1.000
Cu3     Cu   0.08643 0.3615 0.70442 1.000
Cu4     Cu   0.49316 0.46228 0.63662 1.000
Cu5     Cu   0.92282 0.87138 0.68503 1.000
Cu6     Cu   0.91066 0.28829 0.5761 1.000
Cu7     Cu   0.24131 0.53865 0.47608 1.000
Cu8     Cu   0.70914 0.64099 0.49391 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48602 0.10636 0.53405 1.000
O13     O    0.3476 0.77375 0.57492 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.95237 0.37618 0.47879 1.000
O16     O    0.50472 0.92135 0.43701 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77509 0.29984 0.65579 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.26983 0.87421 0.66376 1.000
Cu3     Cu   0.08409 0.36552 0.70472 1.000
Cu4     Cu   0.49035 0.46576 0.63682 1.000
Cu5     Cu   0.92314 0.87117 0.68638 1.000
Cu6     Cu   0.90818 0.28496 0.57658 1.000
Cu7     Cu   0.23666 0.5362 0.4753 1.000
Cu8     Cu   0.70846 0.638 0.4943 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.48788 0.11 0.53429 1.000
O13     O    0.34811 0.7818 0.576 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.94091 0.37773 0.47812 1.000
O16     O    0.49517 0.92716 0.43758 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77444 0.30622 0.65445 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 6.074153507
_cell_length_b 4.295075135
_cell_length_c 19.592691884
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0.25 0.38374 1.000
Cu2     Cu   0.27125 0.87054 0.66278 1.000
Cu3     Cu   0.08188 0.36966 0.70501 1.000
Cu4     Cu   0.48767 0.46897 0.63698 1.000
Cu5     Cu   0.92296 0.87097 0.68772 1.000
Cu6     Cu   0.90583 0.28167 0.57686 1.000
Cu7     Cu   0.23218 0.53399 0.47453 1.000
Cu8     Cu   0.70751 0.6353 0.49461 1.000
Cu9     Cu   0.5 0.25 0.38374 1.000
Cu10    Cu   0.25 0.75 0.30624 1.000
Cu11    Cu   0.75 0.75 0.30624 1.000
Cu12    Cu   0.4898 0.11384 0.53446 1.000
O13     O    0.34864 0.78825 0.57699 1.000
O14     O    0 0 0.30624 1.000
O15     O    0.93068 0.37841 0.4775 1.000
O16     O    0.4858 0.93071 0.43882 1.000
O17     O    0.5 0.5 0.30624 1.000
O18     O    0.77335 0.31186 0.6539 1.000
