
# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.1'
_cell_length_a 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0 0 1.000
Cu2     Cu   0.5 0.5 0.5 1.000

# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.2'
_cell_length_a 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.00268 0.99896 0.00069 1.000
Cu2     Cu   0.49972 0.50324 0.49757 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.00534 0.99797 0.00135 1.000
Cu2     Cu   0.49948 0.50644 0.49516 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.00794 0.99704 0.00197 1.000
Cu2     Cu   0.49928 0.50957 0.4928 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.01047 0.99622 0.00251 1.000
Cu2     Cu   0.49915 0.51259 0.49051 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.01292 0.99554 0.00296 1.000
Cu2     Cu   0.49913 0.51548 0.4883 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.01526 0.99504 0.0033 1.000
Cu2     Cu   0.49922 0.51822 0.48621 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.01747 0.99473 0.00351 1.000
Cu2     Cu   0.49946 0.52077 0.48422 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.01956 0.99464 0.00356 1.000
Cu2     Cu   0.49987 0.52313 0.48236 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.02151 0.99481 0.00344 1.000
Cu2     Cu   0.50046 0.52528 0.48064 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.02331 0.99527 0.00314 1.000
Cu2     Cu   0.50126 0.5272 0.47906 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.02498 0.99602 0.00262 1.000
Cu2     Cu   0.5023 0.52891 0.47762 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.02649 0.9971 0.00189 1.000
Cu2     Cu   0.50359 0.53038 0.47633 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.02787 0.99855 0.0009 1.000
Cu2     Cu   0.50515 0.53163 0.47518 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.02911 0.00038 0.99964 1.000
Cu2     Cu   0.50702 0.53264 0.47418 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03022 0.00262 0.99808 1.000
Cu2     Cu   0.50923 0.53342 0.47333 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0312 0.00531 0.99622 1.000
Cu2     Cu   0.51178 0.53397 0.47263 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03208 0.00846 0.99402 1.000
Cu2     Cu   0.5147 0.53429 0.47207 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03286 0.01207 0.99149 1.000
Cu2     Cu   0.51801 0.53441 0.47164 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03356 0.01614 0.98861 1.000
Cu2     Cu   0.52168 0.53433 0.47134 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0342 0.02063 0.98542 1.000
Cu2     Cu   0.52568 0.53408 0.47116 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0348 0.02547 0.98195 1.000
Cu2     Cu   0.52998 0.5337 0.47108 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03538 0.03056 0.97826 1.000
Cu2     Cu   0.53447 0.53324 0.47108 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03596 0.03577 0.97444 1.000
Cu2     Cu   0.53906 0.53274 0.47113 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03657 0.04095 0.97059 1.000
Cu2     Cu   0.54362 0.53226 0.47121 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03722 0.04598 0.96681 1.000
Cu2     Cu   0.54805 0.53187 0.47127 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03796 0.05072 0.96319 1.000
Cu2     Cu   0.55223 0.53162 0.4713 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03878 0.05506 0.9598 1.000
Cu2     Cu   0.55609 0.53154 0.47126 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.03971 0.05896 0.95669 1.000
Cu2     Cu   0.55958 0.53166 0.47114 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.04075 0.06239 0.95389 1.000
Cu2     Cu   0.56268 0.53201 0.47091 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.04192 0.06533 0.9514 1.000
Cu2     Cu   0.5654 0.5326 0.47057 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.04322 0.0678 0.94921 1.000
Cu2     Cu   0.56773 0.53344 0.47009 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.04465 0.06983 0.94733 1.000
Cu2     Cu   0.56971 0.53452 0.46948 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.04624 0.07144 0.94573 1.000
Cu2     Cu   0.57135 0.53585 0.46873 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.04796 0.07265 0.94439 1.000
Cu2     Cu   0.57269 0.53742 0.46783 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.04983 0.07351 0.94329 1.000
Cu2     Cu   0.57375 0.53924 0.46678 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.05184 0.07403 0.94242 1.000
Cu2     Cu   0.57456 0.54129 0.46558 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.054 0.07425 0.94177 1.000
Cu2     Cu   0.57514 0.54357 0.46424 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.05629 0.07419 0.9413 1.000
Cu2     Cu   0.57552 0.54605 0.46276 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0587 0.07389 0.94101 1.000
Cu2     Cu   0.57572 0.54873 0.46113 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06122 0.07337 0.94089 1.000
Cu2     Cu   0.57577 0.55159 0.45937 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06384 0.07267 0.9409 1.000
Cu2     Cu   0.57569 0.5546 0.45749 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.06654 0.07182 0.94105 1.000
Cu2     Cu   0.5755 0.55775 0.4555 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.0693 0.07085 0.94131 1.000
Cu2     Cu   0.57525 0.56098 0.45341 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07209 0.06981 0.94165 1.000
Cu2     Cu   0.57494 0.56428 0.45125 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07488 0.06872 0.94206 1.000
Cu2     Cu   0.57461 0.5676 0.44902 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.07766 0.06764 0.94253 1.000
Cu2     Cu   0.57429 0.5709 0.44676 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08038 0.06659 0.94302 1.000
Cu2     Cu   0.574 0.57417 0.44449 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08303 0.06562 0.94352 1.000
Cu2     Cu   0.57376 0.57734 0.44221 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08558 0.06475 0.944 1.000
Cu2     Cu   0.57361 0.58038 0.43996 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.08802 0.06401 0.94445 1.000
Cu2     Cu   0.57357 0.58329 0.43775 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09032 0.06345 0.94484 1.000
Cu2     Cu   0.57365 0.58601 0.43559 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09248 0.06309 0.94516 1.000
Cu2     Cu   0.57388 0.58855 0.4335 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 2.946411167
_cell_length_b 2.946411167
_cell_length_c 2.75817556
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.09449 0.06295 0.94539 1.000
Cu2     Cu   0.57427 0.59087 0.43149 1.000
