
# CIF file generated by ioChem-BD, see http://www.iochem-bd.org
data_I
_chemical_name_common 'calculation.position.1'
_cell_length_a 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0 0 0.5 1.000
Cu2     Cu   0.66667 0.33333 0.75 1.000
Cu3     Cu   0 0 0 1.000
Cu4     Cu   0.33333 0.66667 0.25 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.99642 0.99842 0.50111 1.000
Cu2     Cu   0.66352 0.32678 0.74991 1.000
Cu3     Cu   0.00215 0.00014 0.00074 1.000
Cu4     Cu   0.33107 0.66314 0.24826 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.99284 0.99683 0.50221 1.000
Cu2     Cu   0.66038 0.32025 0.74982 1.000
Cu3     Cu   0.00429 0.00026 0.00146 1.000
Cu4     Cu   0.32881 0.65962 0.24654 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.98926 0.99523 0.50328 1.000
Cu2     Cu   0.65724 0.31373 0.74976 1.000
Cu3     Cu   0.00642 0.00038 0.00216 1.000
Cu4     Cu   0.32656 0.6561 0.24487 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.98568 0.99362 0.50429 1.000
Cu2     Cu   0.65411 0.30723 0.74972 1.000
Cu3     Cu   0.00852 0.00046 0.00281 1.000
Cu4     Cu   0.32431 0.6526 0.24327 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.9821 0.99198 0.50524 1.000
Cu2     Cu   0.651 0.30076 0.74971 1.000
Cu3     Cu   0.01059 0.00052 0.00339 1.000
Cu4     Cu   0.32207 0.6491 0.24176 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.97852 0.99031 0.50612 1.000
Cu2     Cu   0.64788 0.29431 0.74974 1.000
Cu3     Cu   0.01263 0.00052 0.00391 1.000
Cu4     Cu   0.31985 0.64562 0.24036 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.97493 0.9886 0.50692 1.000
Cu2     Cu   0.64476 0.28787 0.74982 1.000
Cu3     Cu   0.01462 0.00047 0.00432 1.000
Cu4     Cu   0.31765 0.64215 0.23909 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.97131 0.98683 0.50763 1.000
Cu2     Cu   0.64164 0.28144 0.74995 1.000
Cu3     Cu   0.01656 0.00036 0.00464 1.000
Cu4     Cu   0.31546 0.63869 0.23796 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.96767 0.985 0.50824 1.000
Cu2     Cu   0.6385 0.27499 0.75014 1.000
Cu3     Cu   0.01845 0.00017 0.00484 1.000
Cu4     Cu   0.31329 0.63524 0.23699 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.96399 0.98309 0.50874 1.000
Cu2     Cu   0.63532 0.2685 0.75039 1.000
Cu3     Cu   0.02027 0.99989 0.00492 1.000
Cu4     Cu   0.31113 0.63177 0.23618 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.96024 0.98107 0.50915 1.000
Cu2     Cu   0.63209 0.26195 0.75071 1.000
Cu3     Cu   0.02203 0.99949 0.00486 1.000
Cu4     Cu   0.30898 0.6283 0.23556 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.95642 0.97895 0.50944 1.000
Cu2     Cu   0.62879 0.25531 0.75109 1.000
Cu3     Cu   0.02372 0.99898 0.00465 1.000
Cu4     Cu   0.30683 0.62479 0.23512 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.95249 0.97669 0.50961 1.000
Cu2     Cu   0.62542 0.24855 0.75154 1.000
Cu3     Cu   0.02533 0.99832 0.0043 1.000
Cu4     Cu   0.30468 0.62124 0.23488 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.94846 0.97429 0.50967 1.000
Cu2     Cu   0.62195 0.24164 0.75205 1.000
Cu3     Cu   0.02686 0.99751 0.0038 1.000
Cu4     Cu   0.30252 0.61765 0.23484 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.94429 0.97171 0.50961 1.000
Cu2     Cu   0.61835 0.23455 0.75263 1.000
Cu3     Cu   0.02831 0.99652 0.00316 1.000
Cu4     Cu   0.30034 0.61398 0.235 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.93997 0.96894 0.50943 1.000
Cu2     Cu   0.61464 0.22725 0.75327 1.000
Cu3     Cu   0.02966 0.99534 0.00236 1.000
Cu4     Cu   0.29814 0.61023 0.23538 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.93548 0.96596 0.50911 1.000
Cu2     Cu   0.61077 0.21973 0.75396 1.000
Cu3     Cu   0.0309 0.99394 0.00144 1.000
Cu4     Cu   0.29591 0.60638 0.23596 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.93081 0.96275 0.50868 1.000
Cu2     Cu   0.60677 0.21195 0.75469 1.000
Cu3     Cu   0.03202 0.9923 0.00039 1.000
Cu4     Cu   0.29364 0.60243 0.23676 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.92595 0.9593 0.50811 1.000
Cu2     Cu   0.60261 0.20392 0.75545 1.000
Cu3     Cu   0.03302 0.99041 0.99924 1.000
Cu4     Cu   0.29131 0.59835 0.23776 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.9209 0.95559 0.50743 1.000
Cu2     Cu   0.59832 0.19565 0.75621 1.000
Cu3     Cu   0.03387 0.98826 0.99801 1.000
Cu4     Cu   0.28894 0.59415 0.23896 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.91568 0.95165 0.50662 1.000
Cu2     Cu   0.5939 0.18714 0.75696 1.000
Cu3     Cu   0.03455 0.98583 0.99674 1.000
Cu4     Cu   0.28651 0.58984 0.24034 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.91031 0.94746 0.50571 1.000
Cu2     Cu   0.5894 0.17844 0.75766 1.000
Cu3     Cu   0.03503 0.98311 0.99546 1.000
Cu4     Cu   0.28403 0.58541 0.24188 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.9048 0.94304 0.50471 1.000
Cu2     Cu   0.58484 0.16961 0.75829 1.000
Cu3     Cu   0.0353 0.98012 0.99421 1.000
Cu4     Cu   0.28149 0.58089 0.24355 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.89923 0.93844 0.50362 1.000
Cu2     Cu   0.58029 0.1607 0.75882 1.000
Cu3     Cu   0.03534 0.97686 0.99304 1.000
Cu4     Cu   0.27892 0.57631 0.24533 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.89362 0.93366 0.50249 1.000
Cu2     Cu   0.57578 0.1518 0.75922 1.000
Cu3     Cu   0.03511 0.97334 0.99199 1.000
Cu4     Cu   0.27632 0.57168 0.24718 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.88803 0.92876 0.50132 1.000
Cu2     Cu   0.57138 0.14299 0.75946 1.000
Cu3     Cu   0.03461 0.96959 0.99109 1.000
Cu4     Cu   0.27371 0.56706 0.24906 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.88251 0.92377 0.50015 1.000
Cu2     Cu   0.56713 0.13432 0.75951 1.000
Cu3     Cu   0.03383 0.96563 0.99038 1.000
Cu4     Cu   0.27108 0.56246 0.25094 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.87711 0.91873 0.49901 1.000
Cu2     Cu   0.56306 0.12588 0.75938 1.000
Cu3     Cu   0.03277 0.9615 0.98988 1.000
Cu4     Cu   0.26845 0.55791 0.25277 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.87187 0.91368 0.49791 1.000
Cu2     Cu   0.55922 0.11771 0.75905 1.000
Cu3     Cu   0.03143 0.95722 0.98961 1.000
Cu4     Cu   0.26581 0.55343 0.25453 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.86684 0.90863 0.49688 1.000
Cu2     Cu   0.55561 0.10985 0.75853 1.000
Cu3     Cu   0.02983 0.95282 0.98956 1.000
Cu4     Cu   0.26319 0.54906 0.25618 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.86203 0.90363 0.49595 1.000
Cu2     Cu   0.55225 0.10233 0.75782 1.000
Cu3     Cu   0.02798 0.94832 0.98975 1.000
Cu4     Cu   0.26057 0.54479 0.25769 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.85748 0.89867 0.49513 1.000
Cu2     Cu   0.54913 0.09515 0.75693 1.000
Cu3     Cu   0.02589 0.94375 0.99015 1.000
Cu4     Cu   0.25796 0.54064 0.25904 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.85319 0.89377 0.49444 1.000
Cu2     Cu   0.54624 0.08832 0.7559 1.000
Cu3     Cu   0.0236 0.93913 0.99075 1.000
Cu4     Cu   0.25533 0.53661 0.26021 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.84918 0.88894 0.49389 1.000
Cu2     Cu   0.54356 0.08184 0.75473 1.000
Cu3     Cu   0.02111 0.93448 0.99154 1.000
Cu4     Cu   0.25269 0.53269 0.26119 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.84546 0.88417 0.49349 1.000
Cu2     Cu   0.54106 0.07569 0.75346 1.000
Cu3     Cu   0.01846 0.92981 0.99248 1.000
Cu4     Cu   0.25004 0.52888 0.26197 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.84202 0.87947 0.49323 1.000
Cu2     Cu   0.53874 0.06987 0.75212 1.000
Cu3     Cu   0.01568 0.92513 0.99356 1.000
Cu4     Cu   0.24736 0.5252 0.26254 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.83888 0.87482 0.49312 1.000
Cu2     Cu   0.53655 0.06436 0.75073 1.000
Cu3     Cu   0.01278 0.92045 0.99475 1.000
Cu4     Cu   0.24464 0.52161 0.2629 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.83604 0.87024 0.49315 1.000
Cu2     Cu   0.53448 0.05914 0.74931 1.000
Cu3     Cu   0.00978 0.91577 0.99603 1.000
Cu4     Cu   0.2419 0.51813 0.26305 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.83349 0.86571 0.49331 1.000
Cu2     Cu   0.53249 0.0542 0.7479 1.000
Cu3     Cu   0.00669 0.91112 0.99737 1.000
Cu4     Cu   0.23911 0.51473 0.26299 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.83124 0.86123 0.4936 1.000
Cu2     Cu   0.53056 0.04952 0.74651 1.000
Cu3     Cu   0.00353 0.90649 0.99876 1.000
Cu4     Cu   0.23629 0.51143 0.26275 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82927 0.85678 0.49399 1.000
Cu2     Cu   0.52867 0.04509 0.74517 1.000
Cu3     Cu   0.00029 0.90187 0.00017 1.000
Cu4     Cu   0.23344 0.5082 0.26232 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82759 0.85236 0.49446 1.000
Cu2     Cu   0.5268 0.0409 0.7439 1.000
Cu3     Cu   0.99701 0.89728 0.00159 1.000
Cu4     Cu   0.23056 0.50505 0.26173 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82619 0.84795 0.495 1.000
Cu2     Cu   0.52494 0.03694 0.74272 1.000
Cu3     Cu   0.99367 0.89272 0.003 1.000
Cu4     Cu   0.22765 0.50197 0.261 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82504 0.84354 0.49559 1.000
Cu2     Cu   0.52306 0.0332 0.74165 1.000
Cu3     Cu   0.99028 0.88818 0.00438 1.000
Cu4     Cu   0.22473 0.49896 0.26014 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82416 0.83912 0.4962 1.000
Cu2     Cu   0.52116 0.02968 0.7407 1.000
Cu3     Cu   0.98684 0.88366 0.00572 1.000
Cu4     Cu   0.2218 0.49602 0.25917 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82353 0.83467 0.49681 1.000
Cu2     Cu   0.51921 0.02636 0.73988 1.000
Cu3     Cu   0.98335 0.87915 0.00701 1.000
Cu4     Cu   0.21886 0.49314 0.25813 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82313 0.83019 0.4974 1.000
Cu2     Cu   0.51722 0.02324 0.73921 1.000
Cu3     Cu   0.9798 0.87466 0.00823 1.000
Cu4     Cu   0.21593 0.49032 0.25702 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 2.554086829001217
_cell_length_b 2.554086797421694
_cell_length_c 8.419786455
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1     Cu   0.82296 0.82566 0.49795 1.000
Cu2     Cu   0.51517 0.02032 0.73869 1.000
Cu3     Cu   0.97619 0.87016 0.00937 1.000
Cu4     Cu   0.21301 0.48754 0.25588 1.000
