
# 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   0.99994 0.99591 0.49998 1.000
Cu2     Cu   0.66517 0.33597 0.74914 1.000
Cu3     Cu   0.00308 0.00858 0.00106 1.000
Cu4     Cu   0.33039 0.66236 0.25167 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   0.99987 0.99182 0.49997 1.000
Cu2     Cu   0.66367 0.33862 0.74829 1.000
Cu3     Cu   0.00615 0.01715 0.00211 1.000
Cu4     Cu   0.32745 0.65805 0.25333 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   0.99981 0.98775 0.49996 1.000
Cu2     Cu   0.66218 0.34126 0.74747 1.000
Cu3     Cu   0.0092 0.02569 0.00315 1.000
Cu4     Cu   0.32453 0.65377 0.25497 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   0.99973 0.98369 0.49997 1.000
Cu2     Cu   0.66069 0.34389 0.74668 1.000
Cu3     Cu   0.01224 0.03419 0.00418 1.000
Cu4     Cu   0.32163 0.64952 0.25658 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   0.99964 0.97966 0.5 1.000
Cu2     Cu   0.65922 0.3465 0.74595 1.000
Cu3     Cu   0.01524 0.04263 0.00518 1.000
Cu4     Cu   0.31876 0.64531 0.25814 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   0.99954 0.97567 0.50005 1.000
Cu2     Cu   0.65775 0.34909 0.74527 1.000
Cu3     Cu   0.01821 0.05102 0.00615 1.000
Cu4     Cu   0.31593 0.64115 0.25965 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   0.99943 0.9717 0.50013 1.000
Cu2     Cu   0.65629 0.35167 0.74466 1.000
Cu3     Cu   0.02114 0.05934 0.0071 1.000
Cu4     Cu   0.31314 0.63704 0.2611 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   0.99929 0.96778 0.50024 1.000
Cu2     Cu   0.65484 0.35422 0.74413 1.000
Cu3     Cu   0.02404 0.0676 0.00801 1.000
Cu4     Cu   0.31041 0.633 0.26248 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   0.99913 0.96391 0.5004 1.000
Cu2     Cu   0.65339 0.35674 0.74368 1.000
Cu3     Cu   0.02688 0.0758 0.00888 1.000
Cu4     Cu   0.30773 0.62902 0.26378 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   0.99894 0.96007 0.50059 1.000
Cu2     Cu   0.65194 0.35923 0.74333 1.000
Cu3     Cu   0.02969 0.08395 0.00972 1.000
Cu4     Cu   0.30511 0.62509 0.265 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   0.99873 0.95629 0.50084 1.000
Cu2     Cu   0.65048 0.36169 0.74308 1.000
Cu3     Cu   0.03245 0.09206 0.01051 1.000
Cu4     Cu   0.30255 0.62123 0.26614 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   0.99848 0.95255 0.50113 1.000
Cu2     Cu   0.649 0.36412 0.74294 1.000
Cu3     Cu   0.03517 0.10015 0.01127 1.000
Cu4     Cu   0.30005 0.61743 0.26719 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   0.99821 0.94885 0.50148 1.000
Cu2     Cu   0.64751 0.36651 0.74292 1.000
Cu3     Cu   0.03785 0.10823 0.01197 1.000
Cu4     Cu   0.29762 0.61369 0.26815 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   0.9979 0.94519 0.50189 1.000
Cu2     Cu   0.64597 0.36887 0.74303 1.000
Cu3     Cu   0.0405 0.11633 0.01263 1.000
Cu4     Cu   0.29526 0.61 0.26902 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   0.99757 0.94157 0.50236 1.000
Cu2     Cu   0.64439 0.37121 0.74327 1.000
Cu3     Cu   0.04312 0.12446 0.01323 1.000
Cu4     Cu   0.29297 0.60637 0.2698 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   0.99719 0.93798 0.5029 1.000
Cu2     Cu   0.64276 0.3735 0.74366 1.000
Cu3     Cu   0.0457 0.13265 0.01377 1.000
Cu4     Cu   0.29075 0.60278 0.2705 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   0.99678 0.93441 0.50351 1.000
Cu2     Cu   0.64105 0.37577 0.7442 1.000
Cu3     Cu   0.04826 0.14093 0.01426 1.000
Cu4     Cu   0.28861 0.59924 0.27111 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   0.99633 0.93087 0.50418 1.000
Cu2     Cu   0.63926 0.37801 0.74491 1.000
Cu3     Cu   0.0508 0.14932 0.01469 1.000
Cu4     Cu   0.28654 0.59573 0.27164 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   0.99584 0.92734 0.50494 1.000
Cu2     Cu   0.63738 0.38023 0.74579 1.000
Cu3     Cu   0.05331 0.15785 0.01504 1.000
Cu4     Cu   0.28455 0.59226 0.2721 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   0.99532 0.92382 0.50576 1.000
Cu2     Cu   0.63537 0.3824 0.74686 1.000
Cu3     Cu   0.05579 0.16654 0.01532 1.000
Cu4     Cu   0.28265 0.58884 0.27249 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   0.99476 0.92029 0.50667 1.000
Cu2     Cu   0.63324 0.38457 0.74813 1.000
Cu3     Cu   0.05825 0.17542 0.01551 1.000
Cu4     Cu   0.28083 0.58545 0.27282 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   0.99417 0.91678 0.50765 1.000
Cu2     Cu   0.63097 0.3867 0.74961 1.000
Cu3     Cu   0.06067 0.18451 0.01562 1.000
Cu4     Cu   0.27912 0.58211 0.27309 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   0.99354 0.91325 0.50872 1.000
Cu2     Cu   0.62855 0.38882 0.75131 1.000
Cu3     Cu   0.06304 0.19382 0.01563 1.000
Cu4     Cu   0.27751 0.57881 0.27333 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   0.99288 0.90972 0.50986 1.000
Cu2     Cu   0.62597 0.39092 0.75323 1.000
Cu3     Cu   0.06536 0.20335 0.01554 1.000
Cu4     Cu   0.27602 0.57557 0.27354 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   0.99221 0.90621 0.51108 1.000
Cu2     Cu   0.62322 0.39299 0.75536 1.000
Cu3     Cu   0.0676 0.21309 0.01534 1.000
Cu4     Cu   0.27466 0.5724 0.27373 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   0.99151 0.9027 0.51238 1.000
Cu2     Cu   0.62031 0.39505 0.75771 1.000
Cu3     Cu   0.06975 0.22303 0.01503 1.000
Cu4     Cu   0.27344 0.5693 0.27392 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   0.99081 0.89922 0.51375 1.000
Cu2     Cu   0.61724 0.39709 0.76025 1.000
Cu3     Cu   0.07177 0.23313 0.01462 1.000
Cu4     Cu   0.27239 0.5663 0.27411 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   0.99009 0.89577 0.51518 1.000
Cu2     Cu   0.61403 0.39911 0.76296 1.000
Cu3     Cu   0.07364 0.24335 0.01411 1.000
Cu4     Cu   0.2715 0.56342 0.27433 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   0.98939 0.89239 0.51667 1.000
Cu2     Cu   0.61072 0.40111 0.76581 1.000
Cu3     Cu   0.07532 0.25361 0.01352 1.000
Cu4     Cu   0.2708 0.56067 0.27458 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   0.9887 0.88909 0.5182 1.000
Cu2     Cu   0.60731 0.40307 0.76875 1.000
Cu3     Cu   0.07678 0.26383 0.01287 1.000
Cu4     Cu   0.2703 0.55808 0.27488 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   0.98804 0.88589 0.51976 1.000
Cu2     Cu   0.60388 0.40501 0.77172 1.000
Cu3     Cu   0.07798 0.27393 0.01218 1.000
Cu4     Cu   0.27 0.55565 0.27523 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   0.98741 0.88283 0.52133 1.000
Cu2     Cu   0.60045 0.40693 0.77466 1.000
Cu3     Cu   0.07889 0.28381 0.01151 1.000
Cu4     Cu   0.26991 0.55342 0.27563 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   0.98682 0.87992 0.52291 1.000
Cu2     Cu   0.59709 0.40881 0.77751 1.000
Cu3     Cu   0.07948 0.29341 0.01087 1.000
Cu4     Cu   0.27002 0.55137 0.2761 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   0.98629 0.87717 0.52447 1.000
Cu2     Cu   0.59383 0.41066 0.78021 1.000
Cu3     Cu   0.07972 0.30265 0.01032 1.000
Cu4     Cu   0.27034 0.54952 0.27663 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   0.98581 0.8746 0.52601 1.000
Cu2     Cu   0.59071 0.41249 0.78271 1.000
Cu3     Cu   0.0796 0.31148 0.00991 1.000
Cu4     Cu   0.27085 0.54787 0.27721 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   0.98539 0.8722 0.52753 1.000
Cu2     Cu   0.58777 0.4143 0.78495 1.000
Cu3     Cu   0.07909 0.31987 0.00966 1.000
Cu4     Cu   0.27156 0.54642 0.27786 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   0.98503 0.86999 0.52901 1.000
Cu2     Cu   0.58503 0.41608 0.78689 1.000
Cu3     Cu   0.0782 0.32781 0.00961 1.000
Cu4     Cu   0.27245 0.54514 0.27856 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   0.98474 0.86796 0.53044 1.000
Cu2     Cu   0.58248 0.41784 0.78852 1.000
Cu3     Cu   0.07692 0.33531 0.0098 1.000
Cu4     Cu   0.27351 0.54404 0.27933 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   0.98451 0.8661 0.53184 1.000
Cu2     Cu   0.58013 0.41959 0.78981 1.000
Cu3     Cu   0.07525 0.34239 0.01023 1.000
Cu4     Cu   0.27475 0.5431 0.28015 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   0.98435 0.86441 0.53319 1.000
Cu2     Cu   0.57797 0.42133 0.79076 1.000
Cu3     Cu   0.07321 0.34907 0.01092 1.000
Cu4     Cu   0.27616 0.5423 0.28103 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   0.98427 0.86289 0.5345 1.000
Cu2     Cu   0.57596 0.42303 0.79138 1.000
Cu3     Cu   0.0708 0.35539 0.01187 1.000
Cu4     Cu   0.27774 0.54165 0.28198 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   0.98427 0.86153 0.53577 1.000
Cu2     Cu   0.57409 0.4247 0.79168 1.000
Cu3     Cu   0.06804 0.36138 0.01307 1.000
Cu4     Cu   0.27949 0.54113 0.28299 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   0.98435 0.86033 0.53698 1.000
Cu2     Cu   0.5723 0.42633 0.79169 1.000
Cu3     Cu   0.06495 0.36708 0.01452 1.000
Cu4     Cu   0.28144 0.54073 0.28407 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   0.98452 0.85929 0.53814 1.000
Cu2     Cu   0.57056 0.42792 0.79143 1.000
Cu3     Cu   0.06155 0.37251 0.01618 1.000
Cu4     Cu   0.28357 0.54045 0.28523 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   0.9848 0.85842 0.53924 1.000
Cu2     Cu   0.56883 0.42943 0.79094 1.000
Cu3     Cu   0.05785 0.37769 0.01804 1.000
Cu4     Cu   0.2859 0.54028 0.28647 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   0.98518 0.85772 0.54027 1.000
Cu2     Cu   0.56707 0.43086 0.79027 1.000
Cu3     Cu   0.05388 0.38266 0.02006 1.000
Cu4     Cu   0.28843 0.54023 0.28779 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   0.98568 0.85721 0.54122 1.000
Cu2     Cu   0.56525 0.43219 0.78944 1.000
Cu3     Cu   0.04966 0.38741 0.02221 1.000
Cu4     Cu   0.29117 0.54028 0.28918 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   0.9863 0.85688 0.54208 1.000
Cu2     Cu   0.56332 0.4334 0.78851 1.000
Cu3     Cu   0.04522 0.39196 0.02445 1.000
Cu4     Cu   0.29413 0.54044 0.29066 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 2.554086829001217
_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   0.98706 0.85674 0.54285 1.000
Cu2     Cu   0.56126 0.43447 0.78753 1.000
Cu3     Cu   0.04058 0.39631 0.02673 1.000
Cu4     Cu   0.2973 0.5407 0.29222 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 2.554086829001217
_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   0.98796 0.85681 0.5435 1.000
Cu2     Cu   0.55906 0.43539 0.78654 1.000
Cu3     Cu   0.03574 0.40047 0.02903 1.000
Cu4     Cu   0.30067 0.54105 0.29384 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 2.554086829001217
_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   0.98902 0.85708 0.54405 1.000
Cu2     Cu   0.55669 0.43614 0.78558 1.000
Cu3     Cu   0.03075 0.40444 0.03132 1.000
Cu4     Cu   0.30426 0.54149 0.29552 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 2.554086829001217
_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   0.99023 0.85755 0.54447 1.000
Cu2     Cu   0.55416 0.43672 0.78468 1.000
Cu3     Cu   0.02561 0.40823 0.03356 1.000
Cu4     Cu   0.30803 0.54201 0.29725 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 2.554086829001217
_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   0.99161 0.85823 0.54476 1.000
Cu2     Cu   0.55144 0.43711 0.78389 1.000
Cu3     Cu   0.02034 0.41183 0.03574 1.000
Cu4     Cu   0.312 0.54261 0.29901 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 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   0.99314 0.85911 0.54494 1.000
Cu2     Cu   0.54854 0.43733 0.78322 1.000
Cu3     Cu   0.01497 0.41524 0.03783 1.000
Cu4     Cu   0.31615 0.54327 0.30079 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 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   0.99483 0.86017 0.54499 1.000
Cu2     Cu   0.54546 0.43737 0.7827 1.000
Cu3     Cu   0.0095 0.41848 0.03983 1.000
Cu4     Cu   0.32047 0.544 0.30257 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 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   0.99667 0.86141 0.54494 1.000
Cu2     Cu   0.54221 0.43724 0.78233 1.000
Cu3     Cu   0.00395 0.42156 0.04172 1.000
Cu4     Cu   0.32494 0.54478 0.30434 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 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   0.99865 0.86282 0.5448 1.000
Cu2     Cu   0.53879 0.43694 0.78213 1.000
Cu3     Cu   0.99833 0.42446 0.0435 1.000
Cu4     Cu   0.32956 0.5456 0.30608 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 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   0.00077 0.86438 0.54458 1.000
Cu2     Cu   0.53522 0.4365 0.7821 1.000
Cu3     Cu   0.99265 0.42722 0.04517 1.000
Cu4     Cu   0.33431 0.54646 0.30775 1.000
