data_[Cu6Bi1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7999]
_cell_length_b [3.9030]
_cell_length_c [19.0907]
_cell_angle_alpha [91.8888]
_cell_angle_beta [90.3850]
_cell_angle_gamma [117.4956]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu6BiS6]
_chemical_formula_sum '[Cu6 Bi1 S6]'
_cell_volume [250.9381]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cu  Cu0  1  0.1235  0.5665  0.9473  1.0
  Cu  Cu1  1  0.3092  0.6166  0.2017  1.0
  Cu  Cu2  1  0.5594  0.0972  0.0579  1.0
  Cu  Cu3  1  0.6141  0.2387  0.5418  1.0
  Cu  Cu4  1  0.6278  0.2605  0.2927  1.0
  Cu  Cu5  1  0.8722  0.7434  0.3997  1.0
  Bi  Bi6  1  0.9940  0.9969  0.7498  1.0
  S  S7  1  0.0255  0.0331  0.0007  1.0
  S  S8  1  0.3233  0.6474  0.3325  1.0
  S  S9  1  0.3303  0.6566  0.8380  1.0
  S  S10  1  0.6340  0.3153  0.6639  1.0
  S  S11  1  0.6430  0.2728  0.1708  1.0
  S  S12  1  0.9443  0.8887  0.5116  1.0
]