data_[Cu10Bi2S12]
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 [C2/m]
_cell_length_a [7.0786]
_cell_length_b [10.3304]
_cell_length_c [6.5536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu5BiS6]
_chemical_formula_sum '[Cu10 Bi2 S12]'
_cell_volume [434.4480]
_cell_formula_units_Z [2]
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  4  0.0000  0.1693  0.5000  1
  Cu  Cu1  4  0.0000  0.3650  0.0000  1
  Cu  Cu2  2  0.0000  0.5000  0.5000  1
  Bi  Bi3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.1492  0.3366  0.7558  1
  S  S5  4  0.1977  0.0000  0.7131  1
]