data_[Cu2Bi10S16]
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]
_cell_length_a [13.2965]
_cell_length_b [4.0774]
_cell_length_c [14.3788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuBi5S8]
_chemical_formula_sum '[Cu2 Bi10 S16]'
_cell_volume [708.2656]
_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  2  0.0000  0.2978  0.5000  1.0
  Bi  Bi1  4  0.1557  0.5060  0.8457  1.0
  Bi  Bi2  4  0.2153  0.4725  0.3658  1.0
  Bi  Bi3  2  0.0000  0.0087  0.0000  1.0
  S  S4  4  0.0058  0.0107  0.8049  1.0
  S  S5  4  0.1250  0.0120  0.4513  1.0
  S  S6  4  0.1433  0.4932  0.6530  1.0
  S  S7  4  0.1633  0.5119  0.0656  1.0
]