data_[Zn4Bi4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5787]
_cell_length_b [10.5397]
_cell_length_c [6.3529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnBiS3]
_chemical_formula_sum '[Zn4 Bi4 S12]'
_cell_volume [507.4474]
_cell_formula_units_Z [4]
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
[
  Zn  Zn0  4  0.1624  0.7500  0.0647  1
  Bi  Bi1  4  0.0000  0.0000  0.5000  1
  S  S2  8  0.1415  0.5428  0.9170  1
  S  S3  4  0.0172  0.2500  0.6343  1
]