data_[Si2Bi4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.2039]
_cell_length_b [6.2039]
_cell_length_c [11.6522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Si(BiS3)2]
_chemical_formula_sum '[Si2 Bi4 S12]'
_cell_volume [448.4780]
_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
[
  Si  Si0  2  0.0000  0.0000  0.0000  1
  Bi  Bi1  4  0.0000  0.0000  0.3308  1
  S  S2  8  0.1801  0.8199  0.1426  1
  S  S3  4  0.2382  0.7618  0.5000  1
]