data_[Bi4As4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9996]
_cell_length_b [3.8182]
_cell_length_c [13.2029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiAsS3]
_chemical_formula_sum '[Bi4 As4 S12]'
_cell_volume [504.0955]
_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
[
  Bi  Bi0  4  0.0112  0.2500  0.3638  1.0
  As  As1  4  0.1641  0.2500  0.9332  1.0
  S  S2  4  0.0306  0.7500  0.8753  1.0
  S  S3  4  0.1562  0.2500  0.5318  1.0
  S  S4  4  0.1928  0.7500  0.2937  1.0
]