data_[Bi4Sb4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3763]
_cell_length_b [10.9795]
_cell_length_c [11.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi2Sb2S7]
_chemical_formula_sum '[Bi4 Sb4 S14]'
_cell_volume [969.7559]
_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
[
  Bi  Bi0  4  0.0000  0.1897  0.5000  1
  Sb  Sb1  4  0.0593  0.0000  0.2344  1
  S  S2  8  0.1969  0.1848  0.3379  1
  S  S3  4  0.1645  0.0000  0.6572  1
  S  S4  2  0.0000  0.0000  0.0000  1
]