data_[Bi12Te4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1277]
_cell_length_b [13.9385]
_cell_length_c [6.9301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Bi3TeS6]
_chemical_formula_sum '[Bi12 Te4 S24]'
_cell_volume [1074.8729]
_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  8  0.2007  0.1221  0.5360  1
  Bi  Bi1  4  0.0000  0.4091  0.6104  1
  Te  Te2  4  0.0000  0.1387  0.0418  1
  S  S3  8  0.1558  0.2678  0.7979  1
  S  S4  8  0.1623  0.4726  0.3163  1
  S  S5  4  0.0000  0.0205  0.7119  1
  S  S6  4  0.0000  0.2240  0.3502  1
]