data_[Tl6In2Bi4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0782]
_cell_length_b [12.2206]
_cell_length_c [7.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3In(BiS3)2]
_chemical_formula_sum '[Tl6 In2 Bi4 S12]'
_cell_volume [645.1214]
_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
[
  Tl  Tl0  4  0.0000  0.1694  0.5000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.5000  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  Bi  Bi3  4  0.0000  0.3335  0.0000  1.0
  S  S4  8  0.2247  0.1577  0.2019  1.0
  S  S5  4  0.2468  0.0000  0.7917  1.0
]