data_[Tl4Bi2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7456]
_cell_length_b [8.4419]
_cell_length_c [13.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2BiI6]
_chemical_formula_sum '[Tl4 Bi2 I12]'
_cell_volume [777.7941]
_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  0.1749  0.1001  0.7310  1.0
  Bi  Bi1  2  0.5000  0.0000  0.5000  1.0
  I  I2  4  0.1229  0.1967  0.4456  1.0
  I  I3  4  0.2640  0.6839  0.4399  1.0
  I  I4  4  0.3903  0.0361  0.2529  1.0
]