data_[Tl4In2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3936]
_cell_length_b [7.8575]
_cell_length_c [12.8395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2InBr6]
_chemical_formula_sum '[Tl4 In2 Br12]'
_cell_volume [640.3434]
_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  0.1780  0.5908  0.2203  1.0
  In  In1  2  0.5000  0.0000  0.5000  1.0
  Br  Br2  4  0.1565  0.6896  0.9520  1.0
  Br  Br3  4  0.2620  0.2102  0.9237  1.0
  Br  Br4  4  0.4199  0.5623  0.7703  1.0
]