data_[Tl4In8Br16]
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 [C2/m]
_cell_length_a [14.0854]
_cell_length_b [10.5228]
_cell_length_c [9.5103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl(InBr2)2]
_chemical_formula_sum '[Tl4 In8 Br16]'
_cell_volume [1110.4629]
_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
[
  Tl  Tl0  4  0.0758  0.0000  0.3542  1
  In  In1  4  0.2500  0.2500  0.0000  1
  In  In2  2  0.0000  0.5000  0.0000  1
  In  In3  2  0.0000  0.5000  0.5000  1
  Br  Br4  8  0.0351  0.3200  0.3267  1
  Br  Br5  4  0.2041  0.0000  0.7565  1
  Br  Br6  4  0.2426  0.5000  0.7703  1
]