data_[Tl6In8Br16]
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 [13.4124]
_cell_length_b [13.4144]
_cell_length_c [9.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3(InBr2)4]
_chemical_formula_sum '[Tl6 In8 Br16]'
_cell_volume [1206.6822]
_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  0.2500  0.2500  0.0000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.5000  1.0
  In  In2  4  0.2500  0.2500  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  In  In4  2  0.0000  0.0000  0.5000  1.0
  Br  Br5  4  0.0000  0.2234  0.0000  1.0
  Br  Br6  4  0.0000  0.2491  0.5000  1.0
  Br  Br7  4  0.2220  0.0000  0.9979  1.0
  Br  Br8  4  0.2228  0.0000  0.4476  1.0
]