data_[Tl8In4Br12]
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 [Cmcm]
_cell_length_a [17.1986]
_cell_length_b [9.8343]
_cell_length_c [6.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl2InBr3]
_chemical_formula_sum '[Tl8 In4 Br12]'
_cell_volume [1126.2564]
_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  8  0.1663  0.3322  0.7500  1.0
  In  In1  4  0.0000  0.1669  0.2500  1.0
  Br  Br2  8  0.1660  0.3313  0.2500  1.0
  Br  Br3  4  0.0000  0.1624  0.7500  1.0
]