data_[Tl10In2Br12]
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 [8.2791]
_cell_length_b [14.3300]
_cell_length_c [8.2829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl5InBr6]
_chemical_formula_sum '[Tl10 In2 Br12]'
_cell_volume [926.7506]
_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  0.0000  0.1672  0.5000  1.0
  Tl  Tl1  4  0.0000  0.3335  0.0000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  8  0.2487  0.1658  0.2490  1.0
  Br  Br5  4  0.2485  0.0000  0.7508  1.0
]