data_[Tl2In2Br6]
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 [P1]
_cell_length_a [4.8562]
_cell_length_b [8.7155]
_cell_length_c [10.4457]
_cell_angle_alpha [110.4811]
_cell_angle_beta [93.5381]
_cell_angle_gamma [90.7306]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlInBr3]
_chemical_formula_sum '[Tl2 In2 Br6]'
_cell_volume [413.0931]
_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  1  0.5069  0.8653  0.2375  1.0
  Tl  Tl1  1  0.9357  0.8807  0.7088  1.0
  In  In2  1  0.7208  0.3432  0.0498  1.0
  In  In3  1  0.9266  0.3775  0.6449  1.0
  Br  Br4  1  0.0286  0.9834  0.4458  1.0
  Br  Br5  1  0.4158  0.6200  0.6633  1.0
  Br  Br6  1  0.4464  0.2044  0.8143  1.0
  Br  Br7  1  0.4996  0.4860  0.2723  1.0
  Br  Br8  1  0.9698  0.0976  0.0768  1.0
  Br  Br9  1  0.9731  0.5748  0.9978  1.0
]