data_[Tl6Ir2Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3019]
_cell_length_b [10.0079]
_cell_length_c [7.9905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3IrBr7]
_chemical_formula_sum '[Tl6 Ir2 Br14]'
_cell_volume [803.1781]
_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  0.4938  0.2897  0.4781  1
  Tl  Tl1  2  0.4928  0.0000  0.9455  1
  Ir  Ir2  2  0.4871  0.5000  0.9723  1
  Br  Br3  4  0.1230  0.1812  0.1951  1
  Br  Br4  4  0.3518  0.3204  0.7452  1
  Br  Br5  2  0.1438  0.0000  0.8300  1
  Br  Br6  2  0.3327  0.5000  0.1169  1
  Br  Br7  2  0.4813  0.0000  0.5483  1
]