data_[Tl6Sb2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7634]
_cell_length_b [8.5867]
_cell_length_c [13.5576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3SbBr6]
_chemical_formula_sum '[Tl6 Sb2 Br12]'
_cell_volume [760.3366]
_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  0.2931  0.5818  0.2582  1.0
  Tl  Tl1  2  0.5000  0.0000  0.5000  1.0
  Sb  Sb2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0972  0.5557  0.7311  1.0
  Br  Br4  4  0.2332  0.2201  0.5742  1.0
  Br  Br5  4  0.3520  0.6696  0.5514  1.0
]