data_[Tl6As2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6369]
_cell_length_b [8.4053]
_cell_length_c [13.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3AsBr6]
_chemical_formula_sum '[Tl6 As2 Br12]'
_cell_volume [722.3185]
_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  0.2884  0.5813  0.2537  1.0
  Tl  Tl1  2  0.5000  0.0000  0.5000  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.1040  0.5449  0.7233  1.0
  Br  Br4  4  0.2247  0.2287  0.5662  1.0
  Br  Br5  4  0.3367  0.6670  0.5479  1.0
]