data_[Tl4As2Br12]
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 [C2/m]
_cell_length_a [12.8387]
_cell_length_b [7.4137]
_cell_length_c [7.4867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2AsBr6]
_chemical_formula_sum '[Tl4 As2 Br12]'
_cell_volume [585.6666]
_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  0.2462  0.5000  0.2398  1.0
  As  As1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0214  0.2466  0.7786  1.0
  Br  Br3  4  0.2431  0.0000  0.2790  1.0
]