data_[Tl12Au4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.0501]
_cell_length_b [12.8774]
_cell_length_c [8.3231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3AuBr6]
_chemical_formula_sum '[Tl12 Au4 Br24]'
_cell_volume [1613.0823]
_cell_formula_units_Z [4]
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  8  0.2269  0.1046  0.5283  1.0
  Tl  Tl1  4  0.0000  0.4034  0.5047  1.0
  Au  Au2  4  0.0000  0.1585  0.9850  1.0
  Br  Br3  8  0.1453  0.4903  0.7650  1.0
  Br  Br4  8  0.1645  0.1536  0.9849  1.0
  Br  Br5  4  0.0000  0.1415  0.6878  1.0
  Br  Br6  4  0.0000  0.1833  0.2808  1.0
]