data_[Tl12Ag4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.8629]
_cell_length_b [16.0489]
_cell_length_c [7.6305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3AgBr6]
_chemical_formula_sum '[Tl12 Ag4 Br24]'
_cell_volume [1452.7360]
_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  0.2006  0.1200  0.4541  1.0
  Tl  Tl1  4  0.0000  0.3868  0.4169  1.0
  Ag  Ag2  4  0.0000  0.1683  0.0180  1.0
  Br  Br3  8  0.1816  0.2511  0.1742  1.0
  Br  Br4  8  0.1827  0.4927  0.6785  1.0
  Br  Br5  4  0.0000  0.0459  0.2613  1.0
  Br  Br6  4  0.0000  0.1927  0.6757  1.0
]