data_[Tl8Ag12Br32]
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 [Cmce]
_cell_length_a [8.4748]
_cell_length_b [16.8648]
_cell_length_c [12.0538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tl2Ag3Br8]
_chemical_formula_sum '[Tl8 Ag12 Br32]'
_cell_volume [1722.7833]
_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  0.0000  0.1281  0.3832  1
  Ag  Ag1  8  0.2500  0.1268  0.7500  1
  Ag  Ag2  4  0.0000  0.0000  0.0000  1
  Br  Br3  16  0.2325  0.1206  0.9844  1
  Br  Br4  8  0.0000  0.0062  0.7593  1
  Br  Br5  8  0.0000  0.2396  0.7459  1
]