data_[Tl8V12Br40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.4765]
_cell_length_b [7.5795]
_cell_length_c [10.1780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2V3Br10]
_chemical_formula_sum '[Tl8 V12 Br40]'
_cell_volume [1755.7992]
_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  4  0.1369  0.5000  0.7278  1
  Tl  Tl1  4  0.2477  0.5000  0.3233  1
  V  V2  4  0.0000  0.2533  0.0000  1
  V  V3  4  0.0741  0.0000  0.4718  1
  V  V4  4  0.1746  0.0000  0.0266  1
  Br  Br5  8  0.1103  0.2548  0.0390  1
  Br  Br6  8  0.1397  0.2428  0.4580  1
  Br  Br7  4  0.0000  0.2267  0.5000  1
  Br  Br8  4  0.0168  0.0000  0.1867  1
  Br  Br9  4  0.0172  0.5000  0.1810  1
  Br  Br10  4  0.1317  0.0000  0.7486  1
  Br  Br11  4  0.2319  0.0000  0.2839  1
  Br  Br12  4  0.2500  0.2500  0.0000  1
]