data_[Nb4V8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3875]
_cell_length_b [13.3166]
_cell_length_c [5.8282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb(VBr3)2]
_chemical_formula_sum '[Nb4 V8 Br24]'
_cell_volume [906.6654]
_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
[
  Nb  Nb0  4  0.0000  0.0555  0.7500  1
  V  V1  8  0.1218  0.4007  0.6316  1
  Br  Br2  8  0.1017  0.4044  0.0805  1
  Br  Br3  8  0.1252  0.2094  0.6530  1
  Br  Br4  8  0.1490  0.0773  0.1924  1
]