data_[V3Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.2853]
_cell_length_b [6.2853]
_cell_length_c [19.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [VBr2]
_chemical_formula_sum '[V3 Br6]'
_cell_volume [660.7533]
_cell_formula_units_Z [3]
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
[
  V  V0  3  0.0000  0.2270  0.5131  1
  Br  Br1  3  0.0000  0.3296  0.3996  1
  Br  Br2  2  0.3333  0.6667  0.5695  1
  Br  Br3  1  0.0000  0.0000  0.6229  1
]