data_[V4Br16]
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 [P2/c]
_cell_length_a [10.2212]
_cell_length_b [19.5669]
_cell_length_c [14.1263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [VBr4]
_chemical_formula_sum '[V4 Br16]'
_cell_volume [2819.7204]
_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
[
  V  V0  4  0.2501  0.4984  0.0002  1
  Br  Br1  4  0.2371  0.4478  0.8512  1
  Br  Br2  4  0.2516  0.3833  0.5184  1
  Br  Br3  4  0.2614  0.4269  0.1316  1
  Br  Br4  2  0.0000  0.5000  0.0000  1
  Br  Br5  2  0.5000  0.5000  0.0000  1
]