data_[V4Br12]
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 [C2/m]
_cell_length_a [6.6107]
_cell_length_b [11.4458]
_cell_length_c [7.2614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VBr3]
_chemical_formula_sum '[V4 Br12]'
_cell_volume [525.4787]
_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  0.0000  0.1666  0.0000  1.0
  Br  Br1  8  0.2465  0.1860  0.7900  1.0
  Br  Br2  4  0.1947  0.0000  0.2108  1.0
]