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 [Aem2]
_cell_length_a [17.2322]
_cell_length_b [21.3503]
_cell_length_c [5.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [VBr3]
_chemical_formula_sum '[V4 Br12]'
_cell_volume [2054.7805]
_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  0.4866  0.2500  0.7609  1
  Br  Br1  8  0.4352  0.1692  0.0358  1
  Br  Br2  4  0.5000  0.0000  0.2904  1
]