data_[V4C4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3505]
_cell_length_b [3.3071]
_cell_length_c [9.8954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VCBr]
_chemical_formula_sum '[V4 C4 Br4]'
_cell_volume [206.4188]
_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  0.0945  0.5000  0.8980  1
  C  C1  4  0.0916  0.0000  0.0462  1
  Br  Br2  4  0.2037  0.0000  0.7099  1
]