data_[V4Ni2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7514]
_cell_length_b [3.5814]
_cell_length_c [18.7539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2NiBr6]
_chemical_formula_sum '[V4 Ni2 Br12]'
_cell_volume [1326.5971]
_cell_formula_units_Z [2]
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  0.1586  0.0000  0.5154  1
  Ni  Ni1  2  0.0000  0.5000  0.5000  1
  Br  Br2  4  0.0749  0.5000  0.6001  1
  Br  Br3  4  0.1061  0.5000  0.4285  1
  Br  Br4  4  0.2400  0.5000  0.5775  1
]