data_[Li2V2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [6.6573]
_cell_length_b [12.1012]
_cell_length_c [6.6325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiVBr6]
_chemical_formula_sum '[Li2 V2 Br12]'
_cell_volume [490.6921]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1
  V  V1  2  0.0000  0.5000  0.5000  1
  Br  Br2  8  0.2363  0.3540  0.7387  1
  Br  Br3  4  0.2188  0.5000  0.2836  1
]