data_Li2VBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VBr
_chemical_formula_sum   'Li2 V1 Br1'
_cell_volume   78.75
_cell_formula_units_Z   1
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  Li1  1  0.42  0.92  0.66  1.0
  Li  Li2  1  0.42  0.08  0.66  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.85  0.0  0.0  1.0

data_Li2VBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   111.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VBr
_chemical_formula_sum   'Li2 V1 Br1'
_cell_volume   78.75
_cell_formula_units_Z   1
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  1  0.66  0.42  0.08  1.0
  Li  Li1  1  0.66  0.42  0.92  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.85  0.0  1.0

Li Li V Br
Li Li V Br 0 1 o + o 2 3 - o o 