data_LiV2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.98
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2Br
_chemical_formula_sum   'Li1 V2 Br1'
_cell_volume   66.08
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.0  0.99  0.56  1.0
  V  V3  1  0.62  0.0  0.56  1.0
  Br  Br0  1  0.62  0.99  0.0  1.0

data_LiV2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.25
_cell_length_b   3.98
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiV2Br
_chemical_formula_sum   'Li1 V2 Br1'
_cell_volume   66.08
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.56  1.0
  V  V2  1  0.62  0.0  0.56  1.0
  Br  Br3  1  0.62  0.0  -0.0  1.0

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