data_LaV2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   5.62
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaV2Br
_chemical_formula_sum   'La1 V2 Br1'
_cell_volume   94.4
_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
  La  La1  1  0.64  0.0  0.5  1.0
  V  V2  1  0.87  0.81  0.36  1.0
  V  V3  1  0.42  0.81  0.64  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaV2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.01
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaV2Br
_chemical_formula_sum   'La1 V2 Br1'
_cell_volume   94.4
_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
  La  La0  1  0.36  0.5  0.0  1.0
  V  V1  1  0.13  0.64  0.19  1.0
  V  V2  1  0.58  0.36  0.19  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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