data_Mn2VBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.78
_cell_angle_alpha   101.57
_cell_angle_beta   101.57
_cell_angle_gamma   38.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2VBr
_chemical_formula_sum   'Mn2 V1 Br1'
_cell_volume   63.41
_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
  Mn  Mn1  1  0.5  0.0  0.64  1.0
  Mn  Mn2  1  0.24  0.0  0.04  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.87  0.0  0.34  1.0

data_Mn2VBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.64
_cell_length_c   4.78
_cell_angle_alpha   101.57
_cell_angle_beta   90.0
_cell_angle_gamma   109.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2VBr
_chemical_formula_sum   'Mn2 V1 Br1'
_cell_volume   63.41
_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
  Mn  Mn0  1  0.0  0.5  0.36  1.0
  Mn  Mn1  1  0.0  0.76  0.96  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.13  0.66  1.0

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