data_MnV2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   8.29
_cell_angle_alpha   21.47
_cell_angle_beta   21.47
_cell_angle_gamma   21.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnV2Br
_chemical_formula_sum   'Mn1 V2 Br1'
_cell_volume   66.77
_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  0.0  0.0  0.35  1.0
  V  V2  1  0.0  0.0  0.08  1.0
  V  V3  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.88  1.0

data_MnV2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   3.09
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   102.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnV2Br
_chemical_formula_sum   'Mn2 V4 Br2'
_cell_volume   133.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.65  1.0
  V  V1  2  0.0  0.0  0.9  1.0
  V  V2  2  0.0  0.0  0.92  1.0
  Br  Br3  2  0.0  0.0  0.12  1.0

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