data_MnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   144.78
_cell_angle_beta   144.78
_cell_angle_gamma   50.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBr
_chemical_formula_sum   'Mn2 Br2'
_cell_volume   66.56
_cell_formula_units_Z   2
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  Mn2  1  0.0  0.77  0.65  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.77  0.0  0.65  1.0
  Br  Br1  1  0.0  0.0  0.3  1.0

data_MnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   5.86
_cell_angle_alpha   107.61
_cell_angle_beta   107.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBr
_chemical_formula_sum   'Mn2 Br2'
_cell_volume   66.56
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Mn  Mn1  1  0.88  0.65  0.88  1.0
  Br  Br2  1  0.3  0.3  0.3  1.0
  Br  Br3  1  0.65  0.88  0.88  1.0

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