data_Mn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   7.87
_cell_angle_alpha   20.35
_cell_angle_beta   20.35
_cell_angle_gamma   20.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Br
_chemical_formula_sum   'Mn3 Br1'
_cell_volume   51.54
_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  0.21  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.9  1.0
  Br  Br0  1  0.0  0.0  0.55  1.0

data_Mn3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   2.78
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   101.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn3Br
_chemical_formula_sum   'Mn6 Br2'
_cell_volume   103.08
_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  0.79  1.0
  Mn  Mn1  2  -0.0  0.0  0.1  1.0
  Mn  Mn2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  -0.0  0.0  0.45  1.0

Mn Mn Mn Br