data_MnFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Br
_chemical_formula_sum   'Mn1 Fe2 Br1'
_cell_volume   59.36
_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  Mn3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.87  0.0  0.13  1.0
  Fe  Fe2  1  0.0  0.87  0.13  1.0
  Br  Br0  1  0.87  0.87  0.0  1.0

data_MnFe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnFe2Br
_chemical_formula_sum   'Mn2 Fe4 Br2'
_cell_volume   118.71
_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  0.0  1.0
  Fe  Fe1  4  0.43  0.43  0.13  1.0
  Br  Br2  2  0.37  0.5  0.0  1.0

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