data_Mn2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   137.59
_cell_angle_beta   137.59
_cell_angle_gamma   61.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeBr
_chemical_formula_sum   'Mn2 Fe1 Br1'
_cell_volume   58.99
_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  Mn2  1  0.0  0.84  0.18  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.84  0.0  0.18  1.0

data_Mn2FeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   5.08
_cell_angle_alpha   111.21
_cell_angle_beta   111.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeBr
_chemical_formula_sum   'Mn2 Fe1 Br1'
_cell_volume   58.99
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.66  0.84  0.66  1.0
  Fe  Fe2  1  0.63  0.0  0.63  1.0
  Br  Br3  1  0.82  0.0  0.66  1.0

Mn Mn Fe Br