data_[Mn2Fe4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.6701]
_cell_length_b [2.9881]
_cell_length_c [6.6269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnFe2Br]
_chemical_formula_sum '[Mn2 Fe4 Br2]'
_cell_volume [151.3392]
_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  2  0.4671  0.0000  0.5734  1
  Fe  Fe1  2  0.2011  0.0000  0.7581  1
  Fe  Fe2  2  0.4275  0.5000  0.8988  1
  Br  Br3  2  0.4043  0.5000  0.2698  1
]