data_[Mn8Fe4]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0380]
_cell_length_b [2.4662]
_cell_length_c [5.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn2Fe]
_chemical_formula_sum '[Mn8 Fe4]'
_cell_volume [126.6426]
_cell_formula_units_Z [4]
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  0.0579  0.0000  0.6114  1.0
  Mn  Mn1  2  0.2207  0.5000  0.9472  1.0
  Mn  Mn2  2  0.3326  0.0000  0.6644  1.0
  Mn  Mn3  2  0.3897  0.0000  0.2778  1.0
  Fe  Fe4  2  0.0004  0.0000  0.9996  1.0
  Fe  Fe5  2  0.1654  0.5000  0.3328  1.0
]