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 [C2/m]
_cell_length_a [9.0518]
_cell_length_b [2.4569]
_cell_length_c [5.8568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2Fe]
_chemical_formula_sum '[Mn8 Fe4]'
_cell_volume [126.4448]
_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  4  0.1349  0.5000  0.5262  1.0
  Mn  Mn1  4  0.1929  0.5000  0.1406  1.0
  Fe  Fe2  4  0.0284  0.0000  0.8067  1.0
]