data_[Mn6Fe6]
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 [Amm2]
_cell_length_a [2.5058]
_cell_length_b [11.9885]
_cell_length_c [4.2132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MnFe]
_chemical_formula_sum '[Mn6 Fe6]'
_cell_volume [126.5647]
_cell_formula_units_Z [6]
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  0.5000  0.1531  0.6861  1.0
  Mn  Mn1  2  0.5000  0.0000  0.3566  1.0
  Fe  Fe2  4  0.0000  0.1768  0.1972  1.0
  Fe  Fe3  2  0.0000  0.0000  0.8789  1.0
]