data_[Mn36Fe3Co18]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3004]
_cell_length_b [10.3004]
_cell_length_c [7.2239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn12FeCo6]
_chemical_formula_sum '[Mn36 Fe3 Co18]'
_cell_volume [663.7591]
_cell_formula_units_Z [3]
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  18  0.0397  0.8703  0.2487  1
  Mn  Mn1  18  0.0615  0.7962  0.9472  1
  Fe  Fe2  3  0.0000  0.0000  0.0000  1
  Co  Co3  18  0.0277  0.7943  0.5557  1
]