data_[Mn5Fe5C4]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4822]
_cell_length_b [4.9995]
_cell_length_c [6.2357]
_cell_angle_alpha [97.1123]
_cell_angle_beta [111.0112]
_cell_angle_gamma [90.1043]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5Fe5C4]
_chemical_formula_sum '[Mn5 Fe5 C4]'
_cell_volume [129.2766]
_cell_formula_units_Z [1]
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  1  0.3723  0.6914  0.5683  1
  Mn  Mn1  1  0.4330  0.2513  0.0011  1
  Mn  Mn2  1  0.5677  0.7511  0.0012  1
  Mn  Mn3  1  0.6331  0.3092  0.4310  1
  Mn  Mn4  1  0.8036  0.8068  0.4323  1
  Fe  Fe5  1  0.0125  0.4198  0.1998  1
  Fe  Fe6  1  0.1827  0.9193  0.1977  1
  Fe  Fe7  1  0.2019  0.1914  0.5712  1
  Fe  Fe8  1  0.8140  0.0811  0.7981  1
  Fe  Fe9  1  0.9841  0.5802  0.8003  1
  C  C10  1  0.2021  0.9222  0.7760  1
  C  C11  1  0.4251  0.5766  0.2234  1
  C  C12  1  0.5731  0.4226  0.7773  1
  C  C13  1  0.7947  0.0771  0.2223  1
]