data_[Fe12C10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9217]
_cell_length_b [7.4942]
_cell_length_c [5.2831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe6C5]
_chemical_formula_sum '[Fe12 C10]'
_cell_volume [209.6017]
_cell_formula_units_Z [2]
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
[
  Fe  Fe0  8  0.1547  0.2895  0.7508  1
  Fe  Fe1  4  0.1648  0.5000  0.2641  1
  C  C2  4  0.0000  0.0995  0.5000  1
  C  C3  4  0.0000  0.2986  0.0000  1
  C  C4  2  0.0000  0.5000  0.5000  1
]