data_[Fe22Mo12C10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9478]
_cell_length_b [7.6266]
_cell_length_c [6.5356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe11Mo6C5]
_chemical_formula_sum '[Fe22 Mo12 C10]'
_cell_volume [469.8765]
_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  0.1423  0.3354  0.3736  1
  Fe  Fe1  4  0.0000  0.1647  0.5000  1
  Fe  Fe2  4  0.1360  0.0000  0.3373  1
  Fe  Fe3  4  0.2379  0.0000  0.7954  1
  Fe  Fe4  2  0.0000  0.5000  0.0000  1
  Mo  Mo5  8  0.1154  0.1986  0.9601  1
  Mo  Mo6  4  0.1192  0.5000  0.7151  1
  C  C7  8  0.1991  0.2414  0.6920  1
  C  C8  2  0.0000  0.0000  0.0000  1
]