data_[Nd12Fe4C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.6647]
_cell_length_b [10.6260]
_cell_length_c [5.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd3FeC3]
_chemical_formula_sum '[Nd12 Fe4 C12]'
_cell_volume [491.6605]
_cell_formula_units_Z [4]
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
[
  Nd  Nd0  8  0.2084  0.3774  0.2500  1
  Nd  Nd1  4  0.0000  0.1079  0.2500  1
  Fe  Fe2  4  0.0000  0.2982  0.7500  1
  C  C3  8  0.1901  0.3663  0.7500  1
  C  C4  4  0.0000  0.1258  0.7500  1
]