data_[Nd6Fe3C6N18]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1141]
_cell_length_b [5.1141]
_cell_length_c [15.3508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Fe(CN3)2]
_chemical_formula_sum '[Nd6 Fe3 C6 N18]'
_cell_volume [347.6976]
_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
[
  Nd  Nd0  6  0.0000  0.0000  0.2213  1.0
  Fe  Fe1  3  0.0000  0.0000  0.0000  1.0
  C  C2  6  0.0000  0.0000  0.4089  1.0
  N  N3  18  0.0240  0.5120  0.2530  1.0
]