data_[Nd3Th3C3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7456]
_cell_length_b [3.7456]
_cell_length_c [18.1867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdThCN]
_chemical_formula_sum '[Nd3 Th3 C3 N3]'
_cell_volume [220.9631]
_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  3  0.0000  0.0000  0.5574  1
  Th  Th1  3  0.0000  0.0000  0.0580  1
  C  C2  3  0.0000  0.0000  0.3094  1
  N  N3  3  0.0000  0.0000  0.7988  1
]