data_[Nd16Th16N16]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.2362]
_cell_length_b [9.6168]
_cell_length_c [12.2771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NdThN]
_chemical_formula_sum '[Nd16 Th16 N16]'
_cell_volume [1090.4796]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.1250  1
  Th  Th1  16  0.0000  0.0000  0.3635  1
  N  N2  16  0.0000  0.1804  0.5000  1
]