data_[Nd8Th2N8]
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 [I4/m]
_cell_length_a [8.1861]
_cell_length_b [8.1861]
_cell_length_c [5.1827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Nd4ThN4]
_chemical_formula_sum '[Nd8 Th2 N8]'
_cell_volume [347.3064]
_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
[
  Nd  Nd0  8  0.1070  0.6880  0.5000  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  N  N2  8  0.0916  0.7123  0.0000  1
]