data_[Nd4Ta8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1847]
_cell_length_b [10.3223]
_cell_length_c [10.5245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd(TaN2)2]
_chemical_formula_sum '[Nd4 Ta8 N16]'
_cell_volume [345.9810]
_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  4  0.0000  0.3834  0.2500  1.0
  Ta  Ta1  8  0.0000  0.1291  0.0660  1.0
  N  N2  8  0.0000  0.2351  0.6083  1.0
  N  N3  4  0.0000  0.0674  0.2500  1.0
  N  N4  4  0.0000  0.5000  0.0000  1.0
]