data_[Pr4Ta8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1833]
_cell_length_b [10.3087]
_cell_length_c [10.5145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr(TaN2)2]
_chemical_formula_sum '[Pr4 Ta8 N16]'
_cell_volume [345.0434]
_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
[
  Pr  Pr0  4  0.0000  0.3834  0.7500  1
  Ta  Ta1  8  0.0000  0.1291  0.5656  1
  N  N2  8  0.0000  0.2357  0.1073  1
  N  N3  4  0.0000  0.0698  0.7500  1
  N  N4  4  0.0000  0.5000  0.0000  1
]