data_[Pa4Ta4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7029]
_cell_length_b [3.2957]
_cell_length_c [11.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PaTaN2]
_chemical_formula_sum '[Pa4 Ta4 N8]'
_cell_volume [208.1437]
_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
[
  Ta  Ta0  4  0.0742  0.2500  0.5999  1
  Pa  Pa1  4  0.0764  0.7500  0.8557  1
  N  N2  4  0.1640  0.7500  0.2460  1
  N  N3  4  0.2418  0.2500  0.0049  1
]