data_[Pa3Nb3C3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2490]
_cell_length_b [3.2490]
_cell_length_c [17.5415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PaNbCN]
_chemical_formula_sum '[Pa3 Nb3 C3 N3]'
_cell_volume [160.3627]
_cell_formula_units_Z [3]
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
[
  Pa  Pa0  3  0.0000  0.0000  0.6598  1
  Nb  Nb1  3  0.0000  0.0000  0.8345  1
  C  C2  3  0.0000  0.0000  0.2380  1
  N  N3  3  0.0000  0.0000  0.4221  1
]