data_[Pa4Ti4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7877]
_cell_length_b [3.3987]
_cell_length_c [6.0759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaTiN3]
_chemical_formula_sum '[Pa4 Ti4 N12]'
_cell_volume [262.9380]
_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
[
  Pa  Pa0  4  0.1712  0.5000  0.7146  1
  Ti  Ti1  4  0.0925  0.0000  0.1563  1
  N  N2  4  0.0562  0.0000  0.8190  1
  N  N3  4  0.1658  0.0000  0.4654  1
  N  N4  4  0.1765  0.5000  0.1071  1
]