data_[Pa4Ti4N4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.4016]
_cell_length_b [7.3952]
_cell_length_c [5.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [PaTiNO]
_chemical_formula_sum '[Pa4 Ti4 N4 O4]'
_cell_volume [241.4226]
_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  0.0536  0.8537  0.0227  1
  Ti  Ti1  4  0.1133  0.3571  0.0204  1
  N  N2  4  0.0802  0.8486  0.5187  1
  O  O3  4  0.0940  0.4452  0.6406  1
]