data_[Pa2Ta1Ti1N6]
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
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.3162]
_cell_length_b [5.3162]
_cell_length_c [4.9254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Pa2TaTiN6]
_chemical_formula_sum '[Pa2 Ta1 Ti1 N6]'
_cell_volume [139.2044]
_cell_formula_units_Z [1]
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  2  0.0000  0.5000  0.9877  1
  Ta  Ta1  1  0.5000  0.5000  0.5763  1
  Ti  Ti2  1  0.0000  0.0000  0.5744  1
  N  N3  4  0.2490  0.2490  0.7336  1
  N  N4  1  0.0000  0.0000  0.1987  1
  N  N5  1  0.5000  0.5000  0.1877  1
]