data_[Pa8Ta4Ti4N20]
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 [Cmc2_1]
_cell_length_a [3.2897]
_cell_length_b [13.1816]
_cell_length_c [10.2082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pa2TaTiN5]
_chemical_formula_sum '[Pa8 Ta4 Ti4 N20]'
_cell_volume [442.6569]
_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  0.0000  0.1045  0.6828  1
  Pa  Pa1  4  0.0000  0.1457  0.2970  1
  Ta  Ta2  4  0.0000  0.2118  0.0071  1
  Ti  Ti3  4  0.0000  0.4712  0.4643  1
  N  N4  4  0.0000  0.0555  0.0671  1
  N  N5  4  0.0000  0.2788  0.6555  1
  N  N6  4  0.0000  0.3207  0.3712  1
  N  N7  4  0.0000  0.3722  0.0025  1
  N  N8  4  0.0000  0.4867  0.7765  1
]