data_[Pa8Ti4Ru4N20]
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
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2468]
_cell_length_b [12.9189]
_cell_length_c [10.2252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pa2TiRuN5]
_chemical_formula_sum '[Pa8 Ti4 Ru4 N20]'
_cell_volume [428.8885]
_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  0.1040  0.6764  1
  Pa  Pa1  4  0.0000  0.1489  0.3050  1
  Ti  Ti2  4  0.0000  0.2004  0.0100  1
  Ru  Ru3  4  0.0000  0.4684  0.4560  1
  N  N4  4  0.0000  0.0577  0.0792  1
  N  N5  4  0.0000  0.2772  0.6595  1
  N  N6  4  0.0000  0.3177  0.3726  1
  N  N7  4  0.0000  0.3644  0.9949  1
  N  N8  4  0.0000  0.4874  0.7703  1
]