data_[Th4Pa8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pa  1.5000  1.8000  1.0400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4688]
_cell_length_b [11.6186]
_cell_length_c [10.8453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th(PaN2)2]
_chemical_formula_sum '[Th4 Pa8 N16]'
_cell_volume [437.0964]
_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
[
  Th  Th0  4  0.0000  0.3849  0.2500  1
  Pa  Pa1  8  0.0000  0.1302  0.0713  1
  N  N2  8  0.0000  0.2231  0.6084  1
  N  N3  4  0.0000  0.0309  0.2500  1
  N  N4  4  0.0000  0.5000  0.0000  1
]