data_[Th4Pa4N12]
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 [Cmc2_1]
_cell_length_a [3.7607]
_cell_length_b [14.2733]
_cell_length_c [5.8757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ThPaN3]
_chemical_formula_sum '[Th4 Pa4 N12]'
_cell_volume [315.3911]
_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  0.1853  0.5275  1
  Pa  Pa1  4  0.0000  0.4437  0.4907  1
  N  N2  4  0.0000  0.0239  0.7675  1
  N  N3  4  0.0000  0.3211  0.2837  1
  N  N4  4  0.0000  0.3446  0.7614  1
]