data_[Ce16Th6Pa2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Th  1.3000  1.8000  1.0800
  Pa  1.5000  1.8000  1.0400
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.4018]
_cell_length_b [8.4018]
_cell_length_c [10.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ce8Th3Pa]
_chemical_formula_sum '[Ce16 Th6 Pa2]'
_cell_volume [742.3111]
_cell_formula_units_Z [2]
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
[
  Ce  Ce0  8  0.1225  0.1225  0.2379  1
  Ce  Ce1  8  0.2375  0.7625  0.0034  1
  Th  Th2  4  0.0000  0.5000  0.2500  1
  Th  Th3  2  0.0000  0.0000  0.5000  1
  Pa  Pa4  2  0.0000  0.0000  0.0000  1
]