data_[Th1Pa1B2O8]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0343]
_cell_length_b [5.0343]
_cell_length_c [7.0294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ThPa(BO4)2]
_chemical_formula_sum '[Th1 Pa1 B2 O8]'
_cell_volume [154.2880]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  1  0.0000  0.0000  0.0000  1
  B  B2  2  0.3333  0.6667  0.7096  1
  O  O3  6  0.1744  0.3489  0.7809  1
  O  O4  2  0.3333  0.6667  0.5029  1
]