data_[Th3Pa18Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8155]
_cell_length_b [12.8155]
_cell_length_c [11.5697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Th(PaSe2)6]
_chemical_formula_sum '[Th3 Pa18 Se36]'
_cell_volume [1645.5927]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Pa  Pa1  18  0.0447  0.7750  0.6376  1
  Se  Se2  18  0.0325  0.8228  0.3861  1
  Se  Se3  18  0.0511  0.8371  0.8798  1
]