data_[Th18Al3Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8239]
_cell_length_b [12.8239]
_cell_length_c [11.6495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Th6AlSe12]
_chemical_formula_sum '[Th18 Al3 Se36]'
_cell_volume [1659.1404]
_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  18  0.0562  0.2767  0.6493  1
  Al  Al1  3  0.0000  0.0000  0.0000  1
  Se  Se2  18  0.0377  0.2164  0.3946  1
  Se  Se3  18  0.0492  0.2012  0.8897  1
]