data_[Sr2Th4Al18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6940]
_cell_length_b [5.6940]
_cell_length_c [18.1444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrTh2Al9]
_chemical_formula_sum '[Sr2 Th4 Al18]'
_cell_volume [509.4666]
_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
[
  Sr  Sr0  2  0.3333  0.6667  0.7500  1
  Th  Th1  4  0.3333  0.6667  0.5359  1
  Al  Al2  12  0.1694  0.3388  0.1241  1
  Al  Al3  2  0.0000  0.0000  0.0000  1
  Al  Al4  2  0.0000  0.0000  0.2500  1
  Al  Al5  2  0.3333  0.6667  0.2500  1
]