data_[Y3Th1Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5710]
_cell_length_b [5.5710]
_cell_length_c [9.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Y3ThAl8]
_chemical_formula_sum '[Y3 Th1 Al8]'
_cell_volume [249.3792]
_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
[
  Y  Y0  1  0.0000  0.0000  0.9324  1
  Y  Y1  1  0.6667  0.3333  0.0663  1
  Y  Y2  1  0.6667  0.3333  0.4311  1
  Th  Th3  1  0.0000  0.0000  0.5666  1
  Al  Al4  3  0.1628  0.3257  0.2483  1
  Al  Al5  3  0.5034  0.4966  0.7527  1
  Al  Al6  1  0.3333  0.6667  0.0036  1
  Al  Al7  1  0.3333  0.6667  0.4970  1
]