data_[Th4Al8Ag12]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3861]
_cell_length_b [4.2853]
_cell_length_c [7.8509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThAl2Ag3]
_chemical_formula_sum '[Th4 Al8 Ag12]'
_cell_volume [495.1166]
_cell_formula_units_Z [4]
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  4  0.1476  0.0000  0.0667  1
  Al  Al1  4  0.0201  0.5000  0.1719  1
  Al  Al2  4  0.1974  0.0000  0.6983  1
  Ag  Ag3  4  0.0386  0.0000  0.3733  1
  Ag  Ag4  4  0.1053  0.5000  0.7069  1
  Ag  Ag5  4  0.1843  0.5000  0.4457  1
]