data_[Th2Sn12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0557]
_cell_length_b [10.7305]
_cell_length_c [7.2612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Th(Sn3Au2)2]
_chemical_formula_sum '[Th2 Sn12 Au8]'
_cell_volume [578.8170]
_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
[
  Th  Th0  2  0.0005  0.0000  0.0001  1
  Sn  Sn1  4  0.2513  0.2487  0.5028  1
  Sn  Sn2  4  0.3337  0.1399  0.0062  1
  Sn  Sn3  2  0.0224  0.5000  0.7102  1
  Sn  Sn4  2  0.3066  0.5000  0.2690  1
  Au  Au5  4  0.0992  0.2698  0.9976  1
  Au  Au6  2  0.1370  0.5000  0.4641  1
  Au  Au7  2  0.1655  0.0000  0.5435  1
]