data_[Th4Sn4Au16]
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 [C2/m]
_cell_length_a [10.4400]
_cell_length_b [7.8864]
_cell_length_c [6.8592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThSnAu4]
_chemical_formula_sum '[Th4 Sn4 Au16]'
_cell_volume [542.6863]
_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  0.1576  0.0000  0.7583  1
  Sn  Sn1  4  0.1076  0.5000  0.8072  1
  Au  Au2  8  0.1199  0.3174  0.4348  1
  Au  Au3  4  0.0000  0.2420  0.0000  1
  Au  Au4  4  0.1426  0.0000  0.2783  1
]