data_[Th6Al3Zn9Cu36]
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
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1345]
_cell_length_b [8.1345]
_cell_length_c [17.3230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Al(ZnCu4)3]
_chemical_formula_sum '[Th6 Al3 Zn9 Cu36]'
_cell_volume [992.6931]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3998  1
  Al  Al1  3  0.0000  0.0000  0.0000  1
  Zn  Zn2  9  0.0000  0.5000  0.5000  1
  Cu  Cu3  18  0.0049  0.5025  0.6432  1
  Cu  Cu4  18  0.0888  0.5444  0.9131  1
]