data_[Th6Al6Cu6]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [13.1818]
_cell_length_b [4.0210]
_cell_length_c [7.0971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ThAlCu]
_chemical_formula_sum '[Th6 Al6 Cu6]'
_cell_volume [376.1749]
_cell_formula_units_Z [6]
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  0.0418  0.0000  0.7333  1
  Th  Th1  2  0.2500  0.0000  0.1229  1
  Al  Al2  4  0.1447  0.5000  0.4183  1
  Al  Al3  2  0.2500  0.5000  0.7695  1
  Cu  Cu4  4  0.0925  0.5000  0.0443  1
  Cu  Cu5  2  0.2500  0.0000  0.5491  1
]