data_[Th3Al6Cu12Si3]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1420]
_cell_length_b [4.1420]
_cell_length_c [25.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ThAl2Cu4Si]
_chemical_formula_sum '[Th3 Al6 Cu12 Si3]'
_cell_volume [385.2230]
_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  3  0.0000  0.0000  0.0000  1
  Al  Al1  6  0.0000  0.0000  0.2447  1
  Cu  Cu2  6  0.0000  0.0000  0.1321  1
  Cu  Cu3  6  0.0000  0.0000  0.4077  1
  Si  Si4  3  -0.0000  -0.0000  0.5000  1
]