data_[Th12Cu8Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2192]
_cell_length_b [10.8678]
_cell_length_c [14.4930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th3Cu2Si3]
_chemical_formula_sum '[Th12 Cu8 Si12]'
_cell_volume [664.5509]
_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  8  0.0000  0.0779  0.6102  1
  Th  Th1  4  0.0000  0.3655  0.7500  1
  Cu  Cu2  8  0.0000  0.2180  0.0945  1
  Si  Si3  8  0.0000  0.3751  0.5418  1
  Si  Si4  4  0.0000  0.3418  0.2500  1
]