data_[Th6Cu45Pt6]
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
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7653]
_cell_length_b [8.7653]
_cell_length_c [12.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Cu15Pt2]
_chemical_formula_sum '[Th6 Cu45 Pt6]'
_cell_volume [832.7120]
_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  0.3370  1
  Cu  Cu1  18  0.0000  0.2917  0.0000  1
  Cu  Cu2  18  0.0053  0.5027  0.1530  1
  Cu  Cu3  9  0.0000  0.5000  0.5000  1
  Pt  Pt4  6  0.0000  0.0000  0.1091  1
]