data_[Th6Cu45Ni6]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.6471]
_cell_length_b [8.6471]
_cell_length_c [12.3662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Cu15Ni2]
_chemical_formula_sum '[Th6 Cu45 Ni6]'
_cell_volume [800.7710]
_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  0.3319  1
  Cu  Cu1  18  0.0000  0.2883  0.0000  1
  Cu  Cu2  18  0.0012  0.5006  0.1534  1
  Cu  Cu3  9  0.0000  0.5000  0.5000  1
  Ni  Ni4  6  0.0000  0.0000  0.1011  1
]