data_[Th8Cu16Ni16]
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 [Fddd]
_cell_length_a [5.3150]
_cell_length_b [9.2366]
_cell_length_c [13.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Th(CuNi)2]
_chemical_formula_sum '[Th8 Cu16 Ni16]'
_cell_volume [647.9679]
_cell_formula_units_Z [8]
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  0.0000  0.5000  1
  Cu  Cu1  16  0.0000  0.0000  0.1003  1
  Ni  Ni2  16  0.0000  0.2206  0.0000  1
]