data_[Th4Cd6Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8673]
_cell_length_b [4.2441]
_cell_length_c [7.3233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2Cd3Ni2]
_chemical_formula_sum '[Th4 Cd6 Ni4]'
_cell_volume [305.8340]
_cell_formula_units_Z [2]
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  4  0.1292  0.5000  0.3574  1
  Cd  Cd1  4  0.1799  0.5000  0.8625  1
  Cd  Cd2  2  0.0000  0.0000  0.0000  1
  Ni  Ni3  4  0.0888  0.0000  0.6330  1
]