data_[Th6Mg16Cd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9051]
_cell_length_b [11.6163]
_cell_length_c [12.4249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Th3Mg8Cd3]
_chemical_formula_sum '[Th6 Mg16 Cd6]'
_cell_volume [707.9535]
_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  0.0000  0.0000  0.2161  1
  Th  Th1  2  0.0000  0.0000  0.5000  1
  Mg  Mg2  8  0.0000  0.2792  0.3574  1
  Mg  Mg3  8  0.0000  0.3707  0.1330  1
  Cd  Cd4  4  0.0000  0.1667  0.0000  1
  Cd  Cd5  2  0.0000  0.5000  0.5000  1
]