data_[Th8Zn36Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4510]
_cell_length_b [7.3068]
_cell_length_c [10.4815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th2(Zn3Ni)3]
_chemical_formula_sum '[Th8 Zn36 Ni12]'
_cell_volume [922.8536]
_cell_formula_units_Z [4]
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  0.1665  0.5737  0.7355  1
  Zn  Zn1  8  0.0593  0.3916  0.9103  1
  Zn  Zn2  8  0.0948  0.0767  0.0395  1
  Zn  Zn3  8  0.1036  0.1643  0.7417  1
  Zn  Zn4  8  0.2159  0.0882  0.4337  1
  Zn  Zn5  4  0.0000  0.1492  0.2500  1
  Ni  Ni6  8  0.0880  0.2828  0.5044  1
  Ni  Ni7  4  0.2500  0.2500  0.0000  1
]