data_[Th6Al3Zn48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.0991]
_cell_length_b [9.0991]
_cell_length_c [13.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Th2AlZn16]
_chemical_formula_sum '[Th6 Al3 Zn48]'
_cell_volume [947.3820]
_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  3  0.0000  0.0000  0.3375  1
  Th  Th1  3  0.0000  0.0000  0.6622  1
  Al  Al2  3  0.0000  0.0000  0.0981  1
  Zn  Zn3  18  0.0393  0.3726  0.6667  1
  Zn  Zn4  9  0.0031  0.5015  0.4999  1
  Zn  Zn5  9  0.0093  0.5046  0.1525  1
  Zn  Zn6  9  0.1707  0.8293  0.1815  1
  Zn  Zn7  3  0.0000  0.0000  0.9000  1
]