data_[Th6Zn48Ni3]
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 [R3m]
_cell_length_a [9.0227]
_cell_length_b [9.0227]
_cell_length_c [13.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Th2Zn16Ni]
_chemical_formula_sum '[Th6 Zn48 Ni3]'
_cell_volume [930.5505]
_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  0.3390  1
  Th  Th1  3  0.0000  0.0000  0.6681  1
  Zn  Zn2  18  0.0475  0.3808  0.6660  1
  Zn  Zn3  9  0.0029  0.5015  0.1538  1
  Zn  Zn4  9  0.0086  0.5043  0.5002  1
  Zn  Zn5  9  0.1702  0.3404  0.1823  1
  Zn  Zn6  3  0.0000  0.0000  0.0948  1
  Ni  Ni7  3  0.0000  0.0000  0.8932  1
]