data_[Th2Al4Ni12]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.4960]
_cell_length_b [6.2601]
_cell_length_c [12.0799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Th(AlNi3)2]
_chemical_formula_sum '[Th2 Al4 Ni12]'
_cell_volume [264.3681]
_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  2  0.0000  0.0000  0.0000  1
  Al  Al1  4  0.0000  0.5000  0.1335  1
  Ni  Ni2  8  0.0000  0.2974  0.3122  1
  Ni  Ni3  4  0.0000  0.1782  0.5000  1
]