data_[Li4Th2Ni18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1169]
_cell_length_b [8.1169]
_cell_length_c [4.7399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Li2ThNi9]
_chemical_formula_sum '[Li4 Th2 Ni18]'
_cell_volume [312.2839]
_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
[
  Li  Li0  4  0.1117  0.3883  0.0000  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Ni  Ni2  8  0.0625  0.2115  0.5000  1
  Ni  Ni3  8  0.1806  0.6806  0.2442  1
  Ni  Ni4  2  0.0000  0.5000  0.5000  1
]