data_[Li6Th2Pd12]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0491]
_cell_length_b [4.3289]
_cell_length_c [9.4115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3ThPd6]
_chemical_formula_sum '[Li6 Th2 Pd12]'
_cell_volume [322.3491]
_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  2  0.2553  0.2500  0.0233  1
  Li  Li1  2  0.3460  0.7500  0.8291  1
  Li  Li2  2  0.4582  0.2500  0.6047  1
  Th  Th3  2  0.0743  0.2500  0.3704  1
  Pd  Pd4  2  0.0577  0.7500  0.9185  1
  Pd  Pd5  2  0.1728  0.7500  0.2112  1
  Pd  Pd6  2  0.1736  0.2500  0.7240  1
  Pd  Pd7  2  0.2731  0.7500  0.5293  1
  Pd  Pd8  2  0.3977  0.2500  0.2986  1
  Pd  Pd9  2  0.4701  0.7500  0.1021  1
]