data_[Li6Pr6Al45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.4690]
_cell_length_b [9.4690]
_cell_length_c [13.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Pr2Al15]
_chemical_formula_sum '[Li6 Pr6 Al45]'
_cell_volume [1063.6188]
_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
[
  Li  Li0  6  0.0000  0.0000  0.0998  1
  Pr  Pr1  6  0.0000  0.0000  0.3513  1
  Al  Al2  18  0.0000  0.2945  0.0000  1
  Al  Al3  18  0.0026  0.5013  0.1517  1
  Al  Al4  9  0.0000  0.5000  0.5000  1
]