data_[Li6B2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6904]
_cell_length_b [6.9104]
_cell_length_c [9.6567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3BPd6]
_chemical_formula_sum '[Li6 B2 Pd12]'
_cell_volume [274.1028]
_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  0.1527  0.6257  0.2419  1
  Li  Li1  2  0.5000  0.0000  0.5000  1
  B  B2  2  0.0000  0.0000  0.0000  1
  Pd  Pd3  4  0.0038  0.6971  0.9302  1
  Pd  Pd4  4  0.3264  0.1596  0.9295  1
  Pd  Pd5  4  0.3483  0.5403  0.7292  1
]