data_[Ba6Li14Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0394]
_cell_length_b [4.4363]
_cell_length_c [10.7594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Li7Pd4]
_chemical_formula_sum '[Ba6 Li14 Pd8]'
_cell_volume [650.4597]
_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
[
  Ba  Ba0  4  0.1942  0.5000  0.2077  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Li  Li2  4  0.0122  0.5000  0.7847  1
  Li  Li3  4  0.1644  0.0000  0.9200  1
  Li  Li4  4  0.1843  0.5000  0.5049  1
  Li  Li5  2  0.0000  0.0000  0.0000  1
  Pd  Pd6  4  0.1012  0.0000  0.3121  1
  Pd  Pd7  4  0.1638  0.5000  0.7741  1
]