data_[Li6Ca2Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.4847]
_cell_length_b [4.4784]
_cell_length_c [7.4429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3CaPd]
_chemical_formula_sum '[Li6 Ca2 Pd2]'
_cell_volume [204.2411]
_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  1  0.1212  0.5000  0.5238  1.0
  Li  Li1  1  0.2630  0.5000  0.9332  1.0
  Li  Li2  1  0.3526  0.0000  0.5841  1.0
  Li  Li3  1  0.5059  0.0000  0.9744  1.0
  Li  Li4  1  0.8936  0.0000  0.2998  1.0
  Li  Li5  1  0.9373  0.5000  0.1012  1.0
  Ca  Ca6  1  0.5218  0.5000  0.3578  1.0
  Ca  Ca7  1  0.8806  0.0000  0.7756  1.0
  Pd  Pd8  1  0.2173  0.0000  0.1720  1.0
  Pd  Pd9  1  0.5630  0.5000  0.7704  1.0
]