data_[Li6P2Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0017]
_cell_length_b [5.7359]
_cell_length_c [6.0475]
_cell_angle_alpha [72.6613]
_cell_angle_beta [70.8781]
_cell_angle_gamma [73.4859]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3PPd]
_chemical_formula_sum '[Li6 P2 Pd2]'
_cell_volume [153.0905]
_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  0.1129  0.8584  0.3594  1.0
  Li  Li1  2  0.2334  0.1898  0.8726  1.0
  Li  Li2  2  0.2602  0.4027  0.1937  1.0
  P  P3  2  0.2008  0.7367  0.7968  1.0
  Pd  Pd4  1  0.5000  0.0000  0.5000  1.0
  Pd  Pd5  1  0.5000  0.5000  0.5000  1.0
]