data_[Li6P2Pd8]
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 [Pmn2_1]
_cell_length_a [8.6715]
_cell_length_b [5.0377]
_cell_length_c [5.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3PPd4]
_chemical_formula_sum '[Li6 P2 Pd8]'
_cell_volume [223.3560]
_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  0.2429  0.0572  0.1096  1.0
  Li  Li1  2  0.0000  0.2936  0.2556  1.0
  P  P2  2  0.0000  0.7841  0.8715  1.0
  Pd  Pd3  4  0.2230  0.5713  0.9969  1.0
  Pd  Pd4  2  0.0000  0.2364  0.7465  1.0
  Pd  Pd5  2  0.0000  0.7676  0.3980  1.0
]