data_[Li2Sc6Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6985]
_cell_length_b [4.6985]
_cell_length_c [11.5730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiSc3Pd2]
_chemical_formula_sum '[Li2 Sc6 Pd4]'
_cell_volume [221.2517]
_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  0.3333  0.6667  0.6673  1
  Sc  Sc1  2  0.0000  0.0000  0.2449  1
  Sc  Sc2  2  0.3333  0.6667  0.4180  1
  Sc  Sc3  2  0.3333  0.6667  0.9222  1
  Pd  Pd4  2  0.3333  0.6667  0.1779  1
  Pd  Pd5  1  0.0000  0.0000  0.0000  1
  Pd  Pd6  1  0.0000  0.0000  0.5000  1
]