data_Li2ScPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.92
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   94.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScPd
_chemical_formula_sum   'Li2 Sc1 Pd1'
_cell_volume   70.2
_cell_formula_units_Z   1
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  0.57  0.46  0.39  1.0
  Li  Li1  1  0.05  0.46  0.32  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.31  0.0  0.35  1.0

data_Li2ScPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.72
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScPd
_chemical_formula_sum   'Li2 Sc1 Pd1'
_cell_volume   70.2
_cell_formula_units_Z   1
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  0.43  0.61  0.54  1.0
  Li  Li1  1  0.95  0.68  0.54  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.69  0.65  0.0  1.0

Li Li Sc Pd
Li Li Sc Pd 0 1 o o o 0 1 + o o 2 3 o o o 