data_Li2CuPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   144.24
_cell_angle_beta   128.28
_cell_angle_gamma   64.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuPd
_chemical_formula_sum   'Li2 Cu1 Pd1'
_cell_volume   54.38
_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  Li1  1  0.0  0.15  0.11  1.0
  Li  Li2  1  0.51  0.0  0.06  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.17  1.0

data_Li2CuPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.3
_cell_length_c   4.93
_cell_angle_alpha   115.86
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuPd
_chemical_formula_sum   'Li2 Cu1 Pd1'
_cell_volume   54.38
_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  0.0  0.06  0.54  1.0
  Li  Li1  1  0.85  0.96  0.96  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.17  0.17  1.0

Li Li Cu Pd
Li Li Cu Pd 0 2 o o o 0 1 o o o 0 1 - o o 0 3 o o o 1 2 o o o 1 2 + o o 1 3 + o o 2 3 o o o 