data_Li2CrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrPd
_chemical_formula_sum   'Li2 Cr1 Pd1'
_cell_volume   60.94
_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  0.34  0.97  0.44  1.0
  Li  Li2  1  0.34  0.03  0.44  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.68  0.0  0.0  1.0

data_Li2CrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   111.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrPd
_chemical_formula_sum   'Li2 Cr1 Pd1'
_cell_volume   60.94
_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  0.44  0.34  0.03  1.0
  Li  Li1  1  0.44  0.34  0.97  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.68  0.0  1.0

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