data_Li2ZrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.64
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   92.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrPd
_chemical_formula_sum   'Li2 Zr1 Pd1'
_cell_volume   69.93
_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  0.02  0.82  0.32  1.0
  Li  Li1  1  0.36  0.0  0.67  1.0
  Zr  Zr3  1  0.28  0.0  0.67  1.0
  Pd  Pd2  1  0.78  0.82  0.08  1.0

data_Li2ZrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.64
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   92.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrPd
_chemical_formula_sum   'Li2 Zr1 Pd1'
_cell_volume   69.93
_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  0.02  0.82  0.32  1.0
  Li  Li1  1  0.36  0.0  0.67  1.0
  Zr  Zr2  1  0.28  0.0  0.67  1.0
  Pd  Pd3  1  0.78  0.82  0.08  1.0

Li Li Zr Pd
Li Li Zr Pd 0 3 - o o 1 2 o o o 