data_Li2ZrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrPd
_chemical_formula_sum   'Li2 Zr1 Pd1'
_cell_volume   64.96
_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  0.7  0.7  0.67  1.0
  Li  Li1  1  0.7  0.7  0.95  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.81  1.0

data_Li2ZrPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ZrPd
_chemical_formula_sum   'Li4 Zr2 Pd2'
_cell_volume   129.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.2  0.5  0.67  1.0
  Li  Li1  2  0.2  0.5  0.95  1.0
  Zr  Zr2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.81  1.0

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