data_LiZrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.37
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrPd2
_chemical_formula_sum   'Li1 Zr1 Pd2'
_cell_volume   65.62
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.14  1.0
  Pd  Pd1  1  0.55  0.68  0.44  1.0
  Pd  Pd2  1  0.55  0.68  0.84  1.0

data_LiZrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.37
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrPd2
_chemical_formula_sum   'Li1 Zr1 Pd2'
_cell_volume   65.62
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.14  1.0
  Pd  Pd2  1  0.55  0.68  0.44  1.0
  Pd  Pd3  1  0.55  0.68  0.84  1.0

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