data_LiHf2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Pd
_chemical_formula_sum   'Li1 Hf2 Pd1'
_cell_volume   78.25
_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  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.66  0.0  0.97  1.0
  Hf  Hf1  1  0.66  0.0  0.58  1.0
  Pd  Pd3  1  0.0  0.0  0.78  1.0

data_LiHf2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Pd
_chemical_formula_sum   'Li1 Hf2 Pd1'
_cell_volume   78.25
_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
  Hf  Hf1  1  0.66  0.0  0.58  1.0
  Hf  Hf2  1  0.66  0.0  0.97  1.0
  Pd  Pd3  1  0.0  0.0  0.78  1.0

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