data_LiHf2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.27
_cell_angle_alpha   101.08
_cell_angle_beta   101.08
_cell_angle_gamma   35.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Pd
_chemical_formula_sum   'Li1 Hf2 Pd1'
_cell_volume   75.68
_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  0.47  0.0  0.87  1.0
  Hf  Hf1  1  0.09  0.0  0.3  1.0
  Pd  Pd3  1  0.28  0.0  0.58  1.0

data_LiHf2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.05
_cell_length_c   5.27
_cell_angle_alpha   101.08
_cell_angle_beta   90.0
_cell_angle_gamma   107.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Pd
_chemical_formula_sum   'Li1 Hf2 Pd1'
_cell_volume   75.68
_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  0.0  0.53  0.13  1.0
  Hf  Hf2  1  0.0  0.91  0.7  1.0
  Pd  Pd3  1  0.0  0.72  0.42  1.0

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