data_Hf2AgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.38
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   35.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AgPd
_chemical_formula_sum   'Hf2 Ag1 Pd1'
_cell_volume   77.12
_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
  Hf  Hf1  1  0.87  0.0  0.29  1.0
  Hf  Hf2  1  0.69  0.0  0.01  1.0
  Ag  Ag0  1  0.28  0.0  0.65  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Hf2AgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.0
_cell_length_c   5.38
_cell_angle_alpha   99.9
_cell_angle_beta   90.0
_cell_angle_gamma   107.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AgPd
_chemical_formula_sum   'Hf2 Ag1 Pd1'
_cell_volume   77.12
_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
  Hf  Hf0  1  0.0  0.13  0.71  1.0
  Hf  Hf1  1  0.0  0.31  0.99  1.0
  Ag  Ag2  1  0.0  0.72  0.35  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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