data_Hf2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   37.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AsPd
_chemical_formula_sum   'Hf2 As1 Pd1'
_cell_volume   75.22
_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  0.0  0.0  0.37  1.0
  Hf  Hf2  1  0.93  0.0  0.72  1.0
  As  As0  1  0.0  0.0  0.12  1.0
  Pd  Pd3  1  0.93  0.0  0.83  1.0

data_Hf2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.87
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   108.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AsPd
_chemical_formula_sum   'Hf2 As1 Pd1'
_cell_volume   75.22
_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  0.28  0.93  0.28  1.0
  Hf  Hf1  1  0.63  0.0  0.63  1.0
  As  As2  1  0.88  0.0  0.88  1.0
  Pd  Pd3  1  0.17  0.93  0.17  1.0

Hf Hf As Pd
Hf Hf As Pd 0 2 o o o 1 3 o o o 2 3 - o - 