data_Hf2VPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   143.18
_cell_angle_beta   126.26
_cell_angle_gamma   66.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VPd
_chemical_formula_sum   'Hf2 V1 Pd1'
_cell_volume   73.09
_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  0.69  0.0  0.28  1.0
  Hf  Hf1  1  0.0  0.42  0.18  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.47  1.0

data_Hf2VPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.84
_cell_length_c   5.35
_cell_angle_alpha   116.87
_cell_angle_beta   108.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VPd
_chemical_formula_sum   'Hf2 V1 Pd1'
_cell_volume   73.09
_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  0.41  0.72  0.41  1.0
  Hf  Hf1  1  0.82  0.24  0.24  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.53  0.53  0.53  1.0

Hf Hf V Pd
Hf Hf V Pd 0 3 + o o 1 2 o o o 