data_HfV2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   2.81
_cell_angle_alpha   99.89
_cell_angle_beta   99.89
_cell_angle_gamma   119.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV2Pd
_chemical_formula_sum   'Hf1 V2 Pd1'
_cell_volume   63.66
_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  0.66  0.0  0.0  1.0
  V  V2  1  0.85  0.27  0.32  1.0
  V  V3  1  0.85  0.73  0.32  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_HfV2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.1
_cell_length_c   5.26
_cell_angle_alpha   115.61
_cell_angle_beta   99.89
_cell_angle_gamma   101.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV2Pd
_chemical_formula_sum   'Hf1 V2 Pd1'
_cell_volume   63.66
_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  0.0  0.66  1.0
  V  V1  1  0.05  0.73  0.58  1.0
  V  V2  1  0.59  0.27  0.12  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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