data_Hf2TaRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   138.24
_cell_angle_beta   138.24
_cell_angle_gamma   60.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaRh
_chemical_formula_sum   'Hf2 Ta1 Rh1'
_cell_volume   75.3
_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  0.8  1.0
  Hf  Hf1  1  0.0  0.98  0.4  1.0
  Ta  Ta3  1  0.98  0.0  0.4  1.0
  Rh  Rh2  1  0.0  0.0  0.0  1.0

data_Hf2TaRh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.56
_cell_angle_alpha   110.88
_cell_angle_beta   110.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaRh
_chemical_formula_sum   'Hf2 Ta1 Rh1'
_cell_volume   75.3
_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  0.2  0.0  0.2  1.0
  Hf  Hf1  1  0.58  0.98  0.58  1.0
  Ta  Ta2  1  0.6  0.0  0.58  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0

Hf Hf Ta Rh
Hf Hf Ta Rh 0 3 o o + 1 2 - + o 