data_Hf3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   145.64
_cell_angle_beta   129.75
_cell_angle_gamma   62.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Rh
_chemical_formula_sum   'Hf3 Rh1'
_cell_volume   78.33
_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  0.41  0.63  1.0
  Hf  Hf1  1  0.68  0.0  0.23  1.0
  Hf  Hf2  1  0.0  0.0  0.85  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0

data_Hf3Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.82
_cell_length_c   5.67
_cell_angle_alpha   115.12
_cell_angle_beta   107.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Rh
_chemical_formula_sum   'Hf3 Rh1'
_cell_volume   78.33
_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  0.23  0.55  1.0
  Hf  Hf1  1  0.0  0.85  0.85  1.0
  Hf  Hf2  1  0.59  0.22  0.22  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0

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