data_HfBRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   43.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBRh2
_chemical_formula_sum   'Hf1 B1 Rh2'
_cell_volume   58.56
_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  0.67  0.0  0.53  1.0
  B  B0  1  0.0  0.0  0.58  1.0
  Rh  Rh2  1  0.0  0.0  0.87  1.0
  Rh  Rh3  1  0.67  0.0  0.8  1.0

data_HfBRh2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.75
_cell_length_c   5.05
_cell_angle_alpha   111.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBRh2
_chemical_formula_sum   'Hf1 B1 Rh2'
_cell_volume   58.56
_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  0.33  0.53  0.53  1.0
  B  B1  1  0.0  0.58  0.58  1.0
  Rh  Rh2  1  0.0  0.87  0.87  1.0
  Rh  Rh3  1  0.33  0.8  0.8  1.0

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