data_HfSiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiIr
_chemical_formula_sum   'Hf1 Si1 Ir1'
_cell_volume   49.39
_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  1.0  0.72  0.37  1.0
  Si  Si2  1  0.0  0.0  0.1  1.0
  Ir  Ir1  1  0.49  0.86  0.31  1.0

data_HfSiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiIr
_chemical_formula_sum   'Hf1 Si1 Ir1'
_cell_volume   49.39
_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  1.0  0.72  0.37  1.0
  Si  Si1  1  0.0  0.0  0.1  1.0
  Ir  Ir2  1  0.49  0.86  0.31  1.0

Hf Si Ir
Hf Si Ir 0 2 + o o 0 1 + + o 1 2 - - o 1 2 o - o 