data_HfSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnIr
_chemical_formula_sum   'Hf1 Sn1 Ir1'
_cell_volume   56.33
_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  0.3  0.33  0.54  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.65  0.0  1.0

data_HfSnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnIr
_chemical_formula_sum   'Hf1 Sn1 Ir1'
_cell_volume   56.33
_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  0.54  0.3  0.33  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.65  1.0

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