data_HfGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.89
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Ir
_chemical_formula_sum   'Hf1 Ge2 Ir1'
_cell_volume   67.04
_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  Hf2  1  0.89  0.94  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.89  0.0  0.28  1.0
  Ir  Ir3  1  0.0  0.94  0.28  1.0

data_HfGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.89
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Ir
_chemical_formula_sum   'Hf1 Ge2 Ir1'
_cell_volume   67.04
_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  0.89  0.94  -0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.89  0.0  0.28  1.0
  Ir  Ir3  1  0.0  0.94  0.28  1.0

Hf Ge Ge Ir
Hf Ge Ge Ir 0 1 + + o 2 3 + - o 