data_HfReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49
_cell_length_b   9.49
_cell_length_c   9.49
_cell_angle_alpha   17.06
_cell_angle_beta   17.06
_cell_angle_gamma   17.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReIr2
_chemical_formula_sum   'Hf1 Re1 Ir2'
_cell_volume   64.26
_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  0.0  0.99  1.0
  Re  Re3  1  0.0  0.0  0.2  1.0
  Ir  Ir1  1  0.0  0.0  1.0  1.0
  Ir  Ir2  1  0.0  0.0  0.96  1.0

data_HfReIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   2.82
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfReIr2
_chemical_formula_sum   'Hf2 Re2 Ir4'
_cell_volume   128.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.01  1.0
  Re  Re1  2  0.0  0.0  0.8  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.04  1.0

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