data_Hf3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   14.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ir
_chemical_formula_sum   'Hf18 Ir6'
_cell_volume   470.69
_cell_formula_units_Z   6
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  0.48  0.58  0.12  1.0
  Hf  Hf1  1  0.55  0.66  0.71  1.0
  Hf  Hf2  1  0.0  0.74  0.6  1.0
  Hf  Hf3  1  0.0  0.74  0.65  1.0
  Hf  Hf4  1  0.48  0.37  0.6  1.0
  Hf  Hf5  1  0.48  0.37  0.65  1.0
  Hf  Hf6  1  0.51  0.87  0.23  1.0
  Hf  Hf7  1  0.51  0.87  0.18  1.0
  Hf  Hf8  1  0.03  0.07  0.12  1.0
  Hf  Hf9  1  0.0  0.17  0.71  1.0
  Hf  Hf10  1  0.58  0.58  0.12  1.0
  Hf  Hf11  1  0.45  0.66  0.71  1.0
  Hf  Hf12  1  0.52  0.37  0.6  1.0
  Hf  Hf13  1  0.52  0.37  0.65  1.0
  Hf  Hf14  1  0.54  0.87  0.23  1.0
  Hf  Hf15  1  0.54  0.87  0.18  1.0
  Hf  Hf16  1  0.03  0.5  0.23  1.0
  Hf  Hf17  1  0.03  0.5  0.18  1.0
  Ir  Ir18  1  0.0  0.0  0.12  1.0
  Ir  Ir19  1  0.0  0.0  0.71  1.0
  Ir  Ir20  1  0.0  0.49  0.24  1.0
  Ir  Ir21  1  0.0  0.49  0.18  1.0
  Ir  Ir22  1  0.03  0.75  0.59  1.0
  Ir  Ir23  1  0.03  0.75  0.66  1.0

data_Hf3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   14.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ir
_chemical_formula_sum   'Hf18 Ir6'
_cell_volume   470.69
_cell_formula_units_Z   6
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  0.17  0.71  1.0
  Hf  Hf1  1  0.0  0.74  0.6  1.0
  Hf  Hf2  1  0.0  0.74  0.65  1.0
  Hf  Hf3  1  0.03  0.07  0.12  1.0
  Hf  Hf4  1  0.03  0.5  0.18  1.0
  Hf  Hf5  1  0.03  0.5  0.23  1.0
  Hf  Hf6  1  0.45  0.66  0.71  1.0
  Hf  Hf7  1  0.48  0.58  0.12  1.0
  Hf  Hf8  1  0.48  0.37  0.6  1.0
  Hf  Hf9  1  0.48  0.37  0.65  1.0
  Hf  Hf10  1  0.51  0.87  0.18  1.0
  Hf  Hf11  1  0.51  0.87  0.23  1.0
  Hf  Hf12  1  0.52  0.37  0.6  1.0
  Hf  Hf13  1  0.52  0.37  0.65  1.0
  Hf  Hf14  1  0.54  0.87  0.18  1.0
  Hf  Hf15  1  0.54  0.87  0.23  1.0
  Hf  Hf16  1  0.55  0.66  0.71  1.0
  Hf  Hf17  1  0.58  0.58  0.12  1.0
  Ir  Ir18  1  0.0  0.0  0.12  1.0
  Ir  Ir19  1  0.0  0.0  0.71  1.0
  Ir  Ir20  1  0.0  0.49  0.18  1.0
  Ir  Ir21  1  0.0  0.49  0.24  1.0
  Ir  Ir22  1  0.03  0.75  0.59  1.0
  Ir  Ir23  1  0.03  0.75  0.66  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Ir Ir Ir Ir Ir Ir
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Ir Ir Ir Ir Ir Ir 0 10 o o o 1 11 o o o 2 22 o o o 3 23 o o o 4 12 o o o 5 13 o o o 6 14 o o o 7 15 o o o 8 18 o o o 9 19 o o o 16 20 o o o 17 21 o o o 