data_Hf3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   116.7
_cell_angle_beta   116.7
_cell_angle_gamma   116.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ir
_chemical_formula_sum   'Hf3 Ir1'
_cell_volume   77.01
_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  0.34  0.65  0.01  1.0
  Hf  Hf1  1  0.0  0.71  0.01  1.0
  Hf  Hf2  1  0.66  0.65  0.01  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Hf3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   116.7
_cell_angle_beta   100.59
_cell_angle_gamma   100.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ir
_chemical_formula_sum   'Hf3 Ir1'
_cell_volume   77.01
_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  0.01  0.36  0.37  1.0
  Hf  Hf1  1  0.01  0.67  0.37  1.0
  Hf  Hf2  1  0.01  0.01  0.31  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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