data_Hf2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   131.45
_cell_angle_beta   127.27
_cell_angle_gamma   74.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SiIr
_chemical_formula_sum   'Hf2 Si1 Ir1'
_cell_volume   69.49
_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  0.03  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.19  0.92  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.92  1.0

data_Hf2SiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.38
_cell_length_c   4.93
_cell_angle_alpha   116.37
_cell_angle_beta   114.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SiIr
_chemical_formula_sum   'Hf2 Si1 Ir1'
_cell_volume   69.49
_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  0.02  1.0  0.02  1.0
  Hf  Hf1  1  0.08  0.27  0.27  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.08  0.08  0.08  1.0

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