data_HfSnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnIr2
_chemical_formula_sum   'Hf1 Sn1 Ir2'
_cell_volume   72.79
_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  0.55  0.55  0.97  1.0
  Sn  Sn3  1  0.0  0.0  0.55  1.0
  Ir  Ir1  1  0.0  0.0  0.59  1.0
  Ir  Ir2  1  0.55  0.55  0.92  1.0

data_HfSnIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSnIr2
_chemical_formula_sum   'Hf2 Sn2 Ir4'
_cell_volume   145.58
_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  0.05  0.5  0.97  1.0
  Sn  Sn1  2  0.0  0.0  0.55  1.0
  Ir  Ir2  2  0.0  0.0  0.59  1.0
  Ir  Ir3  2  0.05  0.5  0.92  1.0

Hf Sn Ir Ir
Hf Sn Ir Ir 0 3 o o o 1 2 o o o 