data_HfSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.4
_cell_angle_alpha   113.02
_cell_angle_beta   113.02
_cell_angle_gamma   34.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSn2Ir
_chemical_formula_sum   'Hf1 Sn2 Ir1'
_cell_volume   84.03
_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  0.65  0.0  0.6  1.0
  Sn  Sn2  1  0.13  0.0  0.37  1.0
  Sn  Sn3  1  0.89  0.0  0.56  1.0
  Ir  Ir1  1  0.63  0.0  0.86  1.0

data_HfSn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.4
_cell_length_c   5.46
_cell_angle_alpha   113.02
_cell_angle_beta   107.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSn2Ir
_chemical_formula_sum   'Hf1 Sn2 Ir1'
_cell_volume   84.03
_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  0.6  0.65  1.0
  Sn  Sn1  1  0.0  0.37  0.13  1.0
  Sn  Sn2  1  0.0  0.56  0.89  1.0
  Ir  Ir3  1  0.0  0.86  0.63  1.0

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