data_BaHfIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfIr2
_chemical_formula_sum   'Ba1 Hf1 Ir2'
_cell_volume   85.6
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.43  0.0  0.0  1.0
  Ir  Ir2  1  0.72  0.1  0.64  1.0
  Ir  Ir3  1  0.72  0.9  0.64  1.0

data_BaHfIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   95.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfIr2
_chemical_formula_sum   'Ba1 Hf1 Ir2'
_cell_volume   85.6
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  -0.0  0.43  0.0  1.0
  Ir  Ir2  1  0.64  0.72  0.1  1.0
  Ir  Ir3  1  0.64  0.72  0.9  1.0

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