data_BaHf2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   32.51
_cell_angle_beta   32.51
_cell_angle_gamma   32.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ir
_chemical_formula_sum   'Ba1 Hf2 Ir1'
_cell_volume   118.13
_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  0.0  0.32  1.0
  Hf  Hf2  1  0.0  0.0  0.6  1.0
  Ir  Ir3  1  0.0  0.0  0.96  1.0

data_BaHf2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.48
_cell_length_b   4.32
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   108.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHf2Ir
_chemical_formula_sum   'Ba2 Hf4 Ir2'
_cell_volume   236.27
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.4  1.0
  Hf  Hf2  2  0.0  0.0  0.68  1.0
  Ir  Ir3  2  0.0  0.0  0.04  1.0

Ba Hf Hf Ir