data_Ba2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   9.93
_cell_angle_alpha   128.75
_cell_angle_beta   128.75
_cell_angle_gamma   33.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir
_chemical_formula_sum   'Ba4 Ir2'
_cell_volume   247.51
_cell_formula_units_Z   2
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  0.5  0.0  0.67  1.0
  Ba  Ba1  1  0.31  0.0  0.27  1.0
  Ba  Ba2  1  0.06  0.0  0.25  1.0
  Ba  Ba3  1  0.87  0.0  0.84  1.0
  Ir  Ir4  1  0.04  0.0  0.89  1.0
  Ir  Ir5  1  0.32  0.0  0.63  1.0

data_Ba2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.44
_cell_length_b   7.75
_cell_length_c   7.89
_cell_angle_alpha   78.78
_cell_angle_beta   73.68
_cell_angle_gamma   73.37
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2Ir
_chemical_formula_sum   'Ba4 Ir2'
_cell_volume   247.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.39  0.99  1.0
  Ba  Ba1  2  0.0  0.4  0.42  1.0
  Ir  Ir2  2  0.0  0.27  0.37  1.0

Ba Ba Ba Ba Ir Ir