data_Ba2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32
_cell_length_b   8.32
_cell_length_c   3.86
_cell_angle_alpha   99.77
_cell_angle_beta   99.77
_cell_angle_gamma   27.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir
_chemical_formula_sum   'Ba2 Ir1'
_cell_volume   119.98
_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  0.49  0.0  0.23  1.0
  Ba  Ba1  1  0.02  0.0  0.57  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_Ba2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.9
_cell_length_c   8.32
_cell_angle_alpha   103.55
_cell_angle_beta   99.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir
_chemical_formula_sum   'Ba2 Ir1'
_cell_volume   119.98
_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  0.43  0.0  0.98  1.0
  Ba  Ba1  1  0.77  0.0  0.51  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

Ba Ba Ir