data_Ba2AlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29
_cell_length_b   9.29
_cell_length_c   9.29
_cell_angle_alpha   27.33
_cell_angle_beta   27.33
_cell_angle_gamma   27.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlIr
_chemical_formula_sum   'Ba2 Al1 Ir1'
_cell_volume   149.33
_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  Ba1  1  0.0  0.0  0.22  1.0
  Ba  Ba2  1  0.0  0.0  0.6  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.41  1.0

data_Ba2AlIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.61
_cell_length_b   4.39
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   105.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2AlIr
_chemical_formula_sum   'Ba4 Al2 Ir2'
_cell_volume   298.67
_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  0.78  1.0
  Ba  Ba1  2  -0.0  0.0  0.4  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  -0.0  0.0  0.59  1.0

Ba Ba Al Ir