data_BaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   4.62
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr
_chemical_formula_sum   'Ba4 Ir4'
_cell_volume   252.44
_cell_formula_units_Z   4
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  0.61  0.47  0.56  1.0
  Ba  Ba1  1  0.94  0.16  0.56  1.0
  Ba  Ba2  1  0.16  0.47  0.45  1.0
  Ba  Ba3  1  0.49  0.16  0.45  1.0
  Ir  Ir4  1  0.18  0.47  0.67  1.0
  Ir  Ir5  1  0.37  0.16  0.67  1.0
  Ir  Ir6  1  0.73  0.47  0.34  1.0
  Ir  Ir7  1  0.92  0.16  0.34  1.0

data_BaIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.62
_cell_length_b   6.0
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaIr
_chemical_formula_sum   'Ba4 Ir4'
_cell_volume   252.44
_cell_formula_units_Z   4
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  0.16  0.45  0.11  1.0
  Ba  Ba1  2  0.16  0.56  0.56  1.0
  Ir  Ir2  2  0.16  0.33  0.68  1.0
  Ir  Ir3  2  0.16  0.66  0.13  1.0

Ba Ba Ba Ba Ir Ir Ir Ir