data_Ba2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir
_chemical_formula_sum   'Ba6 Ir3'
_cell_volume   304.51
_cell_formula_units_Z   3
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  0.2  0.0  0.52  1.0
  Ba  Ba1  1  0.9  0.91  0.52  1.0
  Ba  Ba2  1  0.07  0.32  0.52  1.0
  Ba  Ba3  1  0.95  0.0  0.0  1.0
  Ba  Ba4  1  0.53  0.28  0.0  1.0
  Ba  Ba5  1  0.7  0.95  0.0  1.0
  Ir  Ir6  1  0.0  0.82  0.52  1.0
  Ir  Ir7  1  0.18  0.41  0.52  1.0
  Ir  Ir8  1  0.0  0.0  0.0  1.0

data_Ba2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   8.35
_cell_length_c   8.35
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir
_chemical_formula_sum   'Ba6 Ir3'
_cell_volume   304.51
_cell_formula_units_Z   3
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  0.95  0.0  1.0
  Ba  Ba1  1  0.0  0.53  0.28  1.0
  Ba  Ba2  1  0.0  0.7  0.95  1.0
  Ba  Ba3  1  0.52  0.07  0.32  1.0
  Ba  Ba4  1  0.52  0.2  0.0  1.0
  Ba  Ba5  1  0.52  0.9  0.91  1.0
  Ir  Ir6  1  0.0  0.0  0.0  1.0
  Ir  Ir7  1  0.52  -0.0  0.82  1.0
  Ir  Ir8  1  0.52  0.18  0.41  1.0

Ba Ba Ba Ba Ba Ba Ir Ir Ir
Ba Ba Ba Ba Ba Ba Ir Ir Ir 0 6 o - o 0 4 o o + 0 4 o o o 1 6 + o o 2 7 o o o 3 8 + o o 3 4 + o o 3 5 o - o 4 8 o o o 4 7 o o - 4 7 o o o 4 5 o - o 