data_Sr2AlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlIr
_chemical_formula_sum   'Sr2 Al1 Ir1'
_cell_volume   112.28
_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
  Sr  Sr2  1  0.0  0.0  0.3  1.0
  Sr  Sr3  1  0.76  0.76  0.97  1.0
  Al  Al0  1  0.0  0.0  0.25  1.0
  Ir  Ir1  1  0.76  0.76  0.12  1.0

data_Sr2AlIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2AlIr
_chemical_formula_sum   'Sr4 Al2 Ir2'
_cell_volume   224.57
_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
  Sr  Sr0  2  0.0  0.0  0.3  1.0
  Sr  Sr1  2  0.26  0.5  0.97  1.0
  Al  Al2  2  0.0  0.0  0.25  1.0
  Ir  Ir3  2  0.26  0.5  0.12  1.0

Sr Sr Al Ir
Sr Sr Al Ir 0 2 o o o 1 3 o o + 2 3 - - o 