data_Sr(AlIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   140.36
_cell_angle_beta   140.36
_cell_angle_gamma   57.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(AlIr)2
_chemical_formula_sum   'Sr1 Al2 Ir2'
_cell_volume   97.21
_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  Sr4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.11  0.73  1.0
  Al  Al1  1  0.11  0.0  0.73  1.0
  Ir  Ir2  1  0.0  0.0  0.75  1.0
  Ir  Ir3  1  0.0  0.0  0.16  1.0

data_Sr(AlIr)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   118.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr(AlIr)2
_chemical_formula_sum   'Sr2 Al4 Ir4'
_cell_volume   194.43
_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  0.0  1.0
  Al  Al1  4  0.18  0.45  0.62  1.0
  Ir  Ir2  2  0.16  0.0  0.16  1.0
  Ir  Ir3  2  0.25  0.5  0.75  1.0

Sr Al Al Ir Ir
Sr Al Al Ir Ir 0 4 o o o 1 2 o o o 1 3 o o o 2 3 o o o 