data_SrAl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAl2Ir
_chemical_formula_sum   'Sr1 Al2 Ir1'
_cell_volume   79.2
_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  Sr3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.43  0.28  0.51  1.0
  Al  Al1  1  0.43  0.72  0.51  1.0
  Ir  Ir2  1  0.86  0.0  0.0  1.0

data_SrAl2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.39
_cell_length_b   3.03
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   115.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrAl2Ir
_chemical_formula_sum   'Sr1 Al2 Ir1'
_cell_volume   79.2
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.43  0.5  0.72  1.0
  Al  Al2  1  0.43  0.5  0.28  1.0
  Ir  Ir3  1  0.86  0.0  0.0  1.0

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