data_AlIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIrCl2
_chemical_formula_sum   'Al1 Ir1 Cl2'
_cell_volume   70.28
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.1  0.0  0.0  1.0
  Cl  Cl1  1  0.55  0.86  0.53  1.0
  Cl  Cl2  1  0.55  0.14  0.53  1.0

data_AlIrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   100.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIrCl2
_chemical_formula_sum   'Al1 Ir1 Cl2'
_cell_volume   70.28
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.1  0.0  1.0
  Cl  Cl2  1  0.53  0.55  0.14  1.0
  Cl  Cl3  1  0.53  0.55  0.86  1.0

Al Ir Cl Cl
Al Ir Cl Cl 0 1 o o o 2 3 o + o 