data_Al2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2IrCl
_chemical_formula_sum   'Al2 Ir1 Cl1'
_cell_volume   63.84
_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  0.37  0.2  1.0
  Al  Al1  1  0.37  0.0  0.2  1.0
  Ir  Ir3  1  0.37  0.37  0.72  1.0
  Cl  Cl2  1  0.0  0.0  0.01  1.0

data_Al2IrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2IrCl
_chemical_formula_sum   'Al4 Ir2 Cl2'
_cell_volume   127.67
_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
  Al  Al0  4  0.18  0.18  0.2  1.0
  Ir  Ir1  2  0.37  0.0  0.72  1.0
  Cl  Cl2  2  0.0  0.0  0.01  1.0

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