data_AlCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42
_cell_length_b   8.42
_cell_length_c   8.42
_cell_angle_alpha   19.09
_cell_angle_beta   19.09
_cell_angle_gamma   19.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuIr2
_chemical_formula_sum   'Al1 Cu1 Ir2'
_cell_volume   55.72
_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
  Cu  Cu1  1  0.0  0.0  0.39  1.0
  Ir  Ir2  1  0.0  0.0  0.28  1.0
  Ir  Ir3  1  0.0  0.0  0.51  1.0

data_AlCuIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCuIr2
_chemical_formula_sum   'Al2 Cu2 Ir4'
_cell_volume   111.44
_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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.61  1.0
  Ir  Ir2  2  0.0  0.0  0.49  1.0
  Ir  Ir3  2  0.0  0.0  0.72  1.0

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