data_AlCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.49
_cell_angle_alpha   101.43
_cell_angle_beta   101.43
_cell_angle_gamma   34.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuIr2
_chemical_formula_sum   'Al1 Cu1 Ir2'
_cell_volume   55.07
_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  0.97  0.0  0.2  1.0
  Cu  Cu1  1  0.53  0.0  0.31  1.0
  Ir  Ir2  1  0.1  0.0  0.36  1.0
  Ir  Ir3  1  0.48  0.0  0.12  1.0

data_AlCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.49
_cell_length_c   4.68
_cell_angle_alpha   101.43
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuIr2
_chemical_formula_sum   'Al1 Cu1 Ir2'
_cell_volume   55.07
_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  0.2  0.97  1.0
  Cu  Cu1  1  0.0  0.31  0.53  1.0
  Ir  Ir2  1  0.0  0.12  0.48  1.0
  Ir  Ir3  1  0.0  0.36  0.1  1.0

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