data_AlCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.79
_cell_angle_alpha   101.67
_cell_angle_beta   101.67
_cell_angle_gamma   36.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuIr2
_chemical_formula_sum   'Al1 Cu1 Ir2'
_cell_volume   55.74
_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  0.77  0.0  0.34  1.0
  Ir  Ir2  1  0.09  0.0  0.18  1.0
  Ir  Ir3  1  0.44  0.0  0.5  1.0

data_AlCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.5
_cell_length_c   4.79
_cell_angle_alpha   101.67
_cell_angle_beta   90.0
_cell_angle_gamma   108.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuIr2
_chemical_formula_sum   'Al1 Cu1 Ir2'
_cell_volume   55.74
_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  0.23  0.66  1.0
  Ir  Ir2  1  0.0  0.56  0.5  1.0
  Ir  Ir3  1  0.0  0.91  0.82  1.0

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