data_AlCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Ir
_chemical_formula_sum   'Al1 Cu2 Ir1'
_cell_volume   52.57
_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  0.54  0.54  0.31  1.0
  Cu  Cu2  1  0.54  0.54  0.23  1.0
  Ir  Ir3  1  0.0  0.0  0.77  1.0

data_AlCu2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCu2Ir
_chemical_formula_sum   'Al2 Cu4 Ir2'
_cell_volume   105.15
_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  0.04  0.5  0.23  1.0
  Cu  Cu2  2  0.04  0.5  0.31  1.0
  Ir  Ir3  2  0.0  0.0  0.77  1.0

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