data_AlCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.18
_cell_angle_alpha   109.42
_cell_angle_beta   109.42
_cell_angle_gamma   34.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Ir
_chemical_formula_sum   'Al1 Cu2 Ir1'
_cell_volume   52.85
_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  0.55  0.0  0.96  1.0
  Cu  Cu2  1  0.28  0.0  0.95  1.0
  Ir  Ir3  1  0.92  0.0  0.96  1.0

data_AlCu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.18
_cell_length_c   4.87
_cell_angle_alpha   109.42
_cell_angle_beta   107.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Ir
_chemical_formula_sum   'Al1 Cu2 Ir1'
_cell_volume   52.85
_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  0.95  0.28  1.0
  Cu  Cu2  1  0.0  0.96  0.55  1.0
  Ir  Ir3  1  0.0  0.96  0.92  1.0

Al Cu Cu Ir