data_AlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   145.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr2
_chemical_formula_sum   'Al2 Ir4'
_cell_volume   86.24
_cell_formula_units_Z   2
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  0.84  0.95  0.99  1.0
  Al  Al1  1  0.84  0.05  0.96  1.0
  Ir  Ir2  1  0.84  0.0  0.99  1.0
  Ir  Ir3  1  0.84  1.0  0.96  1.0
  Ir  Ir4  1  0.84  0.1  0.99  1.0
  Ir  Ir5  1  0.84  0.9  0.96  1.0

data_AlIr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.68
_cell_length_b   3.94
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   107.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlIr2
_chemical_formula_sum   'Al2 Ir4'
_cell_volume   86.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.05  0.01  0.05  1.0
  Ir  Ir1  2  0.0  0.99  0.0  1.0
  Ir  Ir2  2  0.1  0.99  0.1  1.0

Al Al Ir Ir Ir Ir