data_AlIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   8.25
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr3
_chemical_formula_sum   'Al4 Ir12'
_cell_volume   229.67
_cell_formula_units_Z   4
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  0.01  0.19  0.62  1.0
  Al  Al1  1  0.63  0.06  0.25  1.0
  Al  Al2  1  0.65  0.19  0.02  1.0
  Al  Al3  1  0.26  0.06  0.66  1.0
  Ir  Ir4  1  0.0  0.19  0.27  1.0
  Ir  Ir5  1  0.63  0.06  0.63  1.0
  Ir  Ir6  1  0.64  0.19  0.65  1.0
  Ir  Ir7  1  0.27  0.06  0.01  1.0
  Ir  Ir8  1  0.24  0.0  0.6  1.0
  Ir  Ir9  1  0.67  0.25  0.24  1.0
  Ir  Ir10  1  0.6  0.12  0.04  1.0
  Ir  Ir11  1  0.03  0.13  0.68  1.0
  Ir  Ir12  1  0.03  0.25  0.68  1.0
  Ir  Ir13  1  0.6  0.0  0.04  1.0
  Ir  Ir14  1  0.67  0.13  0.24  1.0
  Ir  Ir15  1  0.24  0.12  0.6  1.0

data_AlIr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.27
_cell_length_b   5.28
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlIr3
_chemical_formula_sum   'Al4 Ir12'
_cell_volume   229.67
_cell_formula_units_Z   4
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  0.01  0.38  0.56  1.0
  Al  Al1  2  0.37  0.98  0.56  1.0
  Ir  Ir2  2  0.0  0.01  0.56  1.0
  Ir  Ir3  2  0.03  0.6  0.62  1.0
  Ir  Ir4  2  0.03  0.6  0.5  1.0
  Ir  Ir5  2  0.37  0.63  0.56  1.0
  Ir  Ir6  2  0.4  0.04  0.62  1.0
  Ir  Ir7  2  0.4  0.04  0.5  1.0

Al Al Al Al Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir