data_AlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr2
_chemical_formula_sum   'Al2 Ir4'
_cell_volume   86.39
_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  0.15  0.24  0.05  1.0
  Al  Al1  1  0.0  0.48  0.35  1.0
  Ir  Ir2  1  0.0  0.0  0.7  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.15  0.24  0.35  1.0
  Ir  Ir5  1  0.0  0.48  0.05  1.0

data_AlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr2
_chemical_formula_sum   'Al2 Ir4'
_cell_volume   86.39
_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  -0.0  0.48  0.35  1.0
  Al  Al1  1  0.15  0.24  0.05  1.0
  Ir  Ir2  1  -0.0  0.48  0.05  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.0  0.0  0.7  1.0
  Ir  Ir5  1  0.15  0.24  0.35  1.0

Al Al Ir Ir Ir Ir
Al Al Ir Ir Ir Ir 0 3 o o o 0 4 o o o 0 5 o o o 1 4 o o o 1 5 o o o 2 3 o o + 