data_Al2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   3.98
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   94.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeIr
_chemical_formula_sum   'Al2 Fe1 Ir1'
_cell_volume   53.77
_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  0.33  0.99  0.74  1.0
  Al  Al1  1  0.02  0.99  0.18  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.17  0.0  0.46  1.0

data_Al2FeIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.75
_cell_length_b   3.98
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   94.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Al2FeIr
_chemical_formula_sum   'Al2 Fe1 Ir1'
_cell_volume   53.77
_cell_formula_units_Z   1
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  1  0.02  0.0  0.18  1.0
  Al  Al1  1  0.33  0.0  0.74  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.17  0.0  0.46  1.0

Al Al Fe Ir
Al Al Fe Ir 0 3 o + o 0 2 o + + 1 2 o + o 1 3 o + o 