data_AlFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   3.81
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   91.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Ir
_chemical_formula_sum   'Al1 Fe2 Ir1'
_cell_volume   52.35
_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
  Fe  Fe1  1  0.29  0.9  0.26  1.0
  Fe  Fe2  1  0.24  0.9  0.87  1.0
  Ir  Ir3  1  0.92  0.0  0.57  1.0

data_AlFe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   3.81
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   91.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Ir
_chemical_formula_sum   'Al1 Fe2 Ir1'
_cell_volume   52.35
_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
  Fe  Fe1  1  0.24  0.9  0.87  1.0
  Fe  Fe2  1  0.29  0.9  0.26  1.0
  Ir  Ir3  1  0.92  0.0  0.57  1.0

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