data_KAl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   3.51
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Ir
_chemical_formula_sum   'K1 Al2 Ir1'
_cell_volume   83.87
_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
  K  K3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.44  0.75  0.79  1.0
  Al  Al1  1  0.44  0.75  0.52  1.0
  Ir  Ir2  1  0.0  0.0  0.15  1.0

data_KAl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   3.51
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAl2Ir
_chemical_formula_sum   'K1 Al2 Ir1'
_cell_volume   83.87
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.44  0.75  0.52  1.0
  Al  Al2  1  0.44  0.75  0.79  1.0
  Ir  Ir3  1  0.0  0.0  0.15  1.0

K Al Al Ir
K Al Al Ir 0 3 o o o 0 1 o - - 0 1 - - - 1 2 o o o 