data_Al2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   136.26
_cell_angle_beta   136.26
_cell_angle_gamma   63.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiIr
_chemical_formula_sum   'Al2 Ni1 Ir1'
_cell_volume   53.24
_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  0.8  0.05  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.11  1.0
  Ir  Ir2  1  0.8  0.0  0.05  1.0

data_Al2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   4.83
_cell_angle_alpha   111.87
_cell_angle_beta   111.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiIr
_chemical_formula_sum   'Al2 Ni1 Ir1'
_cell_volume   53.24
_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
  Al  Al1  1  0.75  0.8  0.75  1.0
  Ni  Ni2  1  0.89  0.0  0.89  1.0
  Ir  Ir3  1  0.95  0.0  0.75  1.0

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