data_AlNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   132.0
_cell_angle_beta   132.0
_cell_angle_gamma   70.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiIr2
_chemical_formula_sum   'Al1 Ni1 Ir2'
_cell_volume   53.75
_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
  Ni  Ni3  1  0.0  0.88  0.89  1.0
  Ir  Ir1  1  0.88  0.0  0.89  1.0
  Ir  Ir2  1  0.0  0.0  0.79  1.0

data_AlNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   4.63
_cell_angle_alpha   114.0
_cell_angle_beta   114.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiIr2
_chemical_formula_sum   'Al1 Ni1 Ir2'
_cell_volume   53.75
_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
  Ni  Ni1  1  0.99  0.88  0.99  1.0
  Ir  Ir2  1  0.11  0.0  0.99  1.0
  Ir  Ir3  1  0.21  0.0  0.21  1.0

Al Ni Ir Ir