data_AlNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Ir
_chemical_formula_sum   'Al1 Ni2 Ir1'
_cell_volume   49.72
_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  Ni2  1  0.34  0.34  0.26  1.0
  Ni  Ni3  1  0.34  0.34  0.64  1.0
  Ir  Ir1  1  0.0  0.0  0.45  1.0

data_AlNi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlNi2Ir
_chemical_formula_sum   'Al2 Ni4 Ir2'
_cell_volume   99.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.34  0.0  0.26  1.0
  Ni  Ni2  2  0.34  0.0  0.64  1.0
  Ir  Ir3  2  0.0  0.0  0.45  1.0

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