data_ScAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlIr2
_chemical_formula_sum   'Sc1 Al1 Ir2'
_cell_volume   64.78
_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
  Sc  Sc3  1  0.7  0.7  0.69  1.0
  Al  Al0  1  0.0  0.0  0.4  1.0
  Ir  Ir1  1  0.7  0.7  0.37  1.0
  Ir  Ir2  1  0.0  0.0  0.59  1.0

data_ScAlIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAlIr2
_chemical_formula_sum   'Sc2 Al2 Ir4'
_cell_volume   129.55
_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
  Sc  Sc0  2  0.2  0.5  0.69  1.0
  Al  Al1  2  0.0  0.0  0.4  1.0
  Ir  Ir2  2  0.0  0.0  0.59  1.0
  Ir  Ir3  2  0.2  0.5  0.37  1.0

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