data_Sc2IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   30.11
_cell_angle_beta   30.11
_cell_angle_gamma   30.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2IrAu
_chemical_formula_sum   'Sc2 Ir1 Au1'
_cell_volume   83.58
_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  Sc2  1  0.0  0.0  0.25  1.0
  Sc  Sc3  1  0.0  0.0  0.38  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0

data_Sc2IrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.49
_cell_length_b   3.75
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2IrAu
_chemical_formula_sum   'Sc4 Ir2 Au2'
_cell_volume   167.16
_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  -0.0  0.0  0.62  1.0
  Sc  Sc1  2  -0.0  0.0  0.75  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  -0.0  0.0  0.68  1.0

Sc Sc Ir Au
Sc Sc Ir Au 0 3 o o o 0 2 o o o 1 3 o o o 