data_ScIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIrAu2
_chemical_formula_sum   'Sc1 Ir1 Au2'
_cell_volume   69.02
_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  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.05  0.05  1.0
  Au  Au0  1  0.05  0.0  0.05  1.0
  Au  Au1  1  0.0  0.0  0.1  1.0

data_ScIrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.02
_cell_angle_alpha   114.14
_cell_angle_beta   114.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIrAu2
_chemical_formula_sum   'Sc1 Ir1 Au2'
_cell_volume   69.02
_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  Sc0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  1.0  0.05  1.0  1.0
  Au  Au2  1  0.05  1.0  1.0  1.0
  Au  Au3  1  0.1  0.1  0.1  1.0

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