data_ScAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   136.24
_cell_angle_beta   134.59
_cell_angle_gamma   64.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAu2
_chemical_formula_sum   'Sc1 Au2'
_cell_volume   54.82
_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  0.0  1.0
  Au  Au0  1  0.0  0.0  0.73  1.0
  Au  Au1  1  0.0  0.0  0.43  1.0

data_ScAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.73
_cell_length_c   4.83
_cell_angle_alpha   112.7
_cell_angle_beta   111.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAu2
_chemical_formula_sum   'Sc1 Au2'
_cell_volume   54.82
_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
  Au  Au1  1  0.0  0.43  0.43  1.0
  Au  Au2  1  0.0  0.73  0.73  1.0

Sc Au Au
Sc Au Au 0 1 o o - 1 2 o o o 