data_ScAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   151.54
_cell_angle_beta   151.54
_cell_angle_gamma   40.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAu3
_chemical_formula_sum   'Sc2 Au6'
_cell_volume   148.67
_cell_formula_units_Z   2
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  Sc6  1  0.0  0.0  0.05  1.0
  Sc  Sc7  1  0.0  0.0  0.25  1.0
  Au  Au0  1  0.0  0.14  0.0  1.0
  Au  Au1  1  0.0  0.0  0.01  1.0
  Au  Au2  1  0.0  0.0  0.29  1.0
  Au  Au3  1  0.0  0.14  0.07  1.0
  Au  Au4  1  0.14  0.0  0.07  1.0
  Au  Au5  1  0.14  0.0  0.0  1.0

data_ScAu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   110.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAu3
_chemical_formula_sum   'Sc4 Au12'
_cell_volume   297.35
_cell_formula_units_Z   4
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  0.05  0.0  0.05  1.0
  Sc  Sc1  2  0.25  0.0  0.25  1.0
  Au  Au2  4  0.01  0.07  0.94  1.0
  Au  Au3  4  0.43  0.43  0.86  1.0
  Au  Au4  2  0.01  0.0  0.01  1.0
  Au  Au5  2  0.29  0.0  0.29  1.0

Sc Sc Au Au Au Au Au Au