data_ScPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   20.48
_cell_angle_beta   20.48
_cell_angle_gamma   20.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPb2Au
_chemical_formula_sum   'Sc1 Pb2 Au1'
_cell_volume   100.79
_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
  Pb  Pb1  1  0.0  0.0  0.06  1.0
  Pb  Pb2  1  0.0  0.0  0.71  1.0
  Au  Au0  1  0.0  0.0  0.38  1.0

data_ScPb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   3.48
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   101.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScPb2Au
_chemical_formula_sum   'Sc2 Pb4 Au2'
_cell_volume   201.58
_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  0.0  1.0
  Pb  Pb1  2  -0.0  0.0  0.94  1.0
  Pb  Pb2  2  0.0  0.0  0.29  1.0
  Au  Au3  2  -0.0  0.0  0.62  1.0

Sc Pb Pb Au