data_ScAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.23
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAsAu2
_chemical_formula_sum   'Sc1 As1 Au2'
_cell_volume   78.32
_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
  As  As0  1  0.29  0.0  0.63  1.0
  Au  Au1  1  0.44  0.11  0.9  1.0
  Au  Au2  1  0.66  0.11  0.35  1.0

data_ScAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.23
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAsAu2
_chemical_formula_sum   'Sc1 As1 Au2'
_cell_volume   78.32
_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
  As  As1  1  0.29  0.0  0.63  1.0
  Au  Au2  1  0.44  0.11  0.9  1.0
  Au  Au3  1  0.66  0.11  0.35  1.0

Sc As Au Au
Sc As Au Au 0 2 - o - 0 2 o o - 0 3 o o o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 - o o 2 3 o o + 