data_ScMoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   155.98
_cell_angle_beta   155.98
_cell_angle_gamma   34.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoAu
_chemical_formula_sum   'Sc1 Mo1 Au1'
_cell_volume   53.74
_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  0.77  1.0
  Mo  Mo1  1  0.0  0.0  0.41  1.0
  Au  Au0  1  0.0  0.0  0.1  1.0

data_ScMoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   107.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMoAu
_chemical_formula_sum   'Sc2 Mo2 Au2'
_cell_volume   107.48
_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  0.27  0.5  0.77  1.0
  Mo  Mo1  2  0.41  0.0  0.41  1.0
  Au  Au2  2  0.1  0.0  0.1  1.0

Sc Mo Au
Sc Mo Au 0 0 + o + 0 0 o + + 0 1 o o o 0 2 o o + 1 2 o o o 