data_Sc2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoAu
_chemical_formula_sum   'Sc2 Mo1 Au1'
_cell_volume   78.05
_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  0.47  0.47  0.77  1.0
  Sc  Sc3  1  0.0  0.0  0.52  1.0
  Mo  Mo1  1  0.0  0.0  0.64  1.0
  Au  Au0  1  0.47  0.47  0.59  1.0

data_Sc2MoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2MoAu
_chemical_formula_sum   'Sc4 Mo2 Au2'
_cell_volume   156.1
_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  0.52  1.0
  Sc  Sc1  2  0.47  0.0  0.77  1.0
  Mo  Mo2  2  0.0  0.0  0.64  1.0
  Au  Au3  2  0.47  0.0  0.59  1.0

Sc Sc Mo Au
Sc Sc Mo Au 0 3 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 o o o 2 3 o - o 2 3 - o o 2 3 - - o 