data_ScMoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   130.74
_cell_angle_beta   130.74
_cell_angle_gamma   72.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoAu2
_chemical_formula_sum   'Sc1 Mo1 Au2'
_cell_volume   71.45
_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
  Mo  Mo2  1  0.0  0.0  0.06  1.0
  Au  Au0  1  0.0  0.1  0.03  1.0
  Au  Au1  1  0.1  0.0  0.03  1.0

data_ScMoAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   126.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMoAu2
_chemical_formula_sum   'Sc2 Mo2 Au4'
_cell_volume   142.89
_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
  Mo  Mo1  2  0.0  0.0  0.06  1.0
  Au  Au2  4  0.45  0.45  0.94  1.0

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