data_Sc2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.93
_cell_angle_alpha   106.38
_cell_angle_beta   106.38
_cell_angle_gamma   33.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoAu
_chemical_formula_sum   'Sc2 Mo1 Au1'
_cell_volume   76.82
_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  0.06  0.0  0.3  1.0
  Sc  Sc3  1  0.43  0.0  0.22  1.0
  Mo  Mo1  1  0.63  0.0  0.92  1.0
  Au  Au0  1  0.28  0.0  0.63  1.0

data_Sc2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.93
_cell_length_c   5.42
_cell_angle_alpha   106.38
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoAu
_chemical_formula_sum   'Sc2 Mo1 Au1'
_cell_volume   76.82
_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  0.22  0.43  1.0
  Sc  Sc1  1  0.0  0.3  0.06  1.0
  Mo  Mo2  1  0.0  0.92  0.63  1.0
  Au  Au3  1  0.0  0.63  0.28  1.0

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