data_MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   5.17
_cell_angle_alpha   96.47
_cell_angle_beta   96.47
_cell_angle_gamma   31.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAu
_chemical_formula_sum   'Mo2 Au2'
_cell_volume   66.6
_cell_formula_units_Z   2
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
  Mo  Mo2  1  0.53  0.0  0.61  1.0
  Mo  Mo3  1  0.4  0.0  0.53  1.0
  Au  Au0  1  0.94  0.0  0.93  1.0
  Au  Au1  1  0.98  0.0  0.21  1.0

data_MoAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.72
_cell_length_b   4.96
_cell_length_c   5.17
_cell_angle_alpha   96.47
_cell_angle_beta   90.0
_cell_angle_gamma   105.93
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoAu
_chemical_formula_sum   'Mo2 Au2'
_cell_volume   66.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mo  Mo0  2  0.0  0.43  0.96  1.0
  Au  Au1  2  0.0  0.02  0.64  1.0

Mo Mo Au Au
Mo Mo Au Au 0 1 o o o 2 3 o o + 