data_Mo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Au
_chemical_formula_sum   'Mo2 Au1'
_cell_volume   49.54
_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
  Mo  Mo1  1  0.4  0.81  0.46  1.0
  Mo  Mo2  1  0.0  0.61  0.88  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Mo2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2Au
_chemical_formula_sum   'Mo2 Au1'
_cell_volume   49.54
_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
  Mo  Mo0  1  -0.0  0.61  0.88  1.0
  Mo  Mo1  1  0.4  0.81  0.46  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

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