data_SrMoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   5.07
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMoAu2
_chemical_formula_sum   'Sr1 Mo1 Au2'
_cell_volume   84.1
_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
  Sr  Sr3  1  0.0  0.0  0.91  1.0
  Mo  Mo2  1  0.0  0.54  0.2  1.0
  Au  Au0  1  0.57  0.54  0.31  1.0
  Au  Au1  1  0.57  0.0  0.52  1.0

data_SrMoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.07
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMoAu2
_chemical_formula_sum   'Sr1 Mo1 Au2'
_cell_volume   84.1
_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
  Sr  Sr0  1  0.0  0.0  0.91  1.0
  Mo  Mo1  1  0.0  0.54  0.2  1.0
  Au  Au2  1  0.57  0.0  0.52  1.0
  Au  Au3  1  0.57  0.54  0.31  1.0

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