data_SrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   139.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAu
_chemical_formula_sum   'Sr2 Au2'
_cell_volume   120.8
_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
  Sr  Sr2  1  0.15  0.77  0.61  1.0
  Sr  Sr3  1  0.15  0.23  0.2  1.0
  Au  Au0  1  0.15  0.09  0.61  1.0
  Au  Au1  1  0.15  0.91  0.2  1.0

data_SrAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.29
_cell_length_b   4.82
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   110.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrAu
_chemical_formula_sum   'Sr2 Au2'
_cell_volume   120.8
_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
  Sr  Sr0  2  0.23  0.7  0.73  1.0
  Au  Au1  2  0.09  0.3  0.59  1.0

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