data_AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   3.86
_cell_angle_alpha   98.57
_cell_angle_beta   98.57
_cell_angle_gamma   34.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsAu
_chemical_formula_sum   'As2 Au2'
_cell_volume   82.75
_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
  As  As0  1  0.28  0.0  0.73  1.0
  As  As1  1  0.94  0.0  0.08  1.0
  Au  Au2  1  0.83  0.0  0.6  1.0
  Au  Au3  1  0.39  0.0  0.21  1.0

data_AsAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.67
_cell_length_b   3.86
_cell_length_c   6.19
_cell_angle_alpha   98.57
_cell_angle_beta   107.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AsAu
_chemical_formula_sum   'As2 Au2'
_cell_volume   82.75
_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
  As  As0  2  0.0  0.33  0.17  1.0
  Au  Au1  2  0.0  0.19  0.72  1.0

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