data_As2OsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.62
_cell_angle_alpha   20.56
_cell_angle_beta   20.56
_cell_angle_gamma   20.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2OsAu
_chemical_formula_sum   'As2 Os1 Au1'
_cell_volume   69.16
_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
  As  As0  1  0.0  0.0  0.73  1.0
  As  As1  1  0.0  0.0  0.58  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.0  0.66  1.0

data_As2OsAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   101.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As2OsAu
_chemical_formula_sum   'As4 Os2 Au2'
_cell_volume   138.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.27  1.0
  As  As1  2  0.0  0.0  0.42  1.0
  Os  Os2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.34  1.0

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