data_BaOs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   140.78
_cell_angle_beta   119.92
_cell_angle_gamma   74.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaOs2Au
_chemical_formula_sum   'Ba1 Os2 Au1'
_cell_volume   101.34
_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
  Ba  Ba1  1  0.0  0.0  0.29  1.0
  Os  Os2  1  0.0  0.87  0.85  1.0
  Os  Os3  1  0.0  0.0  0.1  1.0
  Au  Au0  1  0.0  0.87  0.49  1.0

data_BaOs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   60.08
_cell_angle_beta   70.39
_cell_angle_gamma   70.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaOs2Au
_chemical_formula_sum   'Ba1 Os2 Au1'
_cell_volume   101.34
_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
  Ba  Ba0  1  0.0  0.0  0.29  1.0
  Os  Os1  1  0.0  0.0  0.1  1.0
  Os  Os2  1  0.87  0.0  0.98  1.0
  Au  Au3  1  0.87  0.0  0.62  1.0

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