data_Ba2AlOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlOs
_chemical_formula_sum   'Ba2 Al1 Os1'
_cell_volume   119.31
_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  0.81  0.31  0.79  1.0
  Ba  Ba2  1  0.81  0.69  0.79  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.62  0.0  0.0  1.0

data_Ba2AlOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   103.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlOs
_chemical_formula_sum   'Ba2 Al1 Os1'
_cell_volume   119.31
_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  0.79  0.81  0.31  1.0
  Ba  Ba1  1  0.79  0.81  0.69  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  -0.0  0.62  0.0  1.0

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