data_BaAlOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   6.5
_cell_angle_alpha   98.74
_cell_angle_beta   98.74
_cell_angle_gamma   36.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlOs2
_chemical_formula_sum   'Ba1 Al1 Os2'
_cell_volume   86.99
_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  1.0  0.0  0.21  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.34  0.0  0.94  1.0
  Os  Os3  1  0.66  0.0  0.48  1.0

data_BaAlOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.76
_cell_length_c   6.5
_cell_angle_alpha   98.74
_cell_angle_beta   90.0
_cell_angle_gamma   108.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlOs2
_chemical_formula_sum   'Ba1 Al1 Os2'
_cell_volume   86.99
_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  0.79  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.34  0.52  1.0
  Os  Os3  1  0.0  0.66  0.06  1.0

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