data_Ba2BOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   8.21
_cell_angle_alpha   98.5
_cell_angle_beta   98.5
_cell_angle_gamma   44.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BOs
_chemical_formula_sum   'Ba2 B1 Os1'
_cell_volume   113.09
_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  0.15  0.0  0.11  1.0
  Ba  Ba2  1  0.82  0.0  0.99  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.48  0.0  0.05  1.0

data_Ba2BOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.47
_cell_length_c   8.21
_cell_angle_alpha   98.5
_cell_angle_beta   90.0
_cell_angle_gamma   112.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BOs
_chemical_formula_sum   'Ba2 B1 Os1'
_cell_volume   113.09
_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  0.18  0.01  1.0
  Ba  Ba1  1  0.0  0.85  0.89  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.52  0.95  1.0

Ba Ba B Os
Ba Ba B Os 0 2 o o o 0 3 o o o 1 2 + o + 1 3 o o + 