data_BaSb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   149.78
_cell_angle_beta   122.41
_cell_angle_gamma   66.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2Os
_chemical_formula_sum   'Ba1 Sb2 Os1'
_cell_volume   111.06
_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  0.0  1.0
  Sb  Sb2  1  0.67  0.0  0.3  1.0
  Sb  Sb3  1  0.0  0.09  0.07  1.0
  Os  Os1  1  0.0  0.0  0.37  1.0

data_BaSb2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   6.18
_cell_length_c   6.42
_cell_angle_alpha   118.79
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2Os
_chemical_formula_sum   'Ba1 Sb2 Os1'
_cell_volume   111.06
_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  0.0  1.0
  Sb  Sb1  1  0.0  0.3  0.63  1.0
  Sb  Sb2  1  0.91  0.98  0.98  1.0
  Os  Os3  1  0.0  0.37  0.37  1.0

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