data_BaLiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiOs2
_chemical_formula_sum   'Ba1 Li1 Os2'
_cell_volume   83.72
_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  0.6  0.6  0.95  1.0
  Li  Li1  1  0.0  0.0  0.77  1.0
  Os  Os2  1  0.6  0.6  0.19  1.0
  Os  Os3  1  0.0  0.0  0.36  1.0

data_BaLiOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLiOs2
_chemical_formula_sum   'Ba2 Li2 Os4'
_cell_volume   167.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.1  0.5  0.95  1.0
  Li  Li1  2  0.0  0.0  0.77  1.0
  Os  Os2  2  0.0  0.0  0.36  1.0
  Os  Os3  2  0.1  0.5  0.19  1.0

Ba Li Os Os
Ba Li Os Os 0 1 + + o 0 1 + o o 0 1 o + o 0 1 o o o 0 2 o o + 2 3 + + o 2 3 + o o 2 3 o + o 
LiBaOs2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Os(2) atom. There are a spread of Li(1)-Ba(1) bond distances ranging from 2.33-3.08 Å. The Li(1)-Os(2) bond length is 3.38 Å. Ba(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and one Os(1) atom. The Ba(1)-Os(1) bond length is 1.95 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a single-bond geometry to one Ba(1) and one Os(2) atom. The Os(1)-Os(2) bond length is 2.28 Å. In the second Os site, Os(2) is bonded in a 2-coordinate geometry to one Li(1) and one Os(1) atom.