data_LiOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiOs3
_chemical_formula_sum   'Li1 Os3'
_cell_volume   52.62
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.44  0.44  0.45  1.0
  Os  Os2  1  0.0  0.0  0.19  1.0
  Os  Os3  1  0.44  0.44  0.92  1.0

data_LiOs3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiOs3
_chemical_formula_sum   'Li2 Os6'
_cell_volume   105.24
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Os  Os1  2  0.0  0.0  0.19  1.0
  Os  Os2  2  0.44  0.0  0.45  1.0
  Os  Os3  2  0.44  0.0  0.92  1.0

Li Os Os Os
Li Os Os Os 0 2 o o o 0 3 o o - 0 3 o - - 0 3 - o - 0 3 - - - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 1 3 o o o 
LiOs3 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted single-bond geometry to one Os(2) and four equivalent Os(3) atoms. The Li(1)-Os(2) bond length is 1.18 Å. There are a spread of Li(1)-Os(3) bond distances ranging from 1.85-2.35 Å. There are three inequivalent Os sites. In the first Os site, Os(1) is bonded in a 9-coordinate geometry to one Os(3), four equivalent Os(1), and four equivalent Os(2) atoms. The Os(1)-Os(3) bond length is 2.98 Å. All Os(1)-Os(1) bond lengths are 2.87 Å. There are a spread of Os(1)-Os(2) bond distances ranging from 2.46-2.85 Å. In the second Os site, Os(2) is bonded in a single-bond geometry to one Li(1) and four equivalent Os(1) atoms. In the third Os site, Os(3) is bonded in a 4-coordinate geometry to four equivalent Li(1) and one Os(1) atom.