data_LiB4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   3.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB4Os
_chemical_formula_sum   'Li1 B4 Os1'
_cell_volume   44.99
_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
  Li  Li4  1  0.0  0.0  0.0  1.0
  B  B0  1  0.56  0.08  0.56  1.0
  B  B1  1  0.08  0.56  0.56  1.0
  B  B2  1  0.08  0.08  0.08  1.0
  B  B3  1  0.56  0.56  0.08  1.0
  Os  Os5  1  0.23  0.23  0.23  1.0

data_LiB4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiB4Os
_chemical_formula_sum   'Li3 B12 Os3'
_cell_volume   134.96
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  B  B1  9  0.17  0.35  0.26  1.0
  B  B2  3  0.0  0.0  0.92  1.0
  Os  Os3  3  0.0  0.0  0.77  1.0

Li B B B B Os
LiOsB4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one B(2) and nine equivalent B(1) atoms. The Li(1)-B(2) bond length is 0.81 Å. There are six shorter (2.11 Å) and three longer (2.84 Å) Li(1)-B(1) bond lengths. Os(1) is bonded in a distorted single-bond geometry to one B(2) and nine equivalent B(1) atoms. The Os(1)-B(2) bond length is 1.48 Å. There are three shorter (1.99 Å) and six longer (2.56 Å) Os(1)-B(1) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 12-coordinate geometry to three equivalent Li(1), three equivalent Os(1), two equivalent B(2), and four equivalent B(1) atoms. Both B(1)-B(2) bond lengths are 2.00 Å. There are two shorter (1.92 Å) and two longer (2.07 Å) B(1)-B(1) bond lengths. In the second B site, B(2) is bonded in a single-bond geometry to one Li(1), one Os(1), and six equivalent B(1) atoms.