data_Li2CaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   5.02
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaOs
_chemical_formula_sum   'Li2 Ca1 Os1'
_cell_volume   74.58
_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  Li1  1  0.41  0.51  0.0  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.41  0.0  0.62  1.0
  Os  Os3  1  0.0  0.51  0.62  1.0

data_Li2CaOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.02
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaOs
_chemical_formula_sum   'Li2 Ca1 Os1'
_cell_volume   74.58
_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
  Li  Li1  1  0.41  0.51  0.0  1.0
  Ca  Ca2  1  0.41  0.0  0.62  1.0
  Os  Os3  1  -0.0  0.51  0.62  1.0

Li Li Ca Os
Li Li Ca Os 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o o - 0 3 + o - 0 0 + o o 1 2 - o - 1 2 o o - 1 1 + o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 2 + o o 3 3 + o o 
Li2CaOs crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to four equivalent Li(2) and two equivalent Os(1) atoms. There are a spread of Li(1)-Li(2) bond distances ranging from 2.72-3.06 Å. There is one shorter (2.30 Å) and one longer (2.58 Å) Li(1)-Os(1) bond length. In the second Li site, Li(2) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Li(1), four equivalent Ca(1), and two equivalent Os(1) atoms. Both Li(2)-Li(2) bond lengths are 2.83 Å. There are a spread of Li(2)-Ca(1) bond distances ranging from 2.30-3.66 Å. There is one shorter (3.15 Å) and one longer (3.24 Å) Li(2)-Os(1) bond length. Ca(1) is bonded in a 6-coordinate geometry to four equivalent Li(2) and four equivalent Os(1) atoms. There are a spread of Ca(1)-Os(1) bond distances ranging from 2.72-3.06 Å. Os(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and four equivalent Ca(1) atoms.