data_LiCa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Os
_chemical_formula_sum   'Li1 Ca2 Os1'
_cell_volume   90.7
_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  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.61  0.0  0.67  1.0
  Ca  Ca1  1  0.0  0.61  0.67  1.0
  Os  Os3  1  0.61  0.61  0.0  1.0

data_LiCa2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCa2Os
_chemical_formula_sum   'Li2 Ca4 Os2'
_cell_volume   181.41
_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
  Ca  Ca1  4  0.3  0.3  0.67  1.0
  Os  Os2  2  0.11  0.5  0.0  1.0

Li Ca Ca Os
LiCa2Os crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 7-coordinate geometry to six equivalent Ca(1) and one Os(1) atom. There are a spread of Li(1)-Ca(1) bond distances ranging from 2.33-3.36 Å. The Li(1)-Os(1) bond length is 2.89 Å. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one Os(1) atom. The Ca(1)-Os(1) bond length is 2.33 Å. Os(1) is bonded in a 2-coordinate geometry to one Li(1) and two equivalent Ca(1) atoms.