data_LiCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   6.05
_cell_angle_alpha   102.21
_cell_angle_beta   102.21
_cell_angle_gamma   27.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo
_chemical_formula_sum   'Li3 Co3'
_cell_volume   71.79
_cell_formula_units_Z   3
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  Li3  1  0.44  0.0  0.04  1.0
  Li  Li4  1  0.85  0.0  0.22  1.0
  Li  Li5  1  0.73  0.0  0.25  1.0
  Co  Co0  1  0.33  0.0  0.07  1.0
  Co  Co1  1  0.08  0.0  0.04  1.0
  Co  Co2  1  0.06  0.0  0.17  1.0

data_LiCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.43
_cell_length_b   5.15
_cell_length_c   6.05
_cell_angle_alpha   102.21
_cell_angle_beta   90.0
_cell_angle_gamma   103.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo
_chemical_formula_sum   'Li3 Co3'
_cell_volume   71.79
_cell_formula_units_Z   3
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  0.15  0.78  1.0
  Li  Li1  1  0.0  0.27  0.75  1.0
  Li  Li2  1  0.0  0.56  0.96  1.0
  Co  Co3  1  0.0  0.67  0.93  1.0
  Co  Co4  1  0.0  0.92  0.96  1.0
  Co  Co5  1  0.0  0.94  0.83  1.0

Li Li Li Co Co Co
LiCo1 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiCo1 cluster. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Li(3) and one Co(1) atom. The Li(1)-Li(3) bond length is 1.74 Å. The Li(1)-Co(1) bond length is 0.62 Å. In the second Li site, Li(2) is bonded in a distorted linear geometry to one Li(3) and one Co(3) atom. The Li(2)-Li(3) bond length is 0.68 Å. The Li(2)-Co(3) bond length is 1.19 Å. In the third Li site, Li(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Li(2) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to one Li(1) atom. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to one Co(3) atom. The Co(2)-Co(3) bond length is 0.77 Å. In the third Co site, Co(3) is bonded in a bent 120 degrees geometry to one Li(2) and one Co(2) atom.