data_LiZrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCo2
_chemical_formula_sum   'Li1 Zr1 Co2'
_cell_volume   52.41
_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
  Zr  Zr3  1  0.0  0.0  0.82  1.0
  Co  Co0  1  0.94  0.0  0.06  1.0
  Co  Co1  1  0.94  0.0  0.57  1.0

data_LiZrCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCo2
_chemical_formula_sum   'Li1 Zr1 Co2'
_cell_volume   52.41
_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
  Zr  Zr1  1  0.0  0.0  0.82  1.0
  Co  Co2  1  0.94  0.0  0.06  1.0
  Co  Co3  1  0.94  0.0  0.57  1.0

Li Zr Co Co
Li Zr Co Co 0 2 - o o 0 1 o o - 1 3 - o o 
LiZrCo2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiZrCo2 cluster. Li(1) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one Co(1) atom. The Li(1)-Zr(1) bond length is 1.04 Å. The Li(1)-Co(1) bond length is 0.38 Å. Zr(1) is bonded in a linear geometry to one Li(1) and one Co(2) atom. The Zr(1)-Co(2) bond length is 1.38 Å. There are two 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 single-bond geometry to one Zr(1) atom.