data_LiZr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.27
_cell_angle_alpha   90.88
_cell_angle_beta   90.88
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Co
_chemical_formula_sum   'Li1 Zr2 Co1'
_cell_volume   67.53
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.56  0.62  0.63  1.0
  Zr  Zr3  1  0.56  0.38  0.63  1.0
  Co  Co0  1  0.19  0.0  0.0  1.0

data_LiZr2Co
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.27
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiZr2Co
_chemical_formula_sum   'Li1 Zr2 Co1'
_cell_volume   67.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.63  0.38  0.56  1.0
  Co  Co2  1  0.0  0.0  0.19  1.0

Li Zr Zr Co
Li Zr Zr Co 0 3 o o o 1 2 o o o 
LiZr2Co crystallizes in the monoclinic Pm space group. Li(1) is bonded in a single-bond geometry to four equivalent Zr(1) and one Co(1) atom. There are two shorter (2.89 Å) and two longer (3.38 Å) Li(1)-Zr(1) bond lengths. The Li(1)-Co(1) bond length is 0.87 Å. Zr(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Zr(1), and two equivalent Co(1) atoms. The Zr(1)-Zr(1) bond length is 1.08 Å. There is one shorter (2.70 Å) and one longer (3.16 Å) Zr(1)-Co(1) bond length. Co(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Zr(1) atoms.