data_LiCaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   40.12
_cell_angle_beta   40.12
_cell_angle_gamma   40.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaCu2
_chemical_formula_sum   'Li1 Ca1 Cu2'
_cell_volume   73.74
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.01  1.0
  Cu  Cu1  1  0.0  0.0  0.81  1.0
  Cu  Cu2  1  0.0  0.0  0.22  1.0

data_LiCaCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   3.99
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   113.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCaCu2
_chemical_formula_sum   'Li2 Ca2 Cu4'
_cell_volume   147.48
_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  2  0.0  0.0  0.99  1.0
  Cu  Cu2  2  0.0  0.0  0.19  1.0
  Cu  Cu3  2  0.0  0.0  0.78  1.0

Li Ca Cu Cu
Li Ca Cu Cu 0 1 o o o 0 2 o o - 0 3 o o o 1 2 o o - 1 3 o o o 
LiCaCu2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiCaCu2 clusters. Li(1) is bonded in a linear geometry to one Ca(1) and one Cu(1) atom. The Li(1)-Ca(1) bond length is 0.08 Å. The Li(1)-Cu(1) bond length is 1.13 Å. Ca(1) is bonded in a linear geometry to one Li(1) and one Cu(2) atom. The Ca(1)-Cu(2) bond length is 1.21 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Li(1) atom. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Ca(1) atom.