data_LiCoCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   3.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoCu2
_chemical_formula_sum   'Li1 Co1 Cu2'
_cell_volume   44.78
_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
  Co  Co0  1  0.82  0.82  0.82  1.0
  Cu  Cu1  1  0.23  0.23  0.23  1.0
  Cu  Cu2  1  0.41  0.41  0.41  1.0

data_LiCoCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCoCu2
_chemical_formula_sum   'Li3 Co3 Cu6'
_cell_volume   134.33
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Co  Co1  3  0.0  0.0  0.18  1.0
  Cu  Cu2  3  0.0  0.0  0.59  1.0
  Cu  Cu3  3  0.0  0.0  0.77  1.0

Li Co Cu Cu
Li Co Cu Cu 0 1 - - - 2 3 o o o 
LiCoCu2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 1-coordinate geometry to one Co(1), three equivalent Cu(2), and four equivalent Cu(1) atoms. The Li(1)-Co(1) bond length is 1.77 Å. All Li(1)-Cu(2) bond lengths are 2.42 Å. There is one shorter (2.22 Å) and three longer (2.52 Å) Li(1)-Cu(1) bond lengths. Co(1) is bonded in a single-bond geometry to one Li(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. All Co(1)-Cu(1) bond lengths are 2.42 Å. All Co(1)-Cu(2) bond lengths are 2.42 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), three equivalent Co(1), and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.77 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Co(1), and one Cu(1) atom.