data_LiCu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54
_cell_length_b   2.54
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu5
_chemical_formula_sum   'Li1 Cu5'
_cell_volume   72.73
_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  Li5  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.27  0.27  0.25  1.0
  Cu  Cu1  1  0.27  0.27  0.98  1.0
  Cu  Cu2  1  0.0  0.0  0.44  1.0
  Cu  Cu3  1  0.0  0.0  0.79  1.0
  Cu  Cu4  1  0.27  0.27  0.62  1.0

data_LiCu5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCu5
_chemical_formula_sum   'Li2 Cu10'
_cell_volume   145.46
_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
  Cu  Cu1  2  0.0  0.0  0.44  1.0
  Cu  Cu2  2  0.0  0.0  0.79  1.0
  Cu  Cu3  2  0.27  0.0  0.25  1.0
  Cu  Cu4  2  0.27  0.0  0.62  1.0
  Cu  Cu5  2  0.27  0.0  0.98  1.0

Li Cu Cu Cu Cu Cu
LiCu5 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), and one Cu(4) atom. The Li(1)-Cu(1) bond length is 3.02 Å. The Li(1)-Cu(2) bond length is 1.02 Å. The Li(1)-Cu(4) bond length is 2.31 Å. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one Li(1), one Cu(3), and four equivalent Cu(1) atoms. The Cu(1)-Cu(3) bond length is 2.26 Å. All Cu(1)-Cu(1) bond lengths are 2.54 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one Li(1) and one Cu(4) atom. The Cu(2)-Cu(4) bond length is 2.26 Å. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(5), and four equivalent Cu(3) atoms. The Cu(3)-Cu(5) bond length is 2.24 Å. All Cu(3)-Cu(3) bond lengths are 2.54 Å. In the fourth Cu site, Cu(4) is bonded in a 7-coordinate geometry to one Li(1), one Cu(2), one Cu(5), and four equivalent Cu(4) atoms. The Cu(4)-Cu(5) bond length is 2.24 Å. All Cu(4)-Cu(4) bond lengths are 2.54 Å. In the fifth Cu site, Cu(5) is bonded in a 6-coordinate geometry to one Cu(3), one Cu(4), and four equivalent Cu(5) atoms. All Cu(5)-Cu(5) bond lengths are 2.54 Å.