data_Li2CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.31
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   33.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCu
_chemical_formula_sum   'Li2 Cr1 Cu1'
_cell_volume   58.91
_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  0.01  0.0  0.87  1.0
  Li  Li3  1  0.17  0.0  0.07  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.09  0.0  0.97  1.0

data_Li2CrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.31
_cell_length_c   5.19
_cell_angle_alpha   112.91
_cell_angle_beta   106.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCu
_chemical_formula_sum   'Li2 Cr1 Cu1'
_cell_volume   58.91
_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  0.07  0.17  1.0
  Li  Li1  1  0.0  0.87  0.01  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.97  0.09  1.0

Li Li Cr Cu
Li2CrCu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2CrCu cluster. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Cr(1) and one Cu(1) atom. The Li(1)-Cr(1) bond length is 0.57 Å. The Li(1)-Cu(1) bond length is 0.48 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Cu(1) atom. The Li(2)-Cu(1) bond length is 0.48 Å. Cr(1) is bonded in a distorted single-bond geometry to one Li(1) and one Cu(1) atom. The Cr(1)-Cu(1) bond length is 0.53 Å. Cu(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Cr(1) atom.