data_LiCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Br
_chemical_formula_sum   'Li1 Cu2 Br1'
_cell_volume   64.99
_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  0.09  1.0
  Cu  Cu1  1  0.0  0.0  0.75  1.0
  Cu  Cu2  1  0.16  0.0  0.76  1.0
  Br  Br0  1  0.16  0.0  0.99  1.0

data_LiCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Br
_chemical_formula_sum   'Li1 Cu2 Br1'
_cell_volume   64.99
_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  0.0  0.09  1.0
  Cu  Cu1  1  0.0  0.0  0.75  1.0
  Cu  Cu2  1  0.16  0.0  0.76  1.0
  Br  Br3  1  0.16  0.0  0.99  1.0

Li Cu Cu Br
Li Cu Cu Br 0 3 o o - 1 2 o o o 
LiCu2Br is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiCu2Br cluster. Li(1) is bonded in a single-bond geometry to one Br(1) atom. The Li(1)-Br(1) bond length is 0.81 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Cu(2) and one Br(1) atom. The Cu(1)-Cu(2) bond length is 0.54 Å. The Cu(1)-Br(1) bond length is 1.62 Å. In the second Cu site, Cu(2) is bonded in a water-like geometry to one Cu(1) and one Br(1) atom. The Cu(2)-Br(1) bond length is 1.46 Å. Br(1) is bonded in a distorted single-bond geometry to one Li(1), one Cu(1), and one Cu(2) atom.