data_LiCu4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu4W
_chemical_formula_sum   'Li1 Cu4 W1'
_cell_volume   77.76
_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  Li4  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.23  0.54  0.23  1.0
  Cu  Cu1  1  0.54  0.23  0.23  1.0
  Cu  Cu2  1  0.54  0.54  0.54  1.0
  Cu  Cu3  1  0.23  0.23  0.54  1.0
  W  W5  1  0.08  0.08  0.08  1.0

data_LiCu4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCu4W
_chemical_formula_sum   'Li3 Cu12 W3'
_cell_volume   233.29
_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
  Cu  Cu1  9  0.1  0.21  0.66  1.0
  Cu  Cu2  3  0.0  0.0  0.46  1.0
  W  W3  3  0.0  0.0  0.92  1.0

Li Cu Cu Cu Cu W
Li Cu Cu Cu Cu W 0 5 o o o 0 3 o - - 0 3 - o - 0 3 - - o 1 4 o o o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 4 o o o 2 3 o o o 2 3 o o - 2 3 o - o 3 4 o o o 3 4 o + o 3 4 + o o 3 5 o o + 3 5 o + o 3 5 + o o 
LiWCu4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one W(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. The Li(1)-W(1) bond length is 0.96 Å. All Li(1)-Cu(1) bond lengths are 1.92 Å. All Li(1)-Cu(2) bond lengths are 3.13 Å. W(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Cu(2) atoms. All W(1)-Cu(2) bond lengths are 3.14 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one Li(1) and three equivalent Cu(2) atoms. There is one shorter (2.55 Å) and two longer (2.88 Å) Cu(1)-Cu(2) bond lengths. In the second Cu site, Cu(2) is bonded in a 15-coordinate geometry to three equivalent Li(1), three equivalent W(1), and nine equivalent Cu(1) atoms.