data_Lu6Cu23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   8.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu6Cu23
_chemical_formula_sum   'Lu6 Cu23'
_cell_volume   424.97
_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
  Lu  Lu0  1  0.97  0.97  0.5  1.0
  Lu  Lu1  1  0.97  0.44  0.97  1.0
  Lu  Lu2  1  0.44  0.97  0.97  1.0
  Lu  Lu3  1  0.97  0.97  0.44  1.0
  Lu  Lu4  1  0.97  0.5  0.97  1.0
  Lu  Lu5  1  0.5  0.97  0.97  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.98  0.98  0.0  1.0
  Cu  Cu8  1  0.98  0.97  0.98  1.0
  Cu  Cu9  1  0.97  0.98  0.98  1.0
  Cu  Cu10  1  0.98  0.98  0.97  1.0
  Cu  Cu11  1  0.98  0.0  0.98  1.0
  Cu  Cu12  1  0.0  0.98  0.98  1.0
  Cu  Cu13  1  0.41  0.41  0.49  1.0
  Cu  Cu14  1  0.41  0.49  0.41  1.0
  Cu  Cu15  1  0.49  0.41  0.41  1.0
  Cu  Cu16  1  0.49  0.49  0.49  1.0
  Cu  Cu17  1  0.52  0.52  0.45  1.0
  Cu  Cu18  1  0.52  0.45  0.52  1.0
  Cu  Cu19  1  0.45  0.52  0.52  1.0
  Cu  Cu20  1  0.45  0.45  0.45  1.0
  Cu  Cu21  1  0.88  0.88  0.02  1.0
  Cu  Cu22  1  0.88  0.02  0.88  1.0
  Cu  Cu23  1  0.02  0.88  0.88  1.0
  Cu  Cu24  1  0.02  0.02  0.02  1.0
  Cu  Cu25  1  0.05  0.05  0.91  1.0
  Cu  Cu26  1  0.05  0.91  0.05  1.0
  Cu  Cu27  1  0.91  0.05  0.05  1.0
  Cu  Cu28  1  0.91  0.91  0.91  1.0

data_Lu6Cu23
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   20.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Lu6Cu23
_chemical_formula_sum   'Lu18 Cu69'
_cell_volume   1274.9
_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
  Lu  Lu0  9  0.02  0.51  0.54  1.0
  Lu  Lu1  9  0.18  0.35  0.86  1.0
  Cu  Cu2  9  0.01  0.99  0.01  1.0
  Cu  Cu3  9  0.01  0.01  0.02  1.0
  Cu  Cu4  9  0.02  0.05  0.56  1.0
  Cu  Cu5  9  0.05  0.95  0.07  1.0
  Cu  Cu6  9  0.05  0.02  0.5  1.0
  Cu  Cu7  9  0.09  0.05  0.99  1.0
  Cu  Cu8  3  0.0  0.0  -0.0  1.0
  Cu  Cu9  3  0.0  0.0  0.09  1.0
  Cu  Cu10  3  0.0  0.0  0.51  1.0
  Cu  Cu11  3  0.0  0.0  0.55  1.0
  Cu  Cu12  3  0.0  0.0  0.98  1.0

Lu Lu Lu Lu Lu Lu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu
Lu Lu Lu Lu Lu Lu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu 0 3 o o o 1 4 o o o 2 5 o o o 6 12 o - - 6 7 - - o 6 11 - o - 6 24 o o o 6 25 o o - 6 26 o - o 6 27 - o o 7 11 o + - 7 12 + o - 7 25 + + - 7 26 + o o 7 27 o + o 8 9 o o o 8 10 o o o 8 26 + o + 9 10 o o o 9 27 o + + 10 25 + + o 11 12 + - o 11 25 + o o 11 26 + - + 11 27 o o + 12 25 o + o 12 26 o o + 12 27 - + + 13 20 o o o 14 20 o o o 15 20 o o o 16 19 o o o 16 18 o o o 16 17 o o o 21 28 o o - 22 28 o - o 23 28 - o o 24 25 o o - 24 26 o - o 24 27 - o o 
(Lu)6(Cu)23 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three dtxsid80216900 molecules, nine lutetium molecules, and twelve Cu clusters. In three of the Cu clusters, there are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Cu(9), three equivalent Cu(10), and three equivalent Cu(2) atoms. The Cu(1)-Cu(9) bond length is 0.44 Å. All Cu(1)-Cu(10) bond lengths are 0.70 Å. All Cu(1)-Cu(2) bond lengths are 0.24 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Cu(1) and two equivalent Cu(2) atoms. Both Cu(2)-Cu(2) bond lengths are 0.14 Å. In the third Cu site, Cu(9) is bonded in a single-bond geometry to one Cu(1) atom. In the fourth Cu site, Cu(10) is bonded in a distorted single-bond geometry to one Cu(1) atom. In nine of the Cu clusters, there are two inequivalent Cu sites. In the first Cu site, Cu(4,6) is bonded in a single-bond geometry to one Cu(5,7) atom. The Cu(4,6)-Cu(5,7) bond length is 0.39 Å. In the second Cu site, Cu(5,7) is bonded in a 3-coordinate geometry to three equivalent Cu(4,6) atoms.