data_CuC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuC5
_chemical_formula_sum   'Cu1 C5'
_cell_volume   52.83
_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
  Cu  Cu5  1  0.47  0.47  0.47  1.0
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.04  0.04  0.04  1.0
  C  C2  1  0.91  0.04  0.91  1.0
  C  C3  1  0.91  0.91  0.04  1.0
  C  C4  1  0.04  0.91  0.91  1.0

data_CuC5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuC5
_chemical_formula_sum   'Cu3 C15'
_cell_volume   158.49
_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
  Cu  Cu0  3  0.0  0.0  0.53  1.0
  C  C1  9  0.04  0.09  0.04  1.0
  C  C2  3  0.0  0.0  0.0  1.0
  C  C3  3  0.0  0.0  0.96  1.0

Cu C C C C C
Cu C C C C C 0 5 o - o 0 5 o o - 0 5 o o o 0 5 + - - 0 5 + - o 0 5 + o - 0 3 - o o 0 3 - + - 0 3 - + o 0 3 o o - 0 3 o o o 0 3 o + - 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 4 - - + 0 4 - o o 0 4 - o + 0 4 o - o 0 4 o - + 0 4 o o o 1 4 - - o 1 3 - o - 1 5 o - - 1 2 o o o 3 4 o - + 3 5 + - o 4 5 + o - 
CuC5 crystallizes in the trigonal R3m space group. Cu(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form corner-sharing CuC6 octahedra. The corner-sharing octahedral tilt angles are 72°. All Cu(1)-C(2) bond lengths are 2.60 Å. All Cu(1)-C(3) bond lengths are 2.65 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one C(2) and three equivalent C(3) atoms. The C(1)-C(2) bond length is 0.45 Å. All C(1)-C(3) bond lengths are 0.55 Å. In the second C site, C(2) is bonded in a single-bond geometry to three equivalent Cu(1) and one C(1) atom. In the third C site, C(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom.