data_Cu12C17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu12C17
_chemical_formula_sum   'Cu12 C17'
_cell_volume   253.04
_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  Cu17  1  0.28  0.25  0.75  1.0
  Cu  Cu18  1  0.28  0.75  0.25  1.0
  Cu  Cu19  1  0.69  0.25  0.25  1.0
  Cu  Cu20  1  0.71  0.73  0.73  1.0
  Cu  Cu21  1  0.25  0.25  0.69  1.0
  Cu  Cu22  1  0.73  0.73  0.71  1.0
  Cu  Cu23  1  0.25  0.75  0.28  1.0
  Cu  Cu24  1  0.75  0.25  0.28  1.0
  Cu  Cu25  1  0.25  0.28  0.75  1.0
  Cu  Cu26  1  0.75  0.28  0.25  1.0
  Cu  Cu27  1  0.73  0.71  0.73  1.0
  Cu  Cu28  1  0.25  0.69  0.25  1.0
  C  C0  1  0.64  0.48  0.52  1.0
  C  C1  1  0.64  0.52  0.48  1.0
  C  C2  1  0.35  0.47  0.47  1.0
  C  C3  1  0.33  0.52  0.52  1.0
  C  C4  1  0.47  0.47  0.35  1.0
  C  C5  1  0.52  0.52  0.33  1.0
  C  C6  1  0.48  0.52  0.64  1.0
  C  C7  1  0.52  0.48  0.64  1.0
  C  C8  1  0.48  0.64  0.52  1.0
  C  C9  1  0.52  0.64  0.48  1.0
  C  C10  1  0.52  0.33  0.52  1.0
  C  C11  1  0.47  0.35  0.47  1.0
  C  C12  1  0.12  0.12  0.88  1.0
  C  C13  1  0.12  0.88  0.12  1.0
  C  C14  1  0.88  0.12  0.12  1.0
  C  C15  1  0.86  0.86  0.86  1.0
  C  C16  1  0.0  0.0  0.0  1.0

data_Cu12C17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.27
_cell_length_b   11.27
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cu12C17
_chemical_formula_sum   'Cu36 C51'
_cell_volume   759.11
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.16  0.34  0.09  1.0
  Cu  Cu1  9  0.01  0.02  0.72  1.0
  Cu  Cu2  9  0.19  0.37  0.07  1.0
  C  C3  18  0.09  0.03  0.55  1.0
  C  C4  9  0.04  0.08  0.43  1.0
  C  C5  9  0.06  0.94  0.45  1.0
  C  C6  9  0.08  0.16  0.04  1.0
  C  C7  3  0.0  0.0  0.0  1.0
  C  C8  3  0.0  0.0  0.86  1.0

Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu C C C C C C C C C C C C C C C C C
Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu C C C C C C C C C C C C C C C C C 0 8 o o o 0 4 o o o 0 24 o o o 1 6 o o o 1 11 o o o 1 25 o o o 2 9 o o o 2 7 o o o 2 26 o o o 3 10 o o o 3 5 o o o 3 27 o o o 4 8 o o o 4 24 o o o 5 10 o o o 5 27 o o o 6 11 o o o 6 25 o o o 7 9 o o o 7 26 o o o 8 24 o o o 9 26 o o o 10 27 o o o 11 25 o o o 12 13 o o o 14 15 o o o 16 17 o o o 18 19 o o o 20 21 o o o 22 23 o o o 24 28 o o + 24 27 - - o 25 27 - o - 25 28 o + o 26 28 + o o 26 27 o - - 27 28 + + + 