data_Ba5C24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5C24
_chemical_formula_sum   'Ba5 C24'
_cell_volume   281.78
_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
  Ba  Ba0  1  0.45  0.45  0.45  1.0
  Ba  Ba1  1  0.68  0.32  0.68  1.0
  Ba  Ba2  1  0.32  0.68  0.68  1.0
  Ba  Ba3  1  0.68  0.68  0.32  1.0
  Ba  Ba4  1  0.0  0.0  0.0  1.0
  C  C5  1  0.81  0.59  0.81  1.0
  C  C6  1  0.32  0.46  0.32  1.0
  C  C7  1  0.81  0.67  0.19  1.0
  C  C8  1  0.19  0.67  0.81  1.0
  C  C9  1  0.81  0.81  0.59  1.0
  C  C10  1  0.32  0.32  0.46  1.0
  C  C11  1  0.19  0.81  0.67  1.0
  C  C12  1  0.81  0.19  0.67  1.0
  C  C13  1  0.59  0.81  0.81  1.0
  C  C14  1  0.46  0.32  0.32  1.0
  C  C15  1  0.67  0.19  0.81  1.0
  C  C16  1  0.67  0.81  0.19  1.0
  C  C17  1  0.97  0.99  0.97  1.0
  C  C18  1  0.16  0.12  0.16  1.0
  C  C19  1  0.84  0.14  0.16  1.0
  C  C20  1  0.16  0.14  0.84  1.0
  C  C21  1  0.97  0.97  0.99  1.0
  C  C22  1  0.16  0.16  0.12  1.0
  C  C23  1  0.16  0.84  0.14  1.0
  C  C24  1  0.84  0.16  0.14  1.0
  C  C25  1  0.99  0.97  0.97  1.0
  C  C26  1  0.12  0.16  0.16  1.0
  C  C27  1  0.14  0.16  0.84  1.0
  C  C28  1  0.14  0.84  0.16  1.0

data_Ba5C24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.68
_cell_length_b   11.68
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba5C24
_chemical_formula_sum   'Ba15 C72'
_cell_volume   845.35
_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
  Ba  Ba0  9  0.09  0.55  0.23  1.0
  Ba  Ba1  3  0.0  0.0  0.0  1.0
  Ba  Ba2  3  0.0  0.0  0.45  1.0
  C  C3  18  0.1  0.21  0.05  1.0
  C  C4  18  0.11  0.37  0.56  1.0
  C  C5  9  0.01  0.01  0.97  1.0
  C  C6  9  0.02  0.03  0.15  1.0
  C  C7  9  0.07  0.15  0.74  1.0
  C  C8  9  0.09  0.05  0.37  1.0

Ba Ba Ba Ba Ba C C C C C C C C C C C C C C C C C C C C C C C C
Ba Ba Ba Ba Ba C C C C C C C C C C C C C C C C C C C C C C C C 0 10 o o o 0 6 o o o 0 14 o o o 1 5 o o o 1 12 o o o 1 15 o o o 2 8 o o o 2 11 o o o 2 13 o o o 3 16 o o o 3 7 o o o 3 9 o o o 4 17 - - - 4 21 - - - 4 25 - - - 7 16 o o o 8 11 o o o 12 15 o o o 17 25 o o o 17 21 o o o 18 22 o o o 18 26 o o o 19 24 o o o 20 27 o o o 21 25 o o o 22 26 o o o 23 28 o o o 
(BaC3)4BaC6(C)6 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine iuhfwcgcsvtmpg-uhfffaoysa-n molecules, twelve BaC3 clusters, and three BaC6 clusters. In each BaC3 cluster, Ba(1) is bonded in a 3-coordinate geometry to three equivalent C(2) atoms. All Ba(1)-C(2) bond lengths are 1.12 Å. C(2) is bonded in a single-bond geometry to one Ba(1) atom. In each BaC6 cluster, Ba(3) is bonded in a 3-coordinate geometry to three equivalent C(4) and three equivalent C(5) atoms. All Ba(3)-C(4) bond lengths are 0.23 Å. All Ba(3)-C(5) bond lengths are 1.10 Å. There are two inequivalent C sites. In the first C site, C(4) is bonded in a single-bond geometry to one Ba(3) atom. In the second C site, C(5) is bonded in a 3-coordinate geometry to one Ba(3) and two equivalent C(5) atoms. Both C(5)-C(5) bond lengths are 0.54 Å.