The crystal structure described by Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one C(2), one C(3), one C(4), and two equivalent C(1) atoms to form distorted TbC5 square pyramids that share  a cornercorner with one C(2)Tb4ReC octahedra, corners with three equivalent Tb(1)C5 square pyramids, and  an edgeedge with one Tb(1)C5 square pyramid. The corner-sharing octahedral tilt angles are 42°. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to two equivalent C(2), two equivalent C(3), and four equivalent C(1) atoms. In the third Tb site, Tb(3) is bonded in a rectangular see-saw-like geometry to two equivalent C(1) and two equivalent C(4) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. In the second Re site, Re(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Tb(3), two equivalent Tb(1), two equivalent Tb(2), and one Re(2) atom to form CTb5Re octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with five equivalent C(1)Tb5Re octahedra, edges with two equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with three equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-74°. In the second C site, C(2) is bonded to two equivalent Tb(1), two equivalent Tb(2), one Re(1), and one C(3) atom to form distorted CTb4ReC octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with four equivalent C(1)Tb5Re octahedra, corners with two equivalent Tb(1)C5 square pyramids, edges with two equivalent C(4)Tb4Re2 octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 42-74°. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Tb(1), two equivalent Tb(3), and two equivalent Re(1) atoms to form CTb4Re2 octahedra that share corners with four equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-27°. is represented by the CIF file [CIF]
data_Tb12(ReC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.773
_cell_length_b   10.773
_cell_length_c   5.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   516.233
_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
  Tb  Tb0  1  0.544  0.730  0.000  1.0
  Tb  Tb1  1  0.270  0.814  0.000  1.0
  Tb  Tb2  1  0.186  0.456  0.000  1.0
  Tb  Tb3  1  0.456  0.186  0.000  1.0
  Tb  Tb4  1  0.730  0.544  0.000  1.0
  Tb  Tb5  1  0.814  0.270  0.000  1.0
  Tb  Tb6  1  0.000  0.574  0.500  1.0
  Tb  Tb7  1  0.426  0.426  0.500  1.0
  Tb  Tb8  1  0.574  0.000  0.500  1.0
  Tb  Tb9  1  0.000  0.205  0.500  1.0
  Tb  Tb10  1  0.795  0.795  0.500  1.0
  Tb  Tb11  1  0.205  0.000  0.500  1.0
  Re  Re12  1  0.000  0.848  0.000  1.0
  Re  Re13  1  0.152  0.152  0.000  1.0
  Re  Re14  1  0.848  0.000  0.000  1.0
  Re  Re15  1  0.333  0.667  0.500  1.0
  Re  Re16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.532  0.722  0.500  1.0
  C  C18  1  0.278  0.809  0.500  1.0
  C  C19  1  0.191  0.468  0.500  1.0
  C  C20  1  0.468  0.191  0.500  1.0
  C  C21  1  0.722  0.532  0.500  1.0
  C  C22  1  0.809  0.278  0.500  1.0
  C  C23  1  0.000  0.667  0.000  1.0
  C  C24  1  0.333  0.333  0.000  1.0
  C  C25  1  0.667  0.000  0.000  1.0
  C  C26  1  0.000  0.542  0.000  1.0
  C  C27  1  0.458  0.458  0.000  1.0
  C  C28  1  0.542  0.000  0.000  1.0
  C  C29  1  0.000  0.215  0.000  1.0
  C  C30  1  0.785  0.785  0.000  1.0
  C  C31  1  0.215  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one C(2), one C(3), one C(4), and two equivalent C(1) atoms to form distorted TbC5 square pyramids that share  a cornercorner with one C(2)Tb4ReC octahedra, corners with three equivalent Tb(1)C5 square pyramids, and  an edgeedge with one Tb(1)C5 square pyramid. The corner-sharing octahedral tilt angles are 42°. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to two equivalent C(2), two equivalent C(3), and four equivalent C(1) atoms. In the third Tb site, Tb(3) is bonded in a rectangular see-saw-like geometry to two equivalent C(1) and two equivalent C(4) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one C(2) and two equivalent C(4) atoms. In the second Re site, Re(2) is bonded in a trigonal planar geometry to three equivalent C(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Tb(3), two equivalent Tb(1), two equivalent Tb(2), and one Re(2) atom to form CTb5Re octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with five equivalent C(1)Tb5Re octahedra, edges with two equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with three equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-74°. In the second C site, C(2) is bonded to two equivalent Tb(1), two equivalent Tb(2), one Re(1), and one C(3) atom to form distorted CTb4ReC octahedra that share corners with two equivalent C(2)Tb4ReC octahedra, corners with four equivalent C(1)Tb5Re octahedra, corners with two equivalent Tb(1)C5 square pyramids, edges with two equivalent C(4)Tb4Re2 octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 42-74°. In the third C site, C(3) is bonded in a 5-coordinate geometry to two equivalent Tb(1), two equivalent Tb(2), and one C(2) atom. In the fourth C site, C(4) is bonded to two equivalent Tb(1), two equivalent Tb(3), and two equivalent Re(1) atoms to form CTb4Re2 octahedra that share corners with four equivalent C(4)Tb4Re2 octahedra, edges with two equivalent C(2)Tb4ReC octahedra, and edges with four equivalent C(1)Tb5Re octahedra. The corner-sharing octahedral tilt angles range from 5-27°. is represented by the CIF file [CIF]
data_Tb12(ReC3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.773
_cell_length_b   10.773
_cell_length_c   5.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   516.233
_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
  Tb  Tb0  1  0.544  0.730  0.000  1.0
  Tb  Tb1  1  0.270  0.814  0.000  1.0
  Tb  Tb2  1  0.186  0.456  0.000  1.0
  Tb  Tb3  1  0.456  0.186  0.000  1.0
  Tb  Tb4  1  0.730  0.544  0.000  1.0
  Tb  Tb5  1  0.814  0.270  0.000  1.0
  Tb  Tb6  1  0.000  0.574  0.500  1.0
  Tb  Tb7  1  0.426  0.426  0.500  1.0
  Tb  Tb8  1  0.574  0.000  0.500  1.0
  Tb  Tb9  1  0.000  0.205  0.500  1.0
  Tb  Tb10  1  0.795  0.795  0.500  1.0
  Tb  Tb11  1  0.205  0.000  0.500  1.0
  Re  Re12  1  0.000  0.848  0.000  1.0
  Re  Re13  1  0.152  0.152  0.000  1.0
  Re  Re14  1  0.848  0.000  0.000  1.0
  Re  Re15  1  0.333  0.667  0.500  1.0
  Re  Re16  1  0.667  0.333  0.500  1.0
  C  C17  1  0.532  0.722  0.500  1.0
  C  C18  1  0.278  0.809  0.500  1.0
  C  C19  1  0.191  0.468  0.500  1.0
  C  C20  1  0.468  0.191  0.500  1.0
  C  C21  1  0.722  0.532  0.500  1.0
  C  C22  1  0.809  0.278  0.500  1.0
  C  C23  1  0.000  0.667  0.000  1.0
  C  C24  1  0.333  0.333  0.000  1.0
  C  C25  1  0.667  0.000  0.000  1.0
  C  C26  1  0.000  0.542  0.000  1.0
  C  C27  1  0.458  0.458  0.000  1.0
  C  C28  1  0.542  0.000  0.000  1.0
  C  C29  1  0.000  0.215  0.000  1.0
  C  C30  1  0.785  0.785  0.000  1.0
  C  C31  1  0.215  0.000  0.000  1.0
[/CIF]
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