The material structure described by Hf6CCl14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one C(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Hf site, Hf(2) is bonded to one C(1), one Cl(5), two equivalent Cl(1), and two equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. C(1) is bonded in an octahedral geometry to two equivalent Hf(2) and four equivalent Hf(1) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in an L-shaped geometry to one Hf(1) and one Hf(2) atom. In the second Cl site, Cl(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Hf(1) atoms. In the third Cl site, Cl(4) is bonded in an L-shaped geometry to two equivalent Hf(1) atoms. In the fourth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one Hf(2) and two equivalent Hf(1) atoms. In the fifth Cl site, Cl(1) is bonded in an L-shaped geometry to one Hf(1) and one Hf(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf6CCl14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.416
_cell_length_b   9.416
_cell_length_c   11.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.914
_symmetry_Int_Tables_number   1
_cell_volume   1006.375
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.954  0.183  0.117  1.0
  Hf  Hf1  1  0.046  0.817  0.883  1.0
  Hf  Hf2  1  0.546  0.317  0.617  1.0
  Hf  Hf3  1  0.683  0.454  0.383  1.0
  Hf  Hf4  1  0.454  0.683  0.383  1.0
  Hf  Hf5  1  0.317  0.546  0.617  1.0
  Hf  Hf6  1  0.817  0.046  0.883  1.0
  Hf  Hf7  1  0.183  0.954  0.117  1.0
  Hf  Hf8  1  0.354  0.354  0.395  1.0
  Hf  Hf9  1  0.646  0.646  0.605  1.0
  Hf  Hf10  1  0.146  0.146  0.895  1.0
  Hf  Hf11  1  0.854  0.854  0.105  1.0
  C  C12  1  0.000  0.000  0.000  1.0
  C  C13  1  0.500  0.500  0.500  1.0
  Cl  Cl14  1  0.287  0.534  0.252  1.0
  Cl  Cl15  1  0.713  0.466  0.748  1.0
  Cl  Cl16  1  0.213  0.966  0.752  1.0
  Cl  Cl17  1  0.034  0.787  0.248  1.0
  Cl  Cl18  1  0.787  0.034  0.248  1.0
  Cl  Cl19  1  0.966  0.213  0.752  1.0
  Cl  Cl20  1  0.466  0.713  0.748  1.0
  Cl  Cl21  1  0.534  0.287  0.252  1.0
  Cl  Cl22  1  0.117  0.365  0.010  1.0
  Cl  Cl23  1  0.883  0.635  0.990  1.0
  Cl  Cl24  1  0.383  0.135  0.510  1.0
  Cl  Cl25  1  0.865  0.617  0.490  1.0
  Cl  Cl26  1  0.617  0.865  0.490  1.0
  Cl  Cl27  1  0.135  0.383  0.510  1.0
  Cl  Cl28  1  0.635  0.883  0.990  1.0
  Cl  Cl29  1  0.365  0.117  0.010  1.0
  Cl  Cl30  1  0.900  0.400  0.250  1.0
  Cl  Cl31  1  0.100  0.600  0.750  1.0
  Cl  Cl32  1  0.600  0.100  0.750  1.0
  Cl  Cl33  1  0.400  0.900  0.250  1.0
  Cl  Cl34  1  0.750  0.250  0.000  1.0
  Cl  Cl35  1  0.250  0.750  0.000  1.0
  Cl  Cl36  1  0.750  0.250  0.500  1.0
  Cl  Cl37  1  0.250  0.750  0.500  1.0
  Cl  Cl38  1  0.156  0.156  0.264  1.0
  Cl  Cl39  1  0.844  0.844  0.736  1.0
  Cl  Cl40  1  0.344  0.344  0.764  1.0
  Cl  Cl41  1  0.656  0.656  0.236  1.0
[/CIF]
.
The material structure described by Hf6CCl14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one C(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Hf site, Hf(2) is bonded to one C(1), one Cl(5), two equivalent Cl(1), and two equivalent Cl(2) atoms to form a mixture of distorted corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. C(1) is bonded in an octahedral geometry to two equivalent Hf(2) and four equivalent Hf(1) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in an L-shaped geometry to one Hf(1) and one Hf(2) atom. In the second Cl site, Cl(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Hf(1) atoms. In the third Cl site, Cl(4) is bonded in an L-shaped geometry to two equivalent Hf(1) atoms. In the fourth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one Hf(2) and two equivalent Hf(1) atoms. In the fifth Cl site, Cl(1) is bonded in an L-shaped geometry to one Hf(1) and one Hf(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf6CCl14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.416
_cell_length_b   9.416
_cell_length_c   11.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.914
_symmetry_Int_Tables_number   1
_cell_volume   1006.375
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.954  0.183  0.117  1.0
  Hf  Hf1  1  0.046  0.817  0.883  1.0
  Hf  Hf2  1  0.546  0.317  0.617  1.0
  Hf  Hf3  1  0.683  0.454  0.383  1.0
  Hf  Hf4  1  0.454  0.683  0.383  1.0
  Hf  Hf5  1  0.317  0.546  0.617  1.0
  Hf  Hf6  1  0.817  0.046  0.883  1.0
  Hf  Hf7  1  0.183  0.954  0.117  1.0
  Hf  Hf8  1  0.354  0.354  0.395  1.0
  Hf  Hf9  1  0.646  0.646  0.605  1.0
  Hf  Hf10  1  0.146  0.146  0.895  1.0
  Hf  Hf11  1  0.854  0.854  0.105  1.0
  C  C12  1  0.000  0.000  0.000  1.0
  C  C13  1  0.500  0.500  0.500  1.0
  Cl  Cl14  1  0.287  0.534  0.252  1.0
  Cl  Cl15  1  0.713  0.466  0.748  1.0
  Cl  Cl16  1  0.213  0.966  0.752  1.0
  Cl  Cl17  1  0.034  0.787  0.248  1.0
  Cl  Cl18  1  0.787  0.034  0.248  1.0
  Cl  Cl19  1  0.966  0.213  0.752  1.0
  Cl  Cl20  1  0.466  0.713  0.748  1.0
  Cl  Cl21  1  0.534  0.287  0.252  1.0
  Cl  Cl22  1  0.117  0.365  0.010  1.0
  Cl  Cl23  1  0.883  0.635  0.990  1.0
  Cl  Cl24  1  0.383  0.135  0.510  1.0
  Cl  Cl25  1  0.865  0.617  0.490  1.0
  Cl  Cl26  1  0.617  0.865  0.490  1.0
  Cl  Cl27  1  0.135  0.383  0.510  1.0
  Cl  Cl28  1  0.635  0.883  0.990  1.0
  Cl  Cl29  1  0.365  0.117  0.010  1.0
  Cl  Cl30  1  0.900  0.400  0.250  1.0
  Cl  Cl31  1  0.100  0.600  0.750  1.0
  Cl  Cl32  1  0.600  0.100  0.750  1.0
  Cl  Cl33  1  0.400  0.900  0.250  1.0
  Cl  Cl34  1  0.750  0.250  0.000  1.0
  Cl  Cl35  1  0.250  0.750  0.000  1.0
  Cl  Cl36  1  0.750  0.250  0.500  1.0
  Cl  Cl37  1  0.250  0.750  0.500  1.0
  Cl  Cl38  1  0.156  0.156  0.264  1.0
  Cl  Cl39  1  0.844  0.844  0.736  1.0
  Cl  Cl40  1  0.344  0.344  0.764  1.0
  Cl  Cl41  1  0.656  0.656  0.236  1.0
[/CIF]
.