The material described by Th6CBr14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to one C(1), one Br(4), two equivalent Br(2), and two equivalent Br(3) atoms to form a mixture of distorted corner and edge-sharing ThCBr5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Th site, Th(2) is bonded to one C(1), one Br(1), one Br(2), one Br(3), one Br(4), and one Br(5) atom to form a mixture of corner and edge-sharing ThCBr5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. C(1) is bonded in an octahedral geometry to two equivalent Th(1) and four equivalent Th(2) atoms. There are five inequivalent Br sites. In the first Br site, Br(2) is bonded in an L-shaped geometry to one Th(1) and one Th(2) atom. In the second Br site, Br(3) is bonded in an L-shaped geometry to one Th(1) and one Th(2) atom. In the third Br site, Br(4) is bonded in a 3-coordinate geometry to one Th(1) and two equivalent Th(2) atoms. In the fourth Br site, Br(5) is bonded in an L-shaped geometry to two equivalent Th(2) atoms. In the fifth Br site, Br(1) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. is represented by the CIF card [CIF]
data_Th6CBr14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.757
_cell_length_b   10.757
_cell_length_c   13.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.108
_symmetry_Int_Tables_number   1
_cell_volume   1521.665
_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
  Th  Th0  1  0.649  0.649  0.393  1.0
  Th  Th1  1  0.851  0.851  0.893  1.0
  Th  Th2  1  0.149  0.149  0.107  1.0
  Th  Th3  1  0.351  0.351  0.607  1.0
  Th  Th4  1  0.454  0.688  0.617  1.0
  Th  Th5  1  0.046  0.812  0.117  1.0
  Th  Th6  1  0.188  0.954  0.883  1.0
  Th  Th7  1  0.312  0.546  0.383  1.0
  Th  Th8  1  0.546  0.312  0.383  1.0
  Th  Th9  1  0.954  0.188  0.883  1.0
  Th  Th10  1  0.812  0.046  0.117  1.0
  Th  Th11  1  0.688  0.454  0.617  1.0
  C  C12  1  0.500  0.500  0.500  1.0
  C  C13  1  0.000  0.000  0.000  1.0
  Br  Br14  1  0.405  0.905  0.750  1.0
  Br  Br15  1  0.095  0.595  0.250  1.0
  Br  Br16  1  0.595  0.095  0.250  1.0
  Br  Br17  1  0.905  0.405  0.750  1.0
  Br  Br18  1  0.379  0.125  0.491  1.0
  Br  Br19  1  0.121  0.375  0.991  1.0
  Br  Br20  1  0.625  0.879  0.009  1.0
  Br  Br21  1  0.875  0.621  0.509  1.0
  Br  Br22  1  0.621  0.875  0.509  1.0
  Br  Br23  1  0.879  0.625  0.009  1.0
  Br  Br24  1  0.537  0.284  0.751  1.0
  Br  Br25  1  0.963  0.216  0.251  1.0
  Br  Br26  1  0.784  0.037  0.749  1.0
  Br  Br27  1  0.716  0.463  0.249  1.0
  Br  Br28  1  0.463  0.716  0.249  1.0
  Br  Br29  1  0.037  0.784  0.749  1.0
  Br  Br30  1  0.216  0.963  0.251  1.0
  Br  Br31  1  0.284  0.537  0.751  1.0
  Br  Br32  1  0.158  0.158  0.733  1.0
  Br  Br33  1  0.342  0.342  0.233  1.0
  Br  Br34  1  0.658  0.658  0.767  1.0
  Br  Br35  1  0.842  0.842  0.267  1.0
  Br  Br36  1  0.756  0.244  0.500  1.0
  Br  Br37  1  0.744  0.256  0.000  1.0
  Br  Br38  1  0.244  0.756  0.500  1.0
  Br  Br39  1  0.256  0.744  0.000  1.0
  Br  Br40  1  0.125  0.379  0.491  1.0
  Br  Br41  1  0.375  0.121  0.991  1.0
[/CIF]
.
The material described by Th6CBr14 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to one C(1), one Br(4), two equivalent Br(2), and two equivalent Br(3) atoms to form a mixture of distorted corner and edge-sharing ThCBr5 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Th site, Th(2) is bonded to one C(1), one Br(1), one Br(2), one Br(3), one Br(4), and one Br(5) atom to form a mixture of corner and edge-sharing ThCBr5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. C(1) is bonded in an octahedral geometry to two equivalent Th(1) and four equivalent Th(2) atoms. There are five inequivalent Br sites. In the first Br site, Br(2) is bonded in an L-shaped geometry to one Th(1) and one Th(2) atom. In the second Br site, Br(3) is bonded in an L-shaped geometry to one Th(1) and one Th(2) atom. In the third Br site, Br(4) is bonded in a 3-coordinate geometry to one Th(1) and two equivalent Th(2) atoms. In the fourth Br site, Br(5) is bonded in an L-shaped geometry to two equivalent Th(2) atoms. In the fifth Br site, Br(1) is bonded in a bent 120 degrees geometry to two equivalent Th(2) atoms. is represented by the CIF card [CIF]
data_Th6CBr14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.757
_cell_length_b   10.757
_cell_length_c   13.224
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.108
_symmetry_Int_Tables_number   1
_cell_volume   1521.665
_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
  Th  Th0  1  0.649  0.649  0.393  1.0
  Th  Th1  1  0.851  0.851  0.893  1.0
  Th  Th2  1  0.149  0.149  0.107  1.0
  Th  Th3  1  0.351  0.351  0.607  1.0
  Th  Th4  1  0.454  0.688  0.617  1.0
  Th  Th5  1  0.046  0.812  0.117  1.0
  Th  Th6  1  0.188  0.954  0.883  1.0
  Th  Th7  1  0.312  0.546  0.383  1.0
  Th  Th8  1  0.546  0.312  0.383  1.0
  Th  Th9  1  0.954  0.188  0.883  1.0
  Th  Th10  1  0.812  0.046  0.117  1.0
  Th  Th11  1  0.688  0.454  0.617  1.0
  C  C12  1  0.500  0.500  0.500  1.0
  C  C13  1  0.000  0.000  0.000  1.0
  Br  Br14  1  0.405  0.905  0.750  1.0
  Br  Br15  1  0.095  0.595  0.250  1.0
  Br  Br16  1  0.595  0.095  0.250  1.0
  Br  Br17  1  0.905  0.405  0.750  1.0
  Br  Br18  1  0.379  0.125  0.491  1.0
  Br  Br19  1  0.121  0.375  0.991  1.0
  Br  Br20  1  0.625  0.879  0.009  1.0
  Br  Br21  1  0.875  0.621  0.509  1.0
  Br  Br22  1  0.621  0.875  0.509  1.0
  Br  Br23  1  0.879  0.625  0.009  1.0
  Br  Br24  1  0.537  0.284  0.751  1.0
  Br  Br25  1  0.963  0.216  0.251  1.0
  Br  Br26  1  0.784  0.037  0.749  1.0
  Br  Br27  1  0.716  0.463  0.249  1.0
  Br  Br28  1  0.463  0.716  0.249  1.0
  Br  Br29  1  0.037  0.784  0.749  1.0
  Br  Br30  1  0.216  0.963  0.251  1.0
  Br  Br31  1  0.284  0.537  0.751  1.0
  Br  Br32  1  0.158  0.158  0.733  1.0
  Br  Br33  1  0.342  0.342  0.233  1.0
  Br  Br34  1  0.658  0.658  0.767  1.0
  Br  Br35  1  0.842  0.842  0.267  1.0
  Br  Br36  1  0.756  0.244  0.500  1.0
  Br  Br37  1  0.744  0.256  0.000  1.0
  Br  Br38  1  0.244  0.756  0.500  1.0
  Br  Br39  1  0.256  0.744  0.000  1.0
  Br  Br40  1  0.125  0.379  0.491  1.0
  Br  Br41  1  0.375  0.121  0.991  1.0
[/CIF]
.