The material structure described by C4SBr4 is Indium-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four tetrabromothiophene molecules. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4), one S(1), and one Br(1) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one S(1), and one Br(3) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one Br(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one Br(2) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(2) atom. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded in a single-bond geometry to one C(3) atom. In the second Br site, Br(1) is bonded in a single-bond geometry to one C(1) atom. In the third Br site, Br(2) is bonded in a single-bond geometry to one C(4) atom. In the fourth Br site, Br(3) is bonded in a single-bond geometry to one C(2) atom. is represented by the CIF card [CIF]
data_C4SBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.458
_cell_length_b   12.738
_cell_length_c   16.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   961.535
_cell_formula_units_Z   4
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
  C  C0  1  0.186  0.166  0.758  1.0
  C  C1  1  0.814  0.834  0.258  1.0
  C  C2  1  0.814  0.666  0.758  1.0
  C  C3  1  0.186  0.334  0.258  1.0
  C  C4  1  0.163  0.167  0.612  1.0
  C  C5  1  0.837  0.833  0.112  1.0
  C  C6  1  0.837  0.667  0.612  1.0
  C  C7  1  0.163  0.333  0.112  1.0
  C  C8  1  0.301  0.256  0.642  1.0
  C  C9  1  0.699  0.744  0.142  1.0
  C  C10  1  0.699  0.756  0.642  1.0
  C  C11  1  0.301  0.244  0.142  1.0
  C  C12  1  0.314  0.256  0.726  1.0
  C  C13  1  0.686  0.744  0.226  1.0
  C  C14  1  0.686  0.756  0.726  1.0
  C  C15  1  0.314  0.244  0.226  1.0
  S  S16  1  0.044  0.084  0.686  1.0
  S  S17  1  0.956  0.916  0.186  1.0
  S  S18  1  0.956  0.584  0.686  1.0
  S  S19  1  0.044  0.416  0.186  1.0
  Br  Br20  1  0.153  0.129  0.865  1.0
  Br  Br21  1  0.847  0.871  0.365  1.0
  Br  Br22  1  0.847  0.629  0.865  1.0
  Br  Br23  1  0.153  0.371  0.365  1.0
  Br  Br24  1  0.476  0.365  0.788  1.0
  Br  Br25  1  0.524  0.635  0.288  1.0
  Br  Br26  1  0.524  0.865  0.788  1.0
  Br  Br27  1  0.476  0.135  0.288  1.0
  Br  Br28  1  0.094  0.131  0.507  1.0
  Br  Br29  1  0.906  0.869  0.007  1.0
  Br  Br30  1  0.906  0.631  0.507  1.0
  Br  Br31  1  0.094  0.369  0.007  1.0
  Br  Br32  1  0.452  0.365  0.578  1.0
  Br  Br33  1  0.548  0.635  0.078  1.0
  Br  Br34  1  0.548  0.865  0.578  1.0
  Br  Br35  1  0.452  0.135  0.078  1.0
[/CIF]
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The material structure described by C4SBr4 is Indium-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four tetrabromothiophene molecules. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4), one S(1), and one Br(1) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one S(1), and one Br(3) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one Br(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one Br(2) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(2) atom. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded in a single-bond geometry to one C(3) atom. In the second Br site, Br(1) is bonded in a single-bond geometry to one C(1) atom. In the third Br site, Br(2) is bonded in a single-bond geometry to one C(4) atom. In the fourth Br site, Br(3) is bonded in a single-bond geometry to one C(2) atom. is represented by the CIF card [CIF]
data_C4SBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.458
_cell_length_b   12.738
_cell_length_c   16.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   961.535
_cell_formula_units_Z   4
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
  C  C0  1  0.186  0.166  0.758  1.0
  C  C1  1  0.814  0.834  0.258  1.0
  C  C2  1  0.814  0.666  0.758  1.0
  C  C3  1  0.186  0.334  0.258  1.0
  C  C4  1  0.163  0.167  0.612  1.0
  C  C5  1  0.837  0.833  0.112  1.0
  C  C6  1  0.837  0.667  0.612  1.0
  C  C7  1  0.163  0.333  0.112  1.0
  C  C8  1  0.301  0.256  0.642  1.0
  C  C9  1  0.699  0.744  0.142  1.0
  C  C10  1  0.699  0.756  0.642  1.0
  C  C11  1  0.301  0.244  0.142  1.0
  C  C12  1  0.314  0.256  0.726  1.0
  C  C13  1  0.686  0.744  0.226  1.0
  C  C14  1  0.686  0.756  0.726  1.0
  C  C15  1  0.314  0.244  0.226  1.0
  S  S16  1  0.044  0.084  0.686  1.0
  S  S17  1  0.956  0.916  0.186  1.0
  S  S18  1  0.956  0.584  0.686  1.0
  S  S19  1  0.044  0.416  0.186  1.0
  Br  Br20  1  0.153  0.129  0.865  1.0
  Br  Br21  1  0.847  0.871  0.365  1.0
  Br  Br22  1  0.847  0.629  0.865  1.0
  Br  Br23  1  0.153  0.371  0.365  1.0
  Br  Br24  1  0.476  0.365  0.788  1.0
  Br  Br25  1  0.524  0.635  0.288  1.0
  Br  Br26  1  0.524  0.865  0.788  1.0
  Br  Br27  1  0.476  0.135  0.288  1.0
  Br  Br28  1  0.094  0.131  0.507  1.0
  Br  Br29  1  0.906  0.869  0.007  1.0
  Br  Br30  1  0.906  0.631  0.507  1.0
  Br  Br31  1  0.094  0.369  0.007  1.0
  Br  Br32  1  0.452  0.365  0.578  1.0
  Br  Br33  1  0.548  0.635  0.078  1.0
  Br  Br34  1  0.548  0.865  0.578  1.0
  Br  Br35  1  0.452  0.135  0.078  1.0
[/CIF]
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