The crystal structure described by AlBiSCl4 crystallizes in the tetragonal I-4 space group. Al(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form AlCl4 tetrahedra that share corners with three equivalent Bi(1)S3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 53-68°. Bi(1) is bonded to three equivalent S(1), one Cl(1), one Cl(2), and one Cl(3) atom to form BiS3Cl3 octahedra that share corners with three equivalent Al(1)Cl4 tetrahedra and edges with three equivalent Bi(1)S3Cl3 octahedra. S(1) is bonded in a distorted T-shaped geometry to three equivalent Bi(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a single-bond geometry to one Al(1) atom. In the second Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Al(1) and one Bi(1) atom. In the third Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one Bi(1) atom. In the fourth Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Al(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlBiSCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.288
_cell_length_b   10.288
_cell_length_c   10.288
_cell_angle_alpha   107.765
_cell_angle_beta   107.765
_cell_angle_gamma   112.941
_symmetry_Int_Tables_number   1
_cell_volume   835.851
_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
  Al  Al0  1  0.591  0.711  0.730  1.0
  Al  Al1  1  0.139  0.409  0.120  1.0
  Al  Al2  1  0.981  0.861  0.270  1.0
  Al  Al3  1  0.289  0.019  0.880  1.0
  Bi  Bi4  1  0.807  0.215  0.288  1.0
  Bi  Bi5  1  0.785  0.073  0.592  1.0
  Bi  Bi6  1  0.927  0.519  0.712  1.0
  Bi  Bi7  1  0.481  0.193  0.408  1.0
  S  S8  1  0.011  0.318  0.585  1.0
  S  S9  1  0.733  0.426  0.415  1.0
  S  S10  1  0.574  0.989  0.307  1.0
  S  S11  1  0.682  0.267  0.693  1.0
  Cl  Cl12  1  0.834  0.819  0.384  1.0
  Cl  Cl13  1  0.509  0.813  0.588  1.0
  Cl  Cl14  1  0.822  0.767  0.742  1.0
  Cl  Cl15  1  0.181  0.565  0.015  1.0
  Cl  Cl16  1  0.550  0.166  0.985  1.0
  Cl  Cl17  1  0.920  0.178  0.945  1.0
  Cl  Cl18  1  0.025  0.080  0.258  1.0
  Cl  Cl19  1  0.233  0.975  0.055  1.0
  Cl  Cl20  1  0.225  0.921  0.412  1.0
  Cl  Cl21  1  0.079  0.491  0.304  1.0
  Cl  Cl22  1  0.189  0.135  0.784  1.0
  Cl  Cl23  1  0.352  0.406  0.216  1.0
  Cl  Cl24  1  0.187  0.775  0.696  1.0
  Cl  Cl25  1  0.865  0.648  0.054  1.0
  Cl  Cl26  1  0.435  0.450  0.616  1.0
  Cl  Cl27  1  0.594  0.811  0.946  1.0
[/CIF]
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The crystal structure described by AlBiSCl4 crystallizes in the tetragonal I-4 space group. Al(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form AlCl4 tetrahedra that share corners with three equivalent Bi(1)S3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 53-68°. Bi(1) is bonded to three equivalent S(1), one Cl(1), one Cl(2), and one Cl(3) atom to form BiS3Cl3 octahedra that share corners with three equivalent Al(1)Cl4 tetrahedra and edges with three equivalent Bi(1)S3Cl3 octahedra. S(1) is bonded in a distorted T-shaped geometry to three equivalent Bi(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(4) is bonded in a single-bond geometry to one Al(1) atom. In the second Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Al(1) and one Bi(1) atom. In the third Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one Bi(1) atom. In the fourth Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Al(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlBiSCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.288
_cell_length_b   10.288
_cell_length_c   10.288
_cell_angle_alpha   107.765
_cell_angle_beta   107.765
_cell_angle_gamma   112.941
_symmetry_Int_Tables_number   1
_cell_volume   835.851
_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
  Al  Al0  1  0.591  0.711  0.730  1.0
  Al  Al1  1  0.139  0.409  0.120  1.0
  Al  Al2  1  0.981  0.861  0.270  1.0
  Al  Al3  1  0.289  0.019  0.880  1.0
  Bi  Bi4  1  0.807  0.215  0.288  1.0
  Bi  Bi5  1  0.785  0.073  0.592  1.0
  Bi  Bi6  1  0.927  0.519  0.712  1.0
  Bi  Bi7  1  0.481  0.193  0.408  1.0
  S  S8  1  0.011  0.318  0.585  1.0
  S  S9  1  0.733  0.426  0.415  1.0
  S  S10  1  0.574  0.989  0.307  1.0
  S  S11  1  0.682  0.267  0.693  1.0
  Cl  Cl12  1  0.834  0.819  0.384  1.0
  Cl  Cl13  1  0.509  0.813  0.588  1.0
  Cl  Cl14  1  0.822  0.767  0.742  1.0
  Cl  Cl15  1  0.181  0.565  0.015  1.0
  Cl  Cl16  1  0.550  0.166  0.985  1.0
  Cl  Cl17  1  0.920  0.178  0.945  1.0
  Cl  Cl18  1  0.025  0.080  0.258  1.0
  Cl  Cl19  1  0.233  0.975  0.055  1.0
  Cl  Cl20  1  0.225  0.921  0.412  1.0
  Cl  Cl21  1  0.079  0.491  0.304  1.0
  Cl  Cl22  1  0.189  0.135  0.784  1.0
  Cl  Cl23  1  0.352  0.406  0.216  1.0
  Cl  Cl24  1  0.187  0.775  0.696  1.0
  Cl  Cl25  1  0.865  0.648  0.054  1.0
  Cl  Cl26  1  0.435  0.450  0.616  1.0
  Cl  Cl27  1  0.594  0.811  0.946  1.0
[/CIF]
.