The structure described by AlBiSeCl4 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)Se3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. Bi(1) is bonded to three equivalent Se(1), one Cl(1), one Cl(2), and one Cl(3) atom to form distorted BiSe3Cl3 octahedra that share corners with three equivalent Al(1)Cl4 tetrahedra and edges with three equivalent Bi(1)Se3Cl3 octahedra. Se(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(1) is bonded in a distorted water-like geometry to one Al(1) and one Bi(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Al(1) and one Bi(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Al(1) and one Bi(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Al(1) atom. is represented by the CIF card [CIF]
data_AlBiSeCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.378
_cell_length_b   10.378
_cell_length_c   10.378
_cell_angle_alpha   107.625
_cell_angle_beta   107.625
_cell_angle_gamma   113.231
_symmetry_Int_Tables_number   1
_cell_volume   857.536
_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  0.713  0.588  0.730  1.0
  Al  Al1  1  0.412  0.142  0.125  1.0
  Al  Al2  1  0.858  0.983  0.270  1.0
  Al  Al3  1  0.017  0.287  0.875  1.0
  Bi  Bi4  1  0.527  0.930  0.716  1.0
  Bi  Bi5  1  0.214  0.811  0.284  1.0
  Bi  Bi6  1  0.070  0.786  0.597  1.0
  Bi  Bi7  1  0.189  0.473  0.403  1.0
  Se  Se8  1  0.324  0.026  0.591  1.0
  Se  Se9  1  0.267  0.676  0.702  1.0
  Se  Se10  1  0.435  0.733  0.409  1.0
  Se  Se11  1  0.974  0.565  0.298  1.0
  Cl  Cl12  1  0.777  0.188  0.692  1.0
  Cl  Cl13  1  0.496  0.086  0.308  1.0
  Cl  Cl14  1  0.077  0.033  0.259  1.0
  Cl  Cl15  1  0.455  0.435  0.618  1.0
  Cl  Cl16  1  0.648  0.864  0.053  1.0
  Cl  Cl17  1  0.774  0.818  0.741  1.0
  Cl  Cl18  1  0.967  0.226  0.044  1.0
  Cl  Cl19  1  0.812  0.504  0.590  1.0
  Cl  Cl20  1  0.405  0.352  0.216  1.0
  Cl  Cl21  1  0.565  0.183  0.019  1.0
  Cl  Cl22  1  0.811  0.595  0.947  1.0
  Cl  Cl23  1  0.182  0.923  0.956  1.0
  Cl  Cl24  1  0.817  0.837  0.382  1.0
  Cl  Cl25  1  0.914  0.223  0.410  1.0
  Cl  Cl26  1  0.136  0.189  0.784  1.0
  Cl  Cl27  1  0.163  0.545  0.981  1.0
[/CIF]
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The structure described by AlBiSeCl4 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)Se3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 52-70°. Bi(1) is bonded to three equivalent Se(1), one Cl(1), one Cl(2), and one Cl(3) atom to form distorted BiSe3Cl3 octahedra that share corners with three equivalent Al(1)Cl4 tetrahedra and edges with three equivalent Bi(1)Se3Cl3 octahedra. Se(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(1) is bonded in a distorted water-like geometry to one Al(1) and one Bi(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Al(1) and one Bi(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Al(1) and one Bi(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Al(1) atom. is represented by the CIF card [CIF]
data_AlBiSeCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.378
_cell_length_b   10.378
_cell_length_c   10.378
_cell_angle_alpha   107.625
_cell_angle_beta   107.625
_cell_angle_gamma   113.231
_symmetry_Int_Tables_number   1
_cell_volume   857.536
_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  0.713  0.588  0.730  1.0
  Al  Al1  1  0.412  0.142  0.125  1.0
  Al  Al2  1  0.858  0.983  0.270  1.0
  Al  Al3  1  0.017  0.287  0.875  1.0
  Bi  Bi4  1  0.527  0.930  0.716  1.0
  Bi  Bi5  1  0.214  0.811  0.284  1.0
  Bi  Bi6  1  0.070  0.786  0.597  1.0
  Bi  Bi7  1  0.189  0.473  0.403  1.0
  Se  Se8  1  0.324  0.026  0.591  1.0
  Se  Se9  1  0.267  0.676  0.702  1.0
  Se  Se10  1  0.435  0.733  0.409  1.0
  Se  Se11  1  0.974  0.565  0.298  1.0
  Cl  Cl12  1  0.777  0.188  0.692  1.0
  Cl  Cl13  1  0.496  0.086  0.308  1.0
  Cl  Cl14  1  0.077  0.033  0.259  1.0
  Cl  Cl15  1  0.455  0.435  0.618  1.0
  Cl  Cl16  1  0.648  0.864  0.053  1.0
  Cl  Cl17  1  0.774  0.818  0.741  1.0
  Cl  Cl18  1  0.967  0.226  0.044  1.0
  Cl  Cl19  1  0.812  0.504  0.590  1.0
  Cl  Cl20  1  0.405  0.352  0.216  1.0
  Cl  Cl21  1  0.565  0.183  0.019  1.0
  Cl  Cl22  1  0.811  0.595  0.947  1.0
  Cl  Cl23  1  0.182  0.923  0.956  1.0
  Cl  Cl24  1  0.817  0.837  0.382  1.0
  Cl  Cl25  1  0.914  0.223  0.410  1.0
  Cl  Cl26  1  0.136  0.189  0.784  1.0
  Cl  Cl27  1  0.163  0.545  0.981  1.0
[/CIF]
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