The compound described by Al2BiSe4 crystallizes in the tetragonal P4/nnc space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Se(1) atoms to form edge-sharing AlSe4 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent Se(1) atoms to form edge-sharing AlSe4 tetrahedra. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se(1) atoms. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one Al(1), one Al(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Al2BiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.910
_cell_length_b   7.910
_cell_length_c   12.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   781.936
_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  0.000  0.500  0.750  1.0
  Al  Al1  1  0.000  0.500  0.000  1.0
  Al  Al2  1  0.000  0.500  0.250  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.500  0.000  0.250  1.0
  Al  Al5  1  0.500  0.000  0.750  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.000  0.000  1.0
  Bi  Bi8  1  0.000  0.000  0.874  1.0
  Bi  Bi9  1  0.500  0.500  0.626  1.0
  Bi  Bi10  1  0.500  0.500  0.374  1.0
  Bi  Bi11  1  0.000  0.000  0.126  1.0
  Se  Se12  1  0.338  0.165  0.875  1.0
  Se  Se13  1  0.335  0.162  0.375  1.0
  Se  Se14  1  0.838  0.335  0.375  1.0
  Se  Se15  1  0.662  0.835  0.875  1.0
  Se  Se16  1  0.335  0.838  0.625  1.0
  Se  Se17  1  0.165  0.338  0.125  1.0
  Se  Se18  1  0.338  0.835  0.125  1.0
  Se  Se19  1  0.835  0.338  0.875  1.0
  Se  Se20  1  0.835  0.662  0.125  1.0
  Se  Se21  1  0.665  0.162  0.625  1.0
  Se  Se22  1  0.165  0.662  0.875  1.0
  Se  Se23  1  0.665  0.838  0.375  1.0
  Se  Se24  1  0.162  0.665  0.375  1.0
  Se  Se25  1  0.838  0.665  0.625  1.0
  Se  Se26  1  0.162  0.335  0.625  1.0
  Se  Se27  1  0.662  0.165  0.125  1.0
[/CIF]
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The compound described by Al2BiSe4 crystallizes in the tetragonal P4/nnc space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Se(1) atoms to form edge-sharing AlSe4 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent Se(1) atoms to form edge-sharing AlSe4 tetrahedra. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se(1) atoms. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one Al(1), one Al(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Al2BiSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.910
_cell_length_b   7.910
_cell_length_c   12.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   781.936
_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  0.000  0.500  0.750  1.0
  Al  Al1  1  0.000  0.500  0.000  1.0
  Al  Al2  1  0.000  0.500  0.250  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.500  0.000  0.250  1.0
  Al  Al5  1  0.500  0.000  0.750  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.000  0.000  1.0
  Bi  Bi8  1  0.000  0.000  0.874  1.0
  Bi  Bi9  1  0.500  0.500  0.626  1.0
  Bi  Bi10  1  0.500  0.500  0.374  1.0
  Bi  Bi11  1  0.000  0.000  0.126  1.0
  Se  Se12  1  0.338  0.165  0.875  1.0
  Se  Se13  1  0.335  0.162  0.375  1.0
  Se  Se14  1  0.838  0.335  0.375  1.0
  Se  Se15  1  0.662  0.835  0.875  1.0
  Se  Se16  1  0.335  0.838  0.625  1.0
  Se  Se17  1  0.165  0.338  0.125  1.0
  Se  Se18  1  0.338  0.835  0.125  1.0
  Se  Se19  1  0.835  0.338  0.875  1.0
  Se  Se20  1  0.835  0.662  0.125  1.0
  Se  Se21  1  0.665  0.162  0.625  1.0
  Se  Se22  1  0.165  0.662  0.875  1.0
  Se  Se23  1  0.665  0.838  0.375  1.0
  Se  Se24  1  0.162  0.665  0.375  1.0
  Se  Se25  1  0.838  0.665  0.625  1.0
  Se  Se26  1  0.162  0.335  0.625  1.0
  Se  Se27  1  0.662  0.165  0.125  1.0
[/CIF]
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