The crystal structure described by BiAgSeS is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. Ag(1) is bonded to four equivalent Se(1) and two equivalent S(1) atoms to form AgSe4S2 octahedra that share corners with six equivalent Ag(1)Se4S2 octahedra, edges with four equivalent Ag(1)Se4S2 octahedra, and edges with eight equivalent Bi(1)Se2S4 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Se(1) and four equivalent S(1) atoms to form BiSe2S4 octahedra that share corners with six equivalent Bi(1)Se2S4 octahedra, edges with four equivalent Bi(1)Se2S4 octahedra, and edges with eight equivalent Ag(1)Se4S2 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to four equivalent Ag(1) and two equivalent Bi(1) atoms to form SeAg4Bi2 octahedra that share corners with six equivalent Se(1)Ag4Bi2 octahedra, edges with four equivalent Se(1)Ag4Bi2 octahedra, and edges with eight equivalent S(1)Ag2Bi4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Ag(1) and four equivalent Bi(1) atoms to form SAg2Bi4 octahedra that share corners with six equivalent S(1)Ag2Bi4 octahedra, edges with four equivalent S(1)Ag2Bi4 octahedra, and edges with eight equivalent Se(1)Ag4Bi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_AgBiSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   4.024
_cell_length_c   5.922
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.910
_cell_formula_units_Z   1
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
  Ag  Ag0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by BiAgSeS is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. Ag(1) is bonded to four equivalent Se(1) and two equivalent S(1) atoms to form AgSe4S2 octahedra that share corners with six equivalent Ag(1)Se4S2 octahedra, edges with four equivalent Ag(1)Se4S2 octahedra, and edges with eight equivalent Bi(1)Se2S4 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Se(1) and four equivalent S(1) atoms to form BiSe2S4 octahedra that share corners with six equivalent Bi(1)Se2S4 octahedra, edges with four equivalent Bi(1)Se2S4 octahedra, and edges with eight equivalent Ag(1)Se4S2 octahedra. The corner-sharing octahedra are not tilted. Se(1) is bonded to four equivalent Ag(1) and two equivalent Bi(1) atoms to form SeAg4Bi2 octahedra that share corners with six equivalent Se(1)Ag4Bi2 octahedra, edges with four equivalent Se(1)Ag4Bi2 octahedra, and edges with eight equivalent S(1)Ag2Bi4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to two equivalent Ag(1) and four equivalent Bi(1) atoms to form SAg2Bi4 octahedra that share corners with six equivalent S(1)Ag2Bi4 octahedra, edges with four equivalent S(1)Ag2Bi4 octahedra, and edges with eight equivalent Se(1)Ag4Bi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_AgBiSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.024
_cell_length_b   4.024
_cell_length_c   5.922
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   95.910
_cell_formula_units_Z   1
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
  Ag  Ag0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.000  0.000  0.500  1.0
[/CIF]
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