The crystal structure described by NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Bi(1)S6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with four equivalent Bi(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Bi(1) atoms to form SNa2Bi4 octahedra that share corners with six equivalent S(1)Na2Bi4 octahedra, edges with four equivalent S(1)Na2Bi4 octahedra, and edges with eight equivalent S(2)Na4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Bi(1) atoms to form SNa4Bi2 octahedra that share corners with six equivalent S(2)Na4Bi2 octahedra, edges with four equivalent S(2)Na4Bi2 octahedra, and edges with eight equivalent S(1)Na2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.088
_cell_length_b   4.088
_cell_length_c   5.568
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   93.066
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Bi(1)S6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with four equivalent Bi(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Bi(1) atoms to form SNa2Bi4 octahedra that share corners with six equivalent S(1)Na2Bi4 octahedra, edges with four equivalent S(1)Na2Bi4 octahedra, and edges with eight equivalent S(2)Na4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Bi(1) atoms to form SNa4Bi2 octahedra that share corners with six equivalent S(2)Na4Bi2 octahedra, edges with four equivalent S(2)Na4Bi2 octahedra, and edges with eight equivalent S(1)Na2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.088
_cell_length_b   4.088
_cell_length_c   5.568
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   93.066
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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