The material described by NaBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent Se(1) atoms to form NaSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Se(1) is bonded to three equivalent Na(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeNa3Bi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.454
_cell_length_b   7.454
_cell_length_c   7.454
_cell_angle_alpha   32.690
_cell_angle_beta   32.690
_cell_angle_gamma   32.690
_symmetry_Int_Tables_number   1
_cell_volume   107.469
_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  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.253  0.253  0.253  1.0
  Se  Se3  1  0.747  0.747  0.747  1.0
[/CIF]
.
The material described by NaBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent Se(1) atoms to form NaSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Bi(1) is bonded to six equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Bi(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 2°. Se(1) is bonded to three equivalent Na(1) and three equivalent Bi(1) atoms to form a mixture of corner and edge-sharing SeNa3Bi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.454
_cell_length_b   7.454
_cell_length_c   7.454
_cell_angle_alpha   32.690
_cell_angle_beta   32.690
_cell_angle_gamma   32.690
_symmetry_Int_Tables_number   1
_cell_volume   107.469
_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  0.500  0.500  0.500  1.0
  Bi  Bi1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.253  0.253  0.253  1.0
  Se  Se3  1  0.747  0.747  0.747  1.0
[/CIF]
.