The compound described by NaBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form NaSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with four equivalent Na(1)Se6 octahedra, and edges with eight equivalent Bi(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with eight equivalent Na(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and four equivalent Bi(1) atoms to form SeNa2Bi4 octahedra that share corners with six equivalent Se(1)Na2Bi4 octahedra, edges with four equivalent Se(1)Na2Bi4 octahedra, and edges with eight equivalent Se(2)Na4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Na(1) and two equivalent Bi(1) atoms to form SeNa4Bi2 octahedra that share corners with six equivalent Se(2)Na4Bi2 octahedra, edges with four equivalent Se(2)Na4Bi2 octahedra, and edges with eight equivalent Se(1)Na2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.259
_cell_length_b   4.259
_cell_length_c   5.836
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   105.885
_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
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by NaBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form NaSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with four equivalent Na(1)Se6 octahedra, and edges with eight equivalent Bi(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form BiSe6 octahedra that share corners with six equivalent Bi(1)Se6 octahedra, edges with four equivalent Bi(1)Se6 octahedra, and edges with eight equivalent Na(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and four equivalent Bi(1) atoms to form SeNa2Bi4 octahedra that share corners with six equivalent Se(1)Na2Bi4 octahedra, edges with four equivalent Se(1)Na2Bi4 octahedra, and edges with eight equivalent Se(2)Na4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Na(1) and two equivalent Bi(1) atoms to form SeNa4Bi2 octahedra that share corners with six equivalent Se(2)Na4Bi2 octahedra, edges with four equivalent Se(2)Na4Bi2 octahedra, and edges with eight equivalent Se(1)Na2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.259
_cell_length_b   4.259
_cell_length_c   5.836
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   105.885
_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
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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