The structure described by NaInSe2 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 In(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 6°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 6°. Se(1) is bonded to three equivalent Na(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeNa3In3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.326
_cell_length_b   7.326
_cell_length_c   7.326
_cell_angle_alpha   31.662
_cell_angle_beta   31.662
_cell_angle_gamma   31.662
_symmetry_Int_Tables_number   1
_cell_volume   96.188
_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
  In  In1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.741  0.741  0.741  1.0
  Se  Se3  1  0.259  0.259  0.259  1.0
[/CIF]
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The structure described by NaInSe2 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 In(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 6°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 6°. Se(1) is bonded to three equivalent Na(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeNa3In3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.326
_cell_length_b   7.326
_cell_length_c   7.326
_cell_angle_alpha   31.662
_cell_angle_beta   31.662
_cell_angle_gamma   31.662
_symmetry_Int_Tables_number   1
_cell_volume   96.188
_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
  In  In1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.741  0.741  0.741  1.0
  Se  Se3  1  0.259  0.259  0.259  1.0
[/CIF]
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