The material described by NaLaSe2 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 La(1)Se6 octahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form LaSe6 octahedra that share corners with six equivalent La(1)Se6 octahedra, edges with four equivalent La(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 La(1) atoms to form SeNa2La4 octahedra that share corners with six equivalent Se(1)Na2La4 octahedra, edges with four equivalent Se(1)Na2La4 octahedra, and edges with eight equivalent Se(2)Na4La2 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 La(1) atoms to form SeNa4La2 octahedra that share corners with six equivalent Se(2)Na4La2 octahedra, edges with four equivalent Se(2)Na4La2 octahedra, and edges with eight equivalent Se(1)Na2La4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaLaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.372
_cell_length_b   4.372
_cell_length_c   5.910
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.967
_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
  La  La1  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 material described by NaLaSe2 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 La(1)Se6 octahedra. The corner-sharing octahedra are not tilted. La(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form LaSe6 octahedra that share corners with six equivalent La(1)Se6 octahedra, edges with four equivalent La(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 La(1) atoms to form SeNa2La4 octahedra that share corners with six equivalent Se(1)Na2La4 octahedra, edges with four equivalent Se(1)Na2La4 octahedra, and edges with eight equivalent Se(2)Na4La2 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 La(1) atoms to form SeNa4La2 octahedra that share corners with six equivalent Se(2)Na4La2 octahedra, edges with four equivalent Se(2)Na4La2 octahedra, and edges with eight equivalent Se(1)Na2La4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaLaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.372
_cell_length_b   4.372
_cell_length_c   5.910
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.967
_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
  La  La1  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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