The crystal structure described by NaLaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Na(1) is bonded to six S(1,1,1) atoms to form NaS6 octahedra that share corners with two equivalent La(1)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. La(1) is bonded to six equivalent S(1) atoms to form LaS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with four equivalent La(1)S6 octahedra, edges with four equivalent La(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second S site, S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third S site, S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF card [CIF]
data_NaLaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.331
_cell_length_b   7.331
_cell_length_c   7.331
_cell_angle_alpha   133.454
_cell_angle_beta   133.454
_cell_angle_gamma   67.943
_symmetry_Int_Tables_number   1
_cell_volume   204.063
_cell_formula_units_Z   2
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
  Na  Na1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.250  0.750  0.500  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.487  0.987  0.500  1.0
  S  S5  1  0.013  0.513  0.500  1.0
  S  S6  1  0.737  0.737  0.000  1.0
  S  S7  1  0.263  0.263  0.000  1.0
[/CIF]
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The crystal structure described by NaLaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Na(1) is bonded to six S(1,1,1) atoms to form NaS6 octahedra that share corners with two equivalent La(1)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. La(1) is bonded to six equivalent S(1) atoms to form LaS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with four equivalent La(1)S6 octahedra, edges with four equivalent La(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second S site, S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third S site, S(1) is bonded to three equivalent Na(1) and three equivalent La(1) atoms to form a mixture of corner and edge-sharing SNa3La3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF card [CIF]
data_NaLaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.331
_cell_length_b   7.331
_cell_length_c   7.331
_cell_angle_alpha   133.454
_cell_angle_beta   133.454
_cell_angle_gamma   67.943
_symmetry_Int_Tables_number   1
_cell_volume   204.063
_cell_formula_units_Z   2
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
  Na  Na1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.250  0.750  0.500  1.0
  La  La3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.487  0.987  0.500  1.0
  S  S5  1  0.013  0.513  0.500  1.0
  S  S6  1  0.737  0.737  0.000  1.0
  S  S7  1  0.263  0.263  0.000  1.0
[/CIF]
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