The crystal structure described by NaPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Pr(1)S6 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form PrS6 octahedra that share corners with six equivalent Pr(1)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Pr(1) atoms to form SNa2Pr4 octahedra that share corners with six equivalent S(1)Na2Pr4 octahedra, edges with four equivalent S(1)Na2Pr4 octahedra, and edges with eight equivalent S(2)Na4Pr2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Pr(1) atoms to form SNa4Pr2 octahedra that share corners with six equivalent S(2)Na4Pr2 octahedra, edges with four equivalent S(2)Na4Pr2 octahedra, and edges with eight equivalent S(1)Na2Pr4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.151
_cell_length_b   4.151
_cell_length_c   5.640
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.163
_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
  Pr  Pr1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by NaPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with four equivalent Na(1)S6 octahedra, and edges with eight equivalent Pr(1)S6 octahedra. The corner-sharing octahedra are not tilted. Pr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form PrS6 octahedra that share corners with six equivalent Pr(1)S6 octahedra, edges with four equivalent Pr(1)S6 octahedra, and edges with eight equivalent Na(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1) and four equivalent Pr(1) atoms to form SNa2Pr4 octahedra that share corners with six equivalent S(1)Na2Pr4 octahedra, edges with four equivalent S(1)Na2Pr4 octahedra, and edges with eight equivalent S(2)Na4Pr2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Na(1) and two equivalent Pr(1) atoms to form SNa4Pr2 octahedra that share corners with six equivalent S(2)Na4Pr2 octahedra, edges with four equivalent S(2)Na4Pr2 octahedra, and edges with eight equivalent S(1)Na2Pr4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaPrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.151
_cell_length_b   4.151
_cell_length_c   5.640
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.163
_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
  Pr  Pr1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.500  0.500  0.000  1.0
[/CIF]
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