The material described by Sr4Se3S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form SrSe6 octahedra that share corners with three equivalent Sr(2)Se3S3 octahedra, corners with three equivalent Sr(1)Se6 octahedra, edges with three equivalent Sr(2)Se3S3 octahedra, and edges with nine equivalent Sr(1)Se6 octahedra. The corner-sharing octahedra are not tilted. In the second Sr site, Sr(2) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form SrSe3S3 octahedra that share corners with three equivalent Sr(2)Se3S3 octahedra, corners with three equivalent Sr(1)Se6 octahedra, edges with three equivalent Sr(1)Se6 octahedra, and edges with nine equivalent Sr(2)Se3S3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form SeSr6 octahedra that share corners with three equivalent Se(2)Sr6 octahedra, corners with three equivalent S(1)Sr6 octahedra, edges with three equivalent Se(2)Sr6 octahedra, edges with three equivalent S(1)Sr6 octahedra, and edges with six equivalent Se(1)Sr6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to six equivalent Sr(1) atoms to form a mixture of edge and corner-sharing SeSr6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to six equivalent Sr(2) atoms to form SSr6 octahedra that share corners with six equivalent Se(1)Sr6 octahedra, edges with six equivalent Se(1)Sr6 octahedra, and edges with six equivalent S(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Sr4Se3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.594
_cell_length_b   14.594
_cell_length_c   14.594
_cell_angle_alpha   17.330
_cell_angle_beta   17.330
_cell_angle_gamma   17.330
_symmetry_Int_Tables_number   1
_cell_volume   240.695
_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
  Sr  Sr0  1  0.876  0.876  0.876  1.0
  Sr  Sr1  1  0.124  0.124  0.124  1.0
  Sr  Sr2  1  0.373  0.373  0.373  1.0
  Sr  Sr3  1  0.627  0.627  0.627  1.0
  Se  Se4  1  0.251  0.251  0.251  1.0
  Se  Se5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.749  0.749  0.749  1.0
  S  S7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Sr4Se3S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form SrSe6 octahedra that share corners with three equivalent Sr(2)Se3S3 octahedra, corners with three equivalent Sr(1)Se6 octahedra, edges with three equivalent Sr(2)Se3S3 octahedra, and edges with nine equivalent Sr(1)Se6 octahedra. The corner-sharing octahedra are not tilted. In the second Sr site, Sr(2) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form SrSe3S3 octahedra that share corners with three equivalent Sr(2)Se3S3 octahedra, corners with three equivalent Sr(1)Se6 octahedra, edges with three equivalent Sr(1)Se6 octahedra, and edges with nine equivalent Sr(2)Se3S3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form SeSr6 octahedra that share corners with three equivalent Se(2)Sr6 octahedra, corners with three equivalent S(1)Sr6 octahedra, edges with three equivalent Se(2)Sr6 octahedra, edges with three equivalent S(1)Sr6 octahedra, and edges with six equivalent Se(1)Sr6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to six equivalent Sr(1) atoms to form a mixture of edge and corner-sharing SeSr6 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to six equivalent Sr(2) atoms to form SSr6 octahedra that share corners with six equivalent Se(1)Sr6 octahedra, edges with six equivalent Se(1)Sr6 octahedra, and edges with six equivalent S(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_Sr4Se3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.594
_cell_length_b   14.594
_cell_length_c   14.594
_cell_angle_alpha   17.330
_cell_angle_beta   17.330
_cell_angle_gamma   17.330
_symmetry_Int_Tables_number   1
_cell_volume   240.695
_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
  Sr  Sr0  1  0.876  0.876  0.876  1.0
  Sr  Sr1  1  0.124  0.124  0.124  1.0
  Sr  Sr2  1  0.373  0.373  0.373  1.0
  Sr  Sr3  1  0.627  0.627  0.627  1.0
  Se  Se4  1  0.251  0.251  0.251  1.0
  Se  Se5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.749  0.749  0.749  1.0
  S  S7  1  0.000  0.000  0.000  1.0
[/CIF]
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