The material structure described by CaSm2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Ca(1)S6 octahedra, corners with three equivalent Sm(1)S6 octahedra, edges with three equivalent Ca(1)S6 octahedra, and edges with nine equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and three equivalent Sm(1) atoms to form SCa3Sm3 octahedra that share corners with three equivalent S(1)Ca3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Ca3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second S site, S(2) is bonded to six equivalent Sm(1) atoms to form SSm6 octahedra that share corners with six equivalent S(1)Ca3Sm3 octahedra, edges with six equivalent S(1)Ca3Sm3 octahedra, and edges with six equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_CaSm2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.015
_cell_length_b   4.015
_cell_length_c   9.828
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   137.225
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.333  0.667  0.656  1.0
  Sm  Sm2  1  0.667  0.333  0.344  1.0
  S  S3  1  0.333  0.667  0.166  1.0
  S  S4  1  0.667  0.333  0.834  1.0
  S  S5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by CaSm2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Ca(1) is bonded to six equivalent S(1) atoms to form CaS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and edges with six equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles are 2°. Sm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form SmS6 octahedra that share corners with three equivalent Ca(1)S6 octahedra, corners with three equivalent Sm(1)S6 octahedra, edges with three equivalent Ca(1)S6 octahedra, and edges with nine equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and three equivalent Sm(1) atoms to form SCa3Sm3 octahedra that share corners with three equivalent S(1)Ca3Sm3 octahedra, corners with three equivalent S(2)Sm6 octahedra, edges with three equivalent S(2)Sm6 octahedra, and edges with nine equivalent S(1)Ca3Sm3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second S site, S(2) is bonded to six equivalent Sm(1) atoms to form SSm6 octahedra that share corners with six equivalent S(1)Ca3Sm3 octahedra, edges with six equivalent S(1)Ca3Sm3 octahedra, and edges with six equivalent S(2)Sm6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_CaSm2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.015
_cell_length_b   4.015
_cell_length_c   9.828
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   137.225
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Sm  Sm1  1  0.333  0.667  0.656  1.0
  Sm  Sm2  1  0.667  0.333  0.344  1.0
  S  S3  1  0.333  0.667  0.166  1.0
  S  S4  1  0.667  0.333  0.834  1.0
  S  S5  1  0.000  0.000  0.500  1.0
[/CIF]
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