The material described by CaGdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with eight equivalent Gd(1)S6 octahedra. The corner-sharing octahedra are not tilted. Gd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form GdS6 octahedra that share corners with six equivalent Gd(1)S6 octahedra, edges with four equivalent Gd(1)S6 octahedra, and edges with eight equivalent Ca(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 Ca(1) and four equivalent Gd(1) atoms to form SCa2Gd4 octahedra that share corners with six equivalent S(1)Ca2Gd4 octahedra, edges with four equivalent S(1)Ca2Gd4 octahedra, and edges with eight equivalent S(2)Ca4Gd2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Ca(1) and two equivalent Gd(1) atoms to form SCa4Gd2 octahedra that share corners with six equivalent S(2)Ca4Gd2 octahedra, edges with four equivalent S(2)Ca4Gd2 octahedra, and edges with eight equivalent S(1)Ca2Gd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CaGdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.977
_cell_length_b   3.977
_cell_length_c   5.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   89.340
_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
  Gd  Gd1  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 material described by CaGdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with eight equivalent Gd(1)S6 octahedra. The corner-sharing octahedra are not tilted. Gd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form GdS6 octahedra that share corners with six equivalent Gd(1)S6 octahedra, edges with four equivalent Gd(1)S6 octahedra, and edges with eight equivalent Ca(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 Ca(1) and four equivalent Gd(1) atoms to form SCa2Gd4 octahedra that share corners with six equivalent S(1)Ca2Gd4 octahedra, edges with four equivalent S(1)Ca2Gd4 octahedra, and edges with eight equivalent S(2)Ca4Gd2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Ca(1) and two equivalent Gd(1) atoms to form SCa4Gd2 octahedra that share corners with six equivalent S(2)Ca4Gd2 octahedra, edges with four equivalent S(2)Ca4Gd2 octahedra, and edges with eight equivalent S(1)Ca2Gd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CaGdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.977
_cell_length_b   3.977
_cell_length_c   5.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   89.340
_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
  Gd  Gd1  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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