The crystal structure described by CaTiS2 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 distorted CaS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Ca(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Ca(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SCa3Ti3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.645
_cell_length_b   3.645
_cell_length_c   6.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   75.272
_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  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.780  1.0
  S  S3  1  0.667  0.333  0.220  1.0
[/CIF]
.
The crystal structure described by CaTiS2 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 distorted CaS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Ca(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Ca(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Ca(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Ca(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SCa3Ti3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.645
_cell_length_b   3.645
_cell_length_c   6.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   75.272
_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  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.780  1.0
  S  S3  1  0.667  0.333  0.220  1.0
[/CIF]
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