The material structure described by MgTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Mg(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 Mg(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SMg3Ti3 pentagonal pyramids. is represented by the CIF file [CIF]
data_MgTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.489
_cell_length_b   3.489
_cell_length_c   6.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.848
_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
  Mg  Mg0  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  0.245  1.0
  S  S3  1  0.667  0.333  0.755  1.0
[/CIF]
.
The material structure described by MgTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Mg(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 Mg(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SMg3Ti3 pentagonal pyramids. is represented by the CIF file [CIF]
data_MgTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.489
_cell_length_b   3.489
_cell_length_c   6.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.848
_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
  Mg  Mg0  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  0.245  1.0
  S  S3  1  0.667  0.333  0.755  1.0
[/CIF]
.