The material described by BaTiS3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent Ti(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 19°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ti(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the CIF card [CIF]
data_BaTiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.803
_cell_length_b   6.803
_cell_length_c   5.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.631
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.836  0.164  0.750  1.0
  S  S5  1  0.671  0.836  0.250  1.0
  S  S6  1  0.164  0.329  0.250  1.0
  S  S7  1  0.836  0.671  0.750  1.0
  S  S8  1  0.164  0.836  0.250  1.0
  S  S9  1  0.329  0.164  0.750  1.0
[/CIF]
.
The material described by BaTiS3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent Ti(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 19°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ti(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the CIF card [CIF]
data_BaTiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.803
_cell_length_b   6.803
_cell_length_c   5.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.631
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.836  0.164  0.750  1.0
  S  S5  1  0.671  0.836  0.250  1.0
  S  S6  1  0.164  0.329  0.250  1.0
  S  S7  1  0.836  0.671  0.750  1.0
  S  S8  1  0.164  0.836  0.250  1.0
  S  S9  1  0.329  0.164  0.750  1.0
[/CIF]
.