The structure described by ThSiS crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent S(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Th(1) and four equivalent Si(1) atoms. S(1) is bonded to five equivalent Th(1) atoms to form a mixture of distorted corner and edge-sharing STh5 trigonal bipyramids. is represented by the CIF file [CIF]
data_ThSiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.034
_cell_length_b   9.034
_cell_length_c   9.034
_cell_angle_alpha   154.988
_cell_angle_beta   154.988
_cell_angle_gamma   35.665
_symmetry_Int_Tables_number   1
_cell_volume   131.658
_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
  Th  Th0  1  0.863  0.863  0.000  1.0
  Th  Th1  1  0.137  0.137  0.000  1.0
  Si  Si2  1  0.000  0.500  0.500  1.0
  Si  Si3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.688  0.688  0.000  1.0
  S  S5  1  0.312  0.312  0.000  1.0
[/CIF]
.
The structure described by ThSiS crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a 9-coordinate geometry to four equivalent Si(1) and five equivalent S(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Th(1) and four equivalent Si(1) atoms. S(1) is bonded to five equivalent Th(1) atoms to form a mixture of distorted corner and edge-sharing STh5 trigonal bipyramids. is represented by the CIF file [CIF]
data_ThSiS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.034
_cell_length_b   9.034
_cell_length_c   9.034
_cell_angle_alpha   154.988
_cell_angle_beta   154.988
_cell_angle_gamma   35.665
_symmetry_Int_Tables_number   1
_cell_volume   131.658
_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
  Th  Th0  1  0.863  0.863  0.000  1.0
  Th  Th1  1  0.137  0.137  0.000  1.0
  Si  Si2  1  0.000  0.500  0.500  1.0
  Si  Si3  1  0.500  0.000  0.500  1.0
  S  S4  1  0.688  0.688  0.000  1.0
  S  S5  1  0.312  0.312  0.000  1.0
[/CIF]
.