The structure described by Ba2ThS6 crystallizes in the tetragonal P4_2/nmc space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent S(2) and six equivalent S(1) atoms. Th(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1), one Th(1), and one S(1) atom to form a mixture of distorted corner and edge-sharing SBa3ThS trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Th(1) atoms. is represented by the CIF file [CIF]
data_Ba2ThS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.539
_cell_length_b   5.539
_cell_length_c   16.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.571
_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  0.000  0.000  0.137  1.0
  Ba  Ba1  1  0.500  0.500  0.637  1.0
  Ba  Ba2  1  0.500  0.500  0.363  1.0
  Ba  Ba3  1  0.000  0.000  0.863  1.0
  Th  Th4  1  0.000  0.000  0.500  1.0
  Th  Th5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.312  0.500  0.168  1.0
  S  S7  1  0.688  0.500  0.168  1.0
  S  S8  1  0.000  0.812  0.668  1.0
  S  S9  1  0.000  0.188  0.668  1.0
  S  S10  1  0.188  0.000  0.332  1.0
  S  S11  1  0.812  0.000  0.332  1.0
  S  S12  1  0.500  0.688  0.832  1.0
  S  S13  1  0.500  0.312  0.832  1.0
  S  S14  1  0.000  0.500  0.974  1.0
  S  S15  1  0.000  0.500  0.474  1.0
  S  S16  1  0.500  0.000  0.526  1.0
  S  S17  1  0.500  0.000  0.026  1.0
[/CIF]
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The structure described by Ba2ThS6 crystallizes in the tetragonal P4_2/nmc space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent S(2) and six equivalent S(1) atoms. Th(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1), one Th(1), and one S(1) atom to form a mixture of distorted corner and edge-sharing SBa3ThS trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Th(1) atoms. is represented by the CIF file [CIF]
data_Ba2ThS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.539
_cell_length_b   5.539
_cell_length_c   16.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.571
_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  0.000  0.000  0.137  1.0
  Ba  Ba1  1  0.500  0.500  0.637  1.0
  Ba  Ba2  1  0.500  0.500  0.363  1.0
  Ba  Ba3  1  0.000  0.000  0.863  1.0
  Th  Th4  1  0.000  0.000  0.500  1.0
  Th  Th5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.312  0.500  0.168  1.0
  S  S7  1  0.688  0.500  0.168  1.0
  S  S8  1  0.000  0.812  0.668  1.0
  S  S9  1  0.000  0.188  0.668  1.0
  S  S10  1  0.188  0.000  0.332  1.0
  S  S11  1  0.812  0.000  0.332  1.0
  S  S12  1  0.500  0.688  0.832  1.0
  S  S13  1  0.500  0.312  0.832  1.0
  S  S14  1  0.000  0.500  0.974  1.0
  S  S15  1  0.000  0.500  0.474  1.0
  S  S16  1  0.500  0.000  0.526  1.0
  S  S17  1  0.500  0.000  0.026  1.0
[/CIF]
.