data_CsTbSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.72
_cell_length_c   17.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTbSiS4
_chemical_formula_sum   'Cs4 Tb4 Si4 S16'
_cell_volume   766.58
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.0  0.05  0.58  1.0
  Cs  Cs1  1  0.39  0.41  0.35  1.0
  Cs  Cs2  1  0.19  0.67  0.51  1.0
  Cs  Cs3  1  0.2  0.31  0.29  1.0
  Tb  Tb24  1  0.87  0.22  0.08  1.0
  Tb  Tb25  1  0.52  0.58  0.85  1.0
  Tb  Tb26  1  0.33  0.5  0.02  1.0
  Tb  Tb27  1  0.06  0.14  0.78  1.0
  Si  Si20  1  0.05  0.47  0.0  1.0
  Si  Si21  1  0.34  0.12  0.93  1.0
  Si  Si22  1  0.53  0.24  0.93  1.0
  Si  Si23  1  0.86  0.6  0.86  1.0
  S  S4  1  0.34  0.44  0.73  1.0
  S  S5  1  0.62  0.02  0.62  1.0
  S  S6  1  0.87  0.7  0.79  1.0
  S  S7  1  0.69  0.5  0.94  1.0
  S  S8  1  0.69  0.86  0.99  1.0
  S  S9  1  0.52  0.06  0.14  1.0
  S  S10  1  0.77  0.67  0.31  1.0
  S  S11  1  0.04  0.08  0.2  1.0
  S  S12  1  0.85  0.28  0.66  1.0
  S  S13  1  0.96  0.69  0.56  1.0
  S  S14  1  0.72  0.02  0.72  1.0
  S  S15  1  0.5  0.21  0.87  1.0
  S  S16  1  0.89  0.86  0.92  1.0
  S  S17  1  0.67  0.66  0.07  1.0
  S  S18  1  0.43  0.05  0.24  1.0
  S  S19  1  0.54  0.64  0.14  1.0

data_CsTbSiS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.39
_cell_length_b   6.72
_cell_length_c   17.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTbSiS4
_chemical_formula_sum   'Cs4 Tb4 Si4 S16'
_cell_volume   766.58
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.0  0.05  0.58  1.0
  Cs  Cs1  1  0.19  0.67  0.51  1.0
  Cs  Cs2  1  0.2  0.31  0.29  1.0
  Cs  Cs3  1  0.39  0.41  0.35  1.0
  Tb  Tb4  1  0.06  0.14  0.78  1.0
  Tb  Tb5  1  0.33  0.5  0.02  1.0
  Tb  Tb6  1  0.52  0.58  0.85  1.0
  Tb  Tb7  1  0.87  0.22  0.08  1.0
  Si  Si8  1  0.05  0.47  0.0  1.0
  Si  Si9  1  0.34  0.12  0.93  1.0
  Si  Si10  1  0.53  0.24  0.93  1.0
  Si  Si11  1  0.86  0.6  0.86  1.0
  S  S12  1  0.04  0.08  0.2  1.0
  S  S13  1  0.34  0.44  0.73  1.0
  S  S14  1  0.43  0.05  0.24  1.0
  S  S15  1  0.5  0.21  0.87  1.0
  S  S16  1  0.52  0.06  0.14  1.0
  S  S17  1  0.54  0.64  0.14  1.0
  S  S18  1  0.62  0.02  0.62  1.0
  S  S19  1  0.67  0.66  0.07  1.0
  S  S20  1  0.69  0.5  0.94  1.0
  S  S21  1  0.69  0.86  0.99  1.0
  S  S22  1  0.72  0.02  0.72  1.0
  S  S23  1  0.77  0.67  0.31  1.0
  S  S24  1  0.85  0.28  0.66  1.0
  S  S25  1  0.87  0.7  0.79  1.0
  S  S26  1  0.89  0.86  0.92  1.0
  S  S27  1  0.96  0.69  0.56  1.0

Cs Cs Cs Cs Tb Tb Tb Tb Si Si Si Si S S S S S S S S S S S S S S S S
Cs Cs Cs Cs Tb Tb Tb Tb Si Si Si Si S S S S S S S S S S S S S S S S 0 21 - - o 0 13 - o o 0 20 - o o 1 3 o o o 1 18 o o o 2 21 - o o 3 18 - o o 3 19 o o o 4 16 o - - 4 17 o o o 4 19 + o o 4 8 + o o 5 23 o o o 5 15 o o o 5 14 o o o 5 11 o o o 5 12 o o o 6 8 o o o 7 22 - o o 7 14 - - o 7 20 - o o 7 9 o o o 7 12 o o o 9 23 o o o 9 10 o o o 10 23 o o o 10 15 o o o 11 14 o o o 11 15 o o o 11 24 o o o 12 23 o o o 13 22 o o o 13 20 o o o 16 25 o o + 16 24 o o o 17 26 o o o 18 27 o o o 18 26 o + o 18 19 + + o 19 26 o o o 20 22 o o o 25 27 o o o 
CsTbSiS4 crystallizes in the triclinic P1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one S(10), one S(9), and two equivalent S(2) atoms. The Cs(1)-S(10) bond length is 2.44 Å. The Cs(1)-S(9) bond length is 2.33 Å. There is one shorter (2.58 Å) and one longer (4.05 Å) Cs(1)-S(2) bond length. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to one Cs(3), one Cs(4), one S(15), and one S(7) atom. The Cs(2)-Cs(3) bond length is 3.49 Å. The Cs(2)-Cs(4) bond length is 1.85 Å. The Cs(2)-S(15) bond length is 3.18 Å. The Cs(2)-S(7) bond length is 3.11 Å. In the third Cs site, Cs(3) is bonded in a single-bond geometry to one Cs(2), one S(10), and one S(2) atom. The Cs(3)-S(10) bond length is 1.71 Å. The Cs(3)-S(2) bond length is 4.19 Å. In the fourth Cs site, Cs(4) is bonded in a 2-coordinate geometry to one Cs(2), one S(15), one S(7), and one S(8) atom. The Cs(4)-S(15) bond length is 2.43 Å. The Cs(4)-S(7) bond length is 3.66 Å. The Cs(4)-S(8) bond length is 2.33 Å. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 3-coordinate geometry to one Si(1), one S(14), one S(5), one S(6), and one S(8) atom. The Tb(1)-Si(1) bond length is 2.56 Å. The Tb(1)-S(14) bond length is 3.24 Å. The Tb(1)-S(5) bond length is 3.09 Å. The Tb(1)-S(6) bond length is 2.66 Å. The Tb(1)-S(8) bond length is 2.59 Å. In the second Tb site, Tb(2) is bonded in a 5-coordinate geometry to one Si(4), one S(1), one S(12), one S(3), and one S(4) atom. The Tb(2)-Si(4) bond length is 2.16 Å. The Tb(2)-S(1) bond length is 2.59 Å. The Tb(2)-S(12) bond length is 2.47 Å. The Tb(2)-S(3) bond length is 2.56 Å. The Tb(2)-S(4) bond length is 2.02 Å. In the third Tb site, Tb(3) is bonded in a distorted single-bond geometry to one Si(1), one S(14), one S(16), and one S(4) atom. The Tb(3)-Si(1) bond length is 1.80 Å. The Tb(3)-S(14) bond length is 2.66 Å. The Tb(3)-S(16) bond length is 2.70 Å. The Tb(3)-S(4) bond length is 2.71 Å. In the fourth Tb site, Tb(4) is bonded in a 3-coordinate geometry to one S(1), one S(11), and one S(9) atom. The Tb(4)-S(1) bond length is 2.87 Å. The Tb(4)-S(11) bond length is 2.56 Å. The Tb(4)-S(9) bond length is 2.70 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Tb(1), one Tb(3), and one S(4) atom. The Si(1)-S(4) bond length is 2.55 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one Si(3) and one S(12) atom. The Si(2)-Si(3) bond length is 1.50 Å. The Si(2)-S(12) bond length is 1.64 Å. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Si(2), one S(12), and one S(4) atom. The Si(3)-S(12) bond length is 1.15 Å. The Si(3)-S(4) bond length is 2.03 Å. In the fourth Si site, Si(4) is bonded in a 4-coordinate geometry to one Tb(2), one S(13), one S(3), and one S(4) atom. The Si(4)-S(13) bond length is 2.05 Å. The Si(4)-S(3) bond length is 1.44 Å. The Si(4)-S(4) bond length is 1.84 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Tb(2) and one Tb(4) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Cs(3), two equivalent Cs(1), one S(11), and one S(9) atom. The S(2)-S(11) bond length is 1.84 Å. The S(2)-S(9) bond length is 2.31 Å. In the third S site, S(3) is bonded in a single-bond geometry to one Tb(2) and one Si(4) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Tb(2), one Tb(3), one Si(1), one Si(3), one Si(4), and one S(14) atom. The S(4)-S(14) bond length is 2.64 Å. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Tb(1), one S(13), and one S(14) atom. The S(5)-S(13) bond length is 1.73 Å. The S(5)-S(14) bond length is 1.96 Å. In the sixth S site, S(6) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one S(15) atom. The S(6)-S(15) bond length is 1.84 Å. In the seventh S site, S(7) is bonded in a water-like geometry to one Cs(2) and one Cs(4) atom. In the eighth S site, S(8) is bonded in a bent 120 degrees geometry to one Cs(4), one Tb(1), and one S(15) atom. The S(8)-S(15) bond length is 2.53 Å. In the ninth S site, S(9) is bonded in a 2-coordinate geometry to one Cs(1), one Tb(4), and one S(2) atom. In the tenth S site, S(10) is bonded in an L-shaped geometry to one Cs(1) and one Cs(3) atom. In the eleventh S site, S(11) is bonded in a 1-coordinate geometry to one Tb(4) and one S(2) atom. In the twelfth S site, S(12) is bonded in a distorted single-bond geometry to one Tb(2), one Si(2), and one Si(3) atom. In the thirteenth S site, S(13) is bonded in a 1-coordinate geometry to one Si(4) and one S(5) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(3), one S(16), one S(4), and one S(5) atom. The S(14)-S(16) bond length is 1.42 Å. In the fifteenth S site, S(15) is bonded in a 4-coordinate geometry to one Cs(2), one Cs(4), one S(6), and one S(8) atom. In the sixteenth S site, S(16) is bonded in a 2-coordinate geometry to one Tb(3) and one S(14) atom.