data_Tb12Si5S28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   11.38
_cell_length_c   11.39
_cell_angle_alpha   60.43
_cell_angle_beta   64.39
_cell_angle_gamma   64.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12Si5S28
_chemical_formula_sum   'Tb12 Si5 S28'
_cell_volume   961.42
_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
  Tb  Tb0  1  0.32  0.28  0.66  1.0
  Tb  Tb1  1  0.36  0.5  0.77  1.0
  Tb  Tb2  1  0.96  0.87  0.05  1.0
  Tb  Tb3  1  0.85  0.59  0.05  1.0
  Tb  Tb4  1  0.29  0.48  0.47  1.0
  Tb  Tb5  1  0.45  0.41  0.01  1.0
  Tb  Tb6  1  0.39  0.61  0.89  1.0
  Tb  Tb7  1  0.35  0.94  0.59  1.0
  Tb  Tb8  1  0.86  0.35  0.19  1.0
  Tb  Tb9  1  0.7  0.53  0.63  1.0
  Tb  Tb10  1  0.29  0.72  0.78  1.0
  Tb  Tb11  1  0.43  0.89  0.19  1.0
  Si  Si12  1  0.95  0.86  0.39  1.0
  Si  Si13  1  0.82  0.86  0.09  1.0
  Si  Si14  1  0.85  0.61  0.3  1.0
  Si  Si15  1  0.84  0.81  0.53  1.0
  Si  Si16  1  0.93  0.33  0.34  1.0
  S  S17  1  0.85  0.93  0.13  1.0
  S  S18  1  0.84  0.71  0.87  1.0
  S  S19  1  0.85  0.53  0.23  1.0
  S  S20  1  0.77  0.79  0.12  1.0
  S  S21  1  0.47  0.41  0.4  1.0
  S  S22  1  0.24  0.31  0.04  1.0
  S  S23  1  0.75  0.99  0.11  1.0
  S  S24  1  0.69  0.86  0.75  1.0
  S  S25  1  0.61  0.71  0.6  1.0
  S  S26  1  0.57  0.74  0.3  1.0
  S  S27  1  0.4  0.08  0.93  1.0
  S  S28  1  0.39  0.26  0.14  1.0
  S  S29  1  0.01  0.49  0.21  1.0
  S  S30  1  0.03  0.66  0.41  1.0
  S  S31  1  0.14  0.7  0.68  1.0
  S  S32  1  0.12  0.89  0.92  1.0
  S  S33  1  0.18  0.44  0.21  1.0
  S  S34  1  0.17  0.43  0.51  1.0
  S  S35  1  0.67  0.1  0.73  1.0
  S  S36  1  0.98  0.67  0.71  1.0
  S  S37  1  0.67  0.58  0.05  1.0
  S  S38  1  0.48  0.03  0.94  1.0
  S  S39  1  0.46  0.62  0.91  1.0
  S  S40  1  0.46  0.3  0.5  1.0
  S  S41  1  0.82  0.02  0.97  1.0
  S  S42  1  0.98  0.09  0.22  1.0
  S  S43  1  0.18  0.57  0.67  1.0
  S  S44  1  0.01  0.66  0.92  1.0

data_Tb12Si5S28
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.85
_cell_length_b   11.38
_cell_length_c   11.39
_cell_angle_alpha   60.43
_cell_angle_beta   64.39
_cell_angle_gamma   64.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12Si5S28
_chemical_formula_sum   'Tb12 Si5 S28'
_cell_volume   961.42
_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
  Tb  Tb0  1  0.29  0.48  0.47  1.0
  Tb  Tb1  1  0.29  0.72  0.78  1.0
  Tb  Tb2  1  0.32  0.28  0.66  1.0
  Tb  Tb3  1  0.35  0.94  0.59  1.0
  Tb  Tb4  1  0.36  0.5  0.77  1.0
  Tb  Tb5  1  0.39  0.61  0.89  1.0
  Tb  Tb6  1  0.43  0.89  0.19  1.0
  Tb  Tb7  1  0.45  0.41  0.01  1.0
  Tb  Tb8  1  0.7  0.53  0.63  1.0
  Tb  Tb9  1  0.85  0.59  0.05  1.0
  Tb  Tb10  1  0.86  0.35  0.19  1.0
  Tb  Tb11  1  0.96  0.87  0.05  1.0
  Si  Si12  1  0.82  0.86  0.09  1.0
  Si  Si13  1  0.84  0.81  0.53  1.0
  Si  Si14  1  0.85  0.61  0.3  1.0
  Si  Si15  1  0.93  0.33  0.34  1.0
  Si  Si16  1  0.95  0.86  0.39  1.0
  S  S17  1  0.01  0.49  0.21  1.0
  S  S18  1  0.01  0.66  0.92  1.0
  S  S19  1  0.03  0.66  0.41  1.0
  S  S20  1  0.12  0.89  0.92  1.0
  S  S21  1  0.14  0.7  0.68  1.0
  S  S22  1  0.17  0.43  0.51  1.0
  S  S23  1  0.18  0.44  0.21  1.0
  S  S24  1  0.18  0.57  0.67  1.0
  S  S25  1  0.24  0.31  0.04  1.0
  S  S26  1  0.39  0.26  0.14  1.0
  S  S27  1  0.4  0.08  0.93  1.0
  S  S28  1  0.46  0.62  0.91  1.0
  S  S29  1  0.46  0.3  0.5  1.0
  S  S30  1  0.47  0.41  0.4  1.0
  S  S31  1  0.48  0.03  0.94  1.0
  S  S32  1  0.57  0.74  0.3  1.0
  S  S33  1  0.61  0.71  0.6  1.0
  S  S34  1  0.67  0.1  0.73  1.0
  S  S35  1  0.67  0.58  0.05  1.0
  S  S36  1  0.69  0.86  0.75  1.0
  S  S37  1  0.75  0.99  0.11  1.0
  S  S38  1  0.77  0.79  0.12  1.0
  S  S39  1  0.82  0.02  0.97  1.0
  S  S40  1  0.84  0.71  0.87  1.0
  S  S41  1  0.85  0.53  0.23  1.0
  S  S42  1  0.85  0.93  0.13  1.0
  S  S43  1  0.98  0.09  0.22  1.0
  S  S44  1  0.98  0.67  0.71  1.0

Tb Tb Tb Tb Tb Tb Tb Tb Tb Tb Tb Tb Si Si Si Si Si S S S S S S S S S S S S S S S S S S S S S S S S S S S S
Tb12Si5S28 crystallizes in the triclinic P1 space group. There are twelve inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted single-bond geometry to one S(11), one S(19), one S(24), and one S(27) atom. The Tb(1)-S(11) bond length is 2.99 Å. The Tb(1)-S(19) bond length is 3.32 Å. The Tb(1)-S(24) bond length is 1.73 Å. The Tb(1)-S(27) bond length is 3.06 Å. In the second Tb site, Tb(2) is bonded in a 2-coordinate geometry to one Tb(11), one S(15), one S(27), and one S(6) atom. The Tb(2)-Tb(11) bond length is 2.41 Å. The Tb(2)-S(15) bond length is 2.53 Å. The Tb(2)-S(27) bond length is 2.11 Å. The Tb(2)-S(6) bond length is 2.78 Å. In the third Tb site, Tb(3) is bonded in a 4-coordinate geometry to one Si(2), one S(1), one S(16), and one S(25) atom. The Tb(3)-Si(2) bond length is 1.31 Å. The Tb(3)-S(1) bond length is 1.23 Å. The Tb(3)-S(16) bond length is 1.60 Å. The Tb(3)-S(25) bond length is 1.81 Å. In the fourth Tb site, Tb(4) is bonded in a 4-coordinate geometry to one S(2), one S(21), one S(28), and one S(3) atom. The Tb(4)-S(2) bond length is 1.83 Å. The Tb(4)-S(21) bond length is 1.75 Å. The Tb(4)-S(28) bond length is 1.83 Å. The Tb(4)-S(3) bond length is 1.85 Å. In the fifth Tb site, Tb(5) is bonded in a 1-coordinate geometry to one S(18), one S(27), and one S(5) atom. The Tb(5)-S(18) bond length is 1.32 Å. The Tb(5)-S(27) bond length is 2.64 Å. The Tb(5)-S(5) bond length is 1.64 Å. In the sixth Tb site, Tb(6) is bonded in a distorted single-bond geometry to one S(12), one S(17), and one S(6) atom. The Tb(6)-S(12) bond length is 1.72 Å. The Tb(6)-S(17) bond length is 2.71 Å. The Tb(6)-S(6) bond length is 2.58 Å. In the seventh Tb site, Tb(7) is bonded in a single-bond geometry to one Tb(11) and one S(23) atom. The Tb(7)-Tb(11) bond length is 1.63 Å. The Tb(7)-S(23) bond length is 0.92 Å. In the eighth Tb site, Tb(8) is bonded in a distorted single-bond geometry to one Tb(11), one S(15), and one S(9) atom. The Tb(8)-Tb(11) bond length is 2.39 Å. The Tb(8)-S(15) bond length is 3.51 Å. The Tb(8)-S(9) bond length is 2.73 Å. In the ninth Tb site, Tb(9) is bonded in a 3-coordinate geometry to one Si(5), one S(26), one S(3), and one S(6) atom. The Tb(9)-Si(5) bond length is 1.94 Å. The Tb(9)-S(26) bond length is 2.62 Å. The Tb(9)-S(3) bond length is 2.20 Å. The Tb(9)-S(6) bond length is 3.30 Å. In the tenth Tb site, Tb(10) is bonded in a single-bond geometry to one S(9) atom. The Tb(10)-S(9) bond length is 1.70 Å. In the eleventh Tb site, Tb(11) is bonded in a 7-coordinate geometry to one Tb(2), one Tb(7), one Tb(8), one S(15), one S(16), one S(28), and one S(9) atom. The Tb(11)-S(15) bond length is 2.31 Å. The Tb(11)-S(16) bond length is 2.65 Å. The Tb(11)-S(28) bond length is 2.74 Å. The Tb(11)-S(9) bond length is 2.88 Å. In the twelfth Tb site, Tb(12) is bonded in a distorted bent 120 degrees geometry to one S(10) and one S(22) atom. The Tb(12)-S(10) bond length is 1.90 Å. The Tb(12)-S(22) bond length is 2.39 Å. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Si(4), one S(14), and one S(26) atom. The Si(1)-Si(4) bond length is 1.49 Å. The Si(1)-S(14) bond length is 1.99 Å. The Si(1)-S(26) bond length is 2.40 Å. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to one Tb(3), one S(1), one S(25), one S(4), and one S(7) atom. The Si(2)-S(1) bond length is 1.16 Å. The Si(2)-S(25) bond length is 1.66 Å. The Si(2)-S(4) bond length is 0.99 Å. The Si(2)-S(7) bond length is 1.44 Å. In the third Si site, Si(3) is bonded in a 1-coordinate geometry to one S(13) and one S(3) atom. The Si(3)-S(13) bond length is 1.87 Å. The Si(3)-S(3) bond length is 1.53 Å. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to one Si(1), one S(14), one S(20), one S(8), and one S(9) atom. The Si(4)-S(14) bond length is 2.31 Å. The Si(4)-S(20) bond length is 2.41 Å. The Si(4)-S(8) bond length is 2.52 Å. The Si(4)-S(9) bond length is 2.67 Å. In the fifth Si site, Si(5) is bonded in a 3-coordinate geometry to one Tb(9), one S(13), and one S(3) atom. The Si(5)-S(13) bond length is 1.87 Å. The Si(5)-S(3) bond length is 1.94 Å. There are twenty-eight inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Tb(3), one Si(2), and one S(7) atom. The S(1)-S(7) bond length is 0.99 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Tb(4), one S(20), and one S(8) atom. The S(2)-S(20) bond length is 1.89 Å. The S(2)-S(8) bond length is 2.03 Å. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Tb(4), one Tb(9), one Si(3), one Si(5), and one S(13) atom. The S(3)-S(13) bond length is 1.39 Å. In the fourth S site, S(4) is bonded in a single-bond geometry to one Si(2) atom. In the fifth S site, S(5) is bonded in a distorted single-bond geometry to one Tb(5) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Tb(2), one Tb(6), one Tb(9), and one S(12) atom. The S(6)-S(12) bond length is 2.02 Å. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Si(2), one S(1), and one S(25) atom. The S(7)-S(25) bond length is 1.32 Å. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Si(4), one S(19), and one S(2) atom. The S(8)-S(19) bond length is 2.59 Å. In the ninth S site, S(9) is bonded in a distorted single-bond geometry to one Tb(10), one Tb(11), one Tb(8), and one Si(4) atom. In the tenth S site, S(10) is bonded in a distorted single-bond geometry to one Tb(12) atom. In the eleventh S site, S(11) is bonded in a 2-coordinate geometry to one Tb(1) and one S(22) atom. The S(11)-S(22) bond length is 0.78 Å. In the twelfth S site, S(12) is bonded in a single-bond geometry to one Tb(6) and one S(6) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Si(3), one Si(5), one S(17), and one S(3) atom. The S(13)-S(17) bond length is 1.52 Å. In the fourteenth S site, S(14) is bonded in a 1-coordinate geometry to one Si(1) and one Si(4) atom. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Tb(11), one Tb(2), one Tb(8), one S(20), one S(27), and one S(28) atom. The S(15)-S(20) bond length is 1.65 Å. The S(15)-S(27) bond length is 1.42 Å. The S(15)-S(28) bond length is 2.33 Å. In the sixteenth S site, S(16) is bonded in a distorted single-bond geometry to one Tb(11) and one Tb(3) atom. In the seventeenth S site, S(17) is bonded in a 2-coordinate geometry to one Tb(6) and one S(13) atom. In the eighteenth S site, S(18) is bonded in a single-bond geometry to one Tb(5) atom. In the nineteenth S site, S(19) is bonded in a 3-coordinate geometry to one Tb(1), one S(22), and one S(8) atom. The S(19)-S(22) bond length is 2.35 Å. In the twentieth S site, S(20) is bonded in a 4-coordinate geometry to one Si(4), one S(15), one S(2), and one S(27) atom. The S(20)-S(27) bond length is 1.77 Å. In the twenty-first S site, S(21) is bonded in a single-bond geometry to one Tb(4) atom. In the twenty-second S site, S(22) is bonded in a distorted water-like geometry to one Tb(12), one S(11), and one S(19) atom. In the twenty-third S site, S(23) is bonded in a single-bond geometry to one Tb(7) atom. In the twenty-fourth S site, S(24) is bonded in a distorted single-bond geometry to one Tb(1) atom. In the twenty-fifth S site, S(25) is bonded in a 3-coordinate geometry to one Tb(3), one Si(2), and one S(7) atom. In the twenty-sixth S site, S(26) is bonded in a bent 150 degrees geometry to one Tb(9) and one Si(1) atom. In the twenty-seventh S site, S(27) is bonded in a 5-coordinate geometry to one Tb(1), one Tb(2), one Tb(5), one S(15), and one S(20) atom. In the twenty-eighth S site, S(28) is bonded in a distorted single-bond geometry to one Tb(11), one Tb(4), and one S(15) atom.