data_SmPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.38
_cell_length_b   12.38
_cell_length_c   12.38
_cell_angle_alpha   127.49
_cell_angle_beta   127.49
_cell_angle_gamma   77.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPS4
_chemical_formula_sum   'Sm8 P8 S32'
_cell_volume   1157.74
_cell_formula_units_Z   8
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
  Sm  Sm0  1  0.0  0.0  0.0  1.0
  Sm  Sm1  1  0.0  0.47  0.83  1.0
  Sm  Sm2  1  0.47  0.0  0.83  1.0
  Sm  Sm3  1  0.0  0.0  0.66  1.0
  Sm  Sm4  1  0.0  0.0  0.48  1.0
  Sm  Sm5  1  0.0  0.47  0.0  1.0
  Sm  Sm6  1  0.47  0.0  0.0  1.0
  Sm  Sm7  1  0.0  0.0  0.83  1.0
  P  P8  1  0.89  0.74  0.59  1.0
  P  P9  1  0.89  0.26  0.24  1.0
  P  P10  1  0.74  0.41  0.07  1.0
  P  P11  1  0.74  0.06  0.41  1.0
  P  P12  1  0.06  0.74  0.24  1.0
  P  P13  1  0.59  0.74  0.24  1.0
  P  P14  1  0.74  0.59  0.41  1.0
  P  P15  1  0.21  0.41  0.41  1.0
  S  S16  1  0.99  0.99  0.38  1.0
  S  S17  1  0.01  0.96  0.38  1.0
  S  S18  1  0.99  0.48  0.21  1.0
  S  S19  1  0.01  0.47  0.21  1.0
  S  S20  1  0.48  0.99  0.45  1.0
  S  S21  1  0.99  0.49  0.11  1.0
  S  S22  1  0.49  0.48  0.62  1.0
  S  S23  1  0.99  0.99  0.28  1.0
  S  S24  1  0.76  0.71  0.12  1.0
  S  S25  1  0.76  0.76  0.3  1.0
  S  S26  1  0.71  0.71  0.95  1.0
  S  S27  1  0.76  0.76  0.36  1.0
  S  S28  1  0.71  0.71  0.7  1.0
  S  S29  1  0.71  0.76  0.53  1.0
  S  S30  1  0.76  0.71  0.88  1.0
  S  S31  1  0.19  0.29  0.12  1.0
  S  S32  1  0.71  0.29  0.36  1.0
  S  S33  1  0.19  0.71  0.53  1.0
  S  S34  1  0.76  0.29  0.53  1.0
  S  S35  1  0.71  0.19  0.12  1.0
  S  S36  1  0.76  0.29  0.78  1.0
  S  S37  1  0.76  0.24  0.95  1.0
  S  S38  1  0.71  0.24  0.3  1.0
  S  S39  1  0.76  0.19  0.7  1.0
  S  S40  1  0.99  0.46  0.45  1.0
  S  S41  1  0.49  0.47  0.28  1.0
  S  S42  1  0.51  0.48  0.28  1.0
  S  S43  1  0.47  0.49  0.38  1.0
  S  S44  1  0.01  0.99  0.03  1.0
  S  S45  1  0.99  0.47  0.55  1.0
  S  S46  1  0.49  0.01  0.21  1.0
  S  S47  1  0.01  0.49  0.45  1.0

data_SmPS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.95
_cell_length_b   10.95
_cell_length_c   12.38
_cell_angle_alpha   116.25
_cell_angle_beta   116.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPS4
_chemical_formula_sum   'Sm8 P8 S32'
_cell_volume   1157.74
_cell_formula_units_Z   8
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
  Sm  Sm0  1  0.0  0.0  0.0  1.0
  Sm  Sm1  1  0.0  0.53  0.53  1.0
  Sm  Sm2  1  0.35  0.83  0.35  1.0
  Sm  Sm3  1  0.48  0.48  0.48  1.0
  Sm  Sm4  1  0.53  0.0  0.53  1.0
  Sm  Sm5  1  0.66  0.66  0.66  1.0
  Sm  Sm6  1  0.83  0.83  0.83  1.0
  Sm  Sm7  1  0.83  0.35  0.35  1.0
  P  P8  1  0.0  0.2  0.79  1.0
  P  P9  1  0.35  0.68  0.61  1.0
  P  P10  1  0.5  0.65  0.92  1.0
  P  P11  1  0.5  0.18  0.44  1.0
  P  P12  1  0.66  0.33  0.92  1.0
  P  P13  1  0.83  0.68  0.09  1.0
  P  P14  1  0.85  0.7  0.96  1.0
  P  P15  1  0.98  0.35  0.09  1.0
  S  S16  1  0.05  0.02  0.04  1.0
  S  S17  1  0.06  0.58  0.34  1.0
  S  S18  1  0.07  0.65  0.36  1.0
  S  S19  1  0.08  0.56  0.1  1.0
  S  S20  1  0.14  0.14  0.65  1.0
  S  S21  1  0.16  0.12  0.4  1.0
  S  S22  1  0.2  0.72  0.71  1.0
  S  S23  1  0.24  0.24  0.52  1.0
  S  S24  1  0.25  0.77  0.48  1.0
  S  S25  1  0.29  0.29  0.3  1.0
  S  S26  1  0.39  0.39  0.4  1.0
  S  S27  1  0.41  0.36  0.65  1.0
  S  S28  1  0.41  0.37  0.4  1.0
  S  S29  1  0.46  0.97  0.98  1.0
  S  S30  1  0.49  0.02  0.73  1.0
  S  S31  1  0.52  0.94  0.75  1.0
  S  S32  1  0.53  0.53  0.77  1.0
  S  S33  1  0.6  0.6  0.84  1.0
  S  S34  1  0.62  0.12  0.63  1.0
  S  S35  1  0.71  0.19  0.95  1.0
  S  S36  1  0.72  0.22  0.73  1.0
  S  S37  1  0.74  0.19  0.73  1.0
  S  S38  1  0.77  0.82  0.06  1.0
  S  S39  1  0.79  0.77  0.28  1.0
  S  S40  1  0.81  0.79  0.33  1.0
  S  S41  1  0.82  0.34  0.63  1.0
  S  S42  1  0.84  0.94  0.65  1.0
  S  S43  1  0.89  0.91  0.42  1.0
  S  S44  1  0.93  0.41  0.22  1.0
  S  S45  1  0.96  0.44  0.95  1.0
  S  S46  1  0.99  0.46  1.0  1.0
  S  S47  1  0.99  0.99  0.28  1.0

Sm Sm Sm Sm Sm Sm Sm Sm P P P P P P P P 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 S S S S
Sm8P8S31S crystallizes in the triclinic P1 space group. The structure consists of one hydrogen sulfide atom inside a Sm8P8S31 framework. In the Sm8P8S31 framework, there are eight inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a single-bond geometry to one Sm(8) and one S(29) atom. The Sm(1)-Sm(8) bond length is 2.13 Å. The Sm(1)-S(29) bond length is 0.46 Å. In the second Sm site, Sm(2) is bonded in a 1-coordinate geometry to one S(19) atom. The Sm(2)-S(19) bond length is 2.64 Å. In the third Sm site, Sm(3) is bonded in a 3-coordinate geometry to one Sm(7), one S(18), and one S(20) atom. The Sm(3)-Sm(7) bond length is 2.13 Å. The Sm(3)-S(18) bond length is 3.53 Å. The Sm(3)-S(20) bond length is 2.64 Å. In the fourth Sm site, Sm(4) is bonded in a 9-coordinate geometry to one Sm(5), one Sm(8), one P(1), one P(4), one S(10), one S(12), one S(16), one S(18), and one S(24) atom. The Sm(4)-Sm(5) bond length is 2.13 Å. The Sm(4)-Sm(8) bond length is 2.13 Å. The Sm(4)-P(1) bond length is 3.21 Å. The Sm(4)-P(4) bond length is 3.16 Å. The Sm(4)-S(10) bond length is 3.01 Å. The Sm(4)-S(12) bond length is 2.88 Å. The Sm(4)-S(16) bond length is 3.70 Å. The Sm(4)-S(18) bond length is 3.81 Å. The Sm(4)-S(24) bond length is 3.45 Å. In the fifth Sm site, Sm(5) is bonded in a 2-coordinate geometry to one Sm(4), one P(4), one S(1), and one S(2) atom. The Sm(5)-P(4) bond length is 2.86 Å. The Sm(5)-S(1) bond length is 1.16 Å. The Sm(5)-S(2) bond length is 1.18 Å. In the sixth Sm site, Sm(6) is bonded in a single-bond geometry to one P(5), one S(21), and one S(6) atom. The Sm(6)-P(5) bond length is 2.56 Å. The Sm(6)-S(21) bond length is 2.65 Å. The Sm(6)-S(6) bond length is 1.31 Å. In the seventh Sm site, Sm(7) is bonded in a 1-coordinate geometry to one Sm(3) and one S(31) atom. The Sm(7)-S(31) bond length is 2.37 Å. In the eighth Sm site, Sm(8) is bonded in a 6-coordinate geometry to one Sm(1), one Sm(4), one P(1), one S(14), one S(16), and one S(24) atom. The Sm(8)-P(1) bond length is 2.55 Å. The Sm(8)-S(14) bond length is 3.20 Å. The Sm(8)-S(16) bond length is 2.97 Å. The Sm(8)-S(24) bond length is 3.51 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one Sm(4), one Sm(8), one P(7), one S(12), and one S(14) atom. The P(1)-P(7) bond length is 1.82 Å. The P(1)-S(12) bond length is 2.41 Å. The P(1)-S(14) bond length is 1.84 Å. In the second P site, P(2) is bonded in a distorted bent 120 degrees geometry to one S(20) and one S(25) atom. The P(2)-S(20) bond length is 1.74 Å. The P(2)-S(25) bond length is 2.00 Å. In the third P site, P(3) is bonded in a distorted L-shaped geometry to one S(22) and one S(3) atom. The P(3)-S(22) bond length is 1.82 Å. The P(3)-S(3) bond length is 2.50 Å. In the fourth P site, P(4) is bonded in a 5-coordinate geometry to one Sm(4), one Sm(5), one S(19), one S(24), and one S(31) atom. The P(4)-S(19) bond length is 2.20 Å. The P(4)-S(24) bond length is 2.74 Å. The P(4)-S(31) bond length is 2.40 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one Sm(6), one S(2), and one S(6) atom. The P(5)-S(2) bond length is 2.42 Å. The P(5)-S(6) bond length is 2.50 Å. In the sixth P site, P(6) is bonded in a 1-coordinate geometry to one S(12) atom. The P(6)-S(12) bond length is 1.67 Å. In the seventh P site, P(7) is bonded in a 3-coordinate geometry to one P(1), one S(14), and one S(27) atom. The P(7)-S(14) bond length is 1.82 Å. The P(7)-S(27) bond length is 2.33 Å. In the eighth P site, P(8) is bonded in a rectangular see-saw-like geometry to one S(16), one S(32), one S(4), and one S(7) atom. The P(8)-S(16) bond length is 2.74 Å. The P(8)-S(32) bond length is 2.69 Å. The P(8)-S(4) bond length is 2.60 Å. The P(8)-S(7) bond length is 2.62 Å. There are thirty-one inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Sm(5), one S(2), and one S(8) atom. The S(1)-S(2) bond length is 0.35 Å. The S(1)-S(8) bond length is 1.22 Å. In the second S site, S(2) is bonded in a 1-coordinate geometry to one Sm(5), one P(5), one S(1), and one S(8) atom. The S(2)-S(8) bond length is 1.31 Å. In the third S site, S(3) is bonded in a single-bond geometry to one P(3) and one S(4) atom. The S(3)-S(4) bond length is 0.35 Å. In the fourth S site, S(4) is bonded in a single-bond geometry to one P(8) and one S(3) atom. In the fifth S site, S(6) is bonded in a single-bond geometry to one Sm(6) and one P(5) atom. In the sixth S site, S(7) is bonded in a single-bond geometry to one P(8) atom. In the seventh S site, S(8) is bonded in a 2-coordinate geometry to one S(1) and one S(2) atom. In the eighth S site, S(9) is bonded in a bent 150 degrees geometry to one S(10) and one S(11) atom. The S(9)-S(10) bond length is 1.83 Å. The S(9)-S(11) bond length is 1.82 Å. In the ninth S site, S(10) is bonded in a distorted single-bond geometry to one Sm(4), one S(12), and one S(9) atom. The S(10)-S(12) bond length is 0.81 Å. In the tenth S site, S(11) is bonded in a distorted bent 150 degrees geometry to one S(15) and one S(9) atom. The S(11)-S(15) bond length is 1.36 Å. In the eleventh S site, S(12) is bonded in a 2-coordinate geometry to one Sm(4), one P(1), one P(6), and one S(10) atom. In the twelfth S site, S(13) is bonded in a 1-coordinate geometry to one S(15) atom. The S(13)-S(15) bond length is 1.83 Å. In the thirteenth S site, S(14) is bonded in a 2-coordinate geometry to one Sm(8), one P(1), and one P(7) atom. In the fourteenth S site, S(15) is bonded in a distorted bent 150 degrees geometry to one S(11) and one S(13) atom. In the fifteenth S site, S(16) is bonded in a 1-coordinate geometry to one Sm(4), one Sm(8), and one P(8) atom. In the sixteenth S site, S(17) is bonded in a distorted single-bond geometry to one S(19) and one S(23) atom. The S(17)-S(19) bond length is 1.82 Å. The S(17)-S(23) bond length is 0.66 Å. In the seventeenth S site, S(18) is bonded in a distorted single-bond geometry to one Sm(3) and one Sm(4) atom. In the eighteenth S site, S(19) is bonded in a distorted trigonal non-coplanar geometry to one Sm(2), one P(4), and one S(17) atom. In the nineteenth S site, S(20) is bonded in a 3-coordinate geometry to one Sm(3), one P(2), and one S(23) atom. The S(20)-S(23) bond length is 1.82 Å. In the twentieth S site, S(21) is bonded in a distorted bent 120 degrees geometry to one Sm(6) and one S(24) atom. The S(21)-S(24) bond length is 0.98 Å. In the twenty-first S site, S(22) is bonded in a distorted single-bond geometry to one P(3) atom. In the twenty-second S site, S(23) is bonded in a distorted single-bond geometry to one S(17) and one S(20) atom. In the twenty-third S site, S(24) is bonded in a distorted single-bond geometry to one Sm(4), one Sm(8), one P(4), and one S(21) atom. In the twenty-fourth S site, S(25) is bonded in a 3-coordinate geometry to one P(2), one S(30), and one S(32) atom. The S(25)-S(30) bond length is 1.22 Å. The S(25)-S(32) bond length is 0.44 Å. In the twenty-fifth S site, S(26) is bonded in a bent 150 degrees geometry to one S(27) and one S(28) atom. The S(26)-S(27) bond length is 0.43 Å. The S(26)-S(28) bond length is 1.27 Å. In the twenty-sixth S site, S(27) is bonded in a bent 150 degrees geometry to one P(7) and one S(26) atom. In the twenty-seventh S site, S(28) is bonded in a single-bond geometry to one S(26) atom. In the twenty-eighth S site, S(29) is bonded in a single-bond geometry to one Sm(1) atom. In the twenty-ninth S site, S(30) is bonded in a 1-coordinate geometry to one S(25) atom. In the thirtieth S site, S(31) is bonded in a water-like geometry to one Sm(7) and one P(4) atom. In the thirty-first S site, S(32) is bonded in a single-bond geometry to one P(8) and one S(25) atom.