data_Nd2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.22
_cell_length_b   14.22
_cell_length_c   14.22
_cell_angle_alpha   144.77
_cell_angle_beta   144.77
_cell_angle_gamma   50.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2S3
_chemical_formula_sum   'Nd16 S24'
_cell_volume   951.0
_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
  Nd  Nd0  1  0.19  0.22  0.84  1.0
  Nd  Nd1  1  0.3  0.0  0.68  1.0
  Nd  Nd2  1  0.15  0.33  0.64  1.0
  Nd  Nd3  1  0.0  0.0  0.59  1.0
  Nd  Nd4  1  0.49  0.78  0.43  1.0
  Nd  Nd5  1  0.11  0.22  0.43  1.0
  Nd  Nd6  1  0.85  0.27  0.64  1.0
  Nd  Nd7  1  0.52  0.19  0.42  1.0
  Nd  Nd8  1  0.03  0.15  0.21  1.0
  Nd  Nd9  1  0.0  0.0  0.11  1.0
  Nd  Nd10  1  0.08  0.81  0.42  1.0
  Nd  Nd11  1  0.97  0.45  0.21  1.0
  Nd  Nd12  1  0.3  0.0  0.17  1.0
  Nd  Nd13  1  0.08  0.49  0.01  1.0
  Nd  Nd14  1  0.11  0.08  0.99  1.0
  Nd  Nd15  1  0.22  0.81  0.86  1.0
  S  S16  1  0.67  0.74  0.16  1.0
  S  S17  1  0.51  0.39  0.13  1.0
  S  S18  1  0.79  0.39  0.14  1.0
  S  S19  1  0.79  0.92  0.28  1.0
  S  S20  1  0.82  0.61  0.14  1.0
  S  S21  1  0.93  0.26  0.16  1.0
  S  S22  1  0.67  0.56  0.27  1.0
  S  S23  1  0.61  0.85  0.15  1.0
  S  S24  1  0.45  0.31  0.69  1.0
  S  S25  1  0.63  0.74  0.12  1.0
  S  S26  1  0.85  0.99  0.85  1.0
  S  S27  1  0.74  0.37  0.58  1.0
  S  S28  1  0.56  0.93  0.73  1.0
  S  S29  1  0.69  0.45  0.0  1.0
  S  S30  1  0.69  0.51  0.71  1.0
  S  S31  1  0.69  0.79  0.72  1.0
  S  S32  1  0.56  0.37  0.69  1.0
  S  S33  1  0.92  0.49  0.71  1.0
  S  S34  1  0.55  0.61  0.43  1.0
  S  S35  1  0.04  0.63  0.69  1.0
  S  S36  1  0.75  0.69  0.58  1.0
  S  S37  1  0.61  0.51  0.57  1.0
  S  S38  1  0.61  0.45  0.27  1.0
  S  S39  1  0.69  0.85  0.42  1.0

data_Nd2S3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   14.22
_cell_angle_alpha   107.61
_cell_angle_beta   107.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2S3
_chemical_formula_sum   'Nd16 S24'
_cell_volume   951.0
_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
  Nd  Nd0  1  0.05  0.63  0.82  1.0
  Nd  Nd1  1  0.06  0.18  0.03  1.0
  Nd  Nd2  1  0.11  0.11  0.11  1.0
  Nd  Nd3  1  0.17  0.86  0.86  1.0
  Nd  Nd4  1  0.21  0.32  0.1  1.0
  Nd  Nd5  1  0.23  0.89  0.7  1.0
  Nd  Nd6  1  0.3  0.49  0.15  1.0
  Nd  Nd7  1  0.37  0.79  0.52  1.0
  Nd  Nd8  1  0.52  0.93  0.44  1.0
  Nd  Nd9  1  0.59  0.59  0.59  1.0
  Nd  Nd10  1  0.61  0.34  0.53  1.0
  Nd  Nd11  1  0.62  0.65  0.43  1.0
  Nd  Nd12  1  0.65  0.94  0.16  1.0
  Nd  Nd13  1  0.68  0.38  0.38  1.0
  Nd  Nd14  1  0.76  0.24  0.79  1.0
  Nd  Nd15  1  0.91  0.88  0.8  1.0
  S  S16  1  0.05  0.95  0.44  1.0
  S  S17  1  0.06  0.65  0.02  1.0
  S  S18  1  0.19  0.02  0.51  1.0
  S  S19  1  0.21  0.84  0.47  1.0
  S  S20  1  0.22  0.79  0.3  1.0
  S  S21  1  0.31  0.55  0.7  1.0
  S  S22  1  0.32  0.13  0.76  1.0
  S  S23  1  0.37  0.5  0.58  1.0
  S  S24  1  0.38  0.49  0.75  1.0
  S  S25  1  0.39  0.24  0.93  1.0
  S  S26  1  0.42  0.49  0.74  1.0
  S  S27  1  0.53  0.33  0.71  1.0
  S  S28  1  0.55  0.31  0.86  1.0
  S  S29  1  0.57  0.73  0.88  1.0
  S  S30  1  0.71  0.6  0.03  1.0
  S  S31  1  0.75  0.62  0.23  1.0
  S  S32  1  0.76  0.35  0.97  1.0
  S  S33  1  0.8  0.17  0.24  1.0
  S  S34  1  0.82  0.66  0.21  1.0
  S  S35  1  0.82  0.88  0.27  1.0
  S  S36  1  0.85  1.0  0.0  1.0
  S  S37  1  0.89  0.82  0.13  1.0
  S  S38  1  0.9  0.23  0.97  1.0
  S  S39  1  0.93  0.03  0.24  1.0

Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S S S S S S S S S S S S S
Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd S S S S S S S S S S S S S S S S S S S S S S S S 0 3 o o o 0 13 o o + 0 6 - o o 0 1 o o o 1 10 o - o 1 28 o - o 2 5 o o o 2 35 o o o 3 19 - - o 3 10 o - o 4 36 o o o 4 34 o o o 4 31 o o o 4 28 o o o 5 8 o o o 6 27 o o o 6 13 + o + 6 33 o o o 7 32 o o o 8 9 o o o 8 21 - o o 8 26 - - - 9 26 - - - 11 21 o o o 11 18 o o o 11 20 o o o 11 29 o o o 12 15 o - - 12 14 o o - 13 33 - o - 13 27 - o - 14 15 o - o 15 35 o o o 16 25 o o o 16 19 o o o 16 20 o o o 16 23 o o o 16 39 o o o 17 38 o o o 17 34 o o o 18 29 o o o 18 21 o o o 18 22 o o o 19 23 o o o 20 29 o o o 20 25 o o o 21 26 o - - 22 38 o o o 22 36 o o o 22 35 + o o 22 39 o o o 23 25 o o o 23 39 o o o 24 29 o o + 24 32 o o o 25 39 o o o 26 36 o o o 26 39 o o o 27 37 o o o 27 30 o o o 27 33 o o o 28 31 o o o 29 32 o o - 30 37 o o o 30 33 o o o 31 34 o o o 31 36 o o o 33 37 o o o 34 38 o o o 34 36 o o o 35 36 - o o 36 38 o o o 
Nd2S3 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to one Nd(14), one Nd(2), one Nd(4), and one S(2) atom. The Nd(1)-Nd(14) bond length is 2.52 Å. The Nd(1)-Nd(2) bond length is 2.33 Å. The Nd(1)-Nd(4) bond length is 2.57 Å. The Nd(1)-S(2) bond length is 3.25 Å. In the second Nd site, Nd(2) is bonded in a distorted single-bond geometry to one Nd(1), one Nd(11), and one S(13) atom. The Nd(2)-Nd(11) bond length is 2.47 Å. The Nd(2)-S(13) bond length is 2.72 Å. In the third Nd site, Nd(3) is bonded in a 3-coordinate geometry to one Nd(6), one S(18), one S(20), and one S(9) atom. The Nd(3)-Nd(6) bond length is 1.49 Å. The Nd(3)-S(18) bond length is 3.10 Å. The Nd(3)-S(20) bond length is 3.00 Å. The Nd(3)-S(9) bond length is 3.46 Å. In the fourth Nd site, Nd(4) is bonded in a single-bond geometry to one Nd(1), one Nd(11), and one S(4) atom. The Nd(4)-Nd(11) bond length is 2.11 Å. The Nd(4)-S(4) bond length is 2.03 Å. In the fifth Nd site, Nd(5) is bonded in a 3-coordinate geometry to one S(13), one S(16), one S(19), one S(21), one S(24), and one S(7) atom. The Nd(5)-S(13) bond length is 2.15 Å. The Nd(5)-S(16) bond length is 2.32 Å. The Nd(5)-S(19) bond length is 1.96 Å. The Nd(5)-S(21) bond length is 2.34 Å. The Nd(5)-S(24) bond length is 3.71 Å. The Nd(5)-S(7) bond length is 3.08 Å. In the sixth Nd site, Nd(6) is bonded in a distorted T-shaped geometry to one Nd(3), one Nd(9), and one S(9) atom. The Nd(6)-Nd(9) bond length is 1.61 Å. The Nd(6)-S(9) bond length is 3.07 Å. In the seventh Nd site, Nd(7) is bonded in a single-bond geometry to one S(12) atom. The Nd(7)-S(12) bond length is 1.45 Å. In the eighth Nd site, Nd(8) is bonded in a distorted single-bond geometry to one Nd(13), one S(17), and one S(8) atom. The Nd(8)-Nd(13) bond length is 2.57 Å. The Nd(8)-S(17) bond length is 2.02 Å. The Nd(8)-S(8) bond length is 3.05 Å. In the ninth Nd site, Nd(9) is bonded in a distorted single-bond geometry to one Nd(10), one Nd(6), one S(11), one S(6), and one S(9) atom. The Nd(9)-Nd(10) bond length is 1.40 Å. The Nd(9)-S(11) bond length is 2.26 Å. The Nd(9)-S(6) bond length is 1.55 Å. The Nd(9)-S(9) bond length is 3.56 Å. In the tenth Nd site, Nd(10) is bonded in a 3-coordinate geometry to one Nd(9), one S(11), one S(16), and one S(21) atom. The Nd(10)-S(11) bond length is 2.27 Å. The Nd(10)-S(16) bond length is 3.00 Å. The Nd(10)-S(21) bond length is 3.25 Å. In the eleventh Nd site, Nd(11) is bonded in a 5-coordinate geometry to one Nd(14), one Nd(2), one Nd(4), one S(4), and one S(5) atom. The Nd(11)-Nd(14) bond length is 3.37 Å. The Nd(11)-S(4) bond length is 2.65 Å. The Nd(11)-S(5) bond length is 2.93 Å. In the twelfth Nd site, Nd(12) is bonded in a 4-coordinate geometry to one S(14), one S(3), one S(5), and one S(6) atom. The Nd(12)-S(14) bond length is 2.26 Å. The Nd(12)-S(3) bond length is 2.40 Å. The Nd(12)-S(5) bond length is 2.22 Å. The Nd(12)-S(6) bond length is 2.44 Å. In the thirteenth Nd site, Nd(13) is bonded in a 5-coordinate geometry to one Nd(15), one Nd(16), one Nd(8), one S(24), one S(8), and one S(9) atom. The Nd(13)-Nd(15) bond length is 2.11 Å. The Nd(13)-Nd(16) bond length is 2.06 Å. The Nd(13)-S(24) bond length is 3.65 Å. The Nd(13)-S(8) bond length is 3.52 Å. The Nd(13)-S(9) bond length is 3.47 Å. In the fourteenth Nd site, Nd(14) is bonded in a distorted single-bond geometry to one Nd(1), one Nd(11), and one S(18) atom. The Nd(14)-S(18) bond length is 2.66 Å. In the fifteenth Nd site, Nd(15) is bonded in a 4-coordinate geometry to one Nd(13), one Nd(16), one S(11), one S(24), and one S(6) atom. The Nd(15)-Nd(16) bond length is 2.47 Å. The Nd(15)-S(11) bond length is 2.95 Å. The Nd(15)-S(24) bond length is 3.80 Å. The Nd(15)-S(6) bond length is 3.21 Å. In the sixteenth Nd site, Nd(16) is bonded in a 1-coordinate geometry to one Nd(13), one Nd(15), one S(20), and one S(8) atom. The Nd(16)-S(20) bond length is 2.71 Å. The Nd(16)-S(8) bond length is 3.24 Å. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one S(10), one S(24), one S(5), and one S(8) atom. The S(1)-S(10) bond length is 0.35 Å. The S(1)-S(24) bond length is 2.42 Å. The S(1)-S(5) bond length is 1.70 Å. The S(1)-S(8) bond length is 1.21 Å. In the second S site, S(2) is bonded in a 1-coordinate geometry to one Nd(1) and one S(23) atom. The S(2)-S(23) bond length is 0.91 Å. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Nd(12), one S(14), one S(6), and one S(7) atom. The S(3)-S(14) bond length is 1.93 Å. The S(3)-S(6) bond length is 1.64 Å. The S(3)-S(7) bond length is 2.11 Å. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Nd(11), one Nd(4), and one S(8) atom. The S(4)-S(8) bond length is 1.83 Å. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Nd(11), one Nd(12), one S(1), and one S(14) atom. The S(5)-S(14) bond length is 2.08 Å. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Nd(12), one Nd(15), one Nd(9), and one S(3) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Nd(5), one S(21), one S(23), one S(24), and one S(3) atom. The S(7)-S(21) bond length is 2.29 Å. The S(7)-S(23) bond length is 2.24 Å. The S(7)-S(24) bond length is 2.73 Å. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Nd(13), one Nd(16), one Nd(8), one S(1), one S(10), and one S(4) atom. The S(8)-S(10) bond length is 1.03 Å. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Nd(13), one Nd(3), one Nd(6), one Nd(9), one S(14), and one S(17) atom. The S(9)-S(14) bond length is 2.20 Å. The S(9)-S(17) bond length is 2.24 Å. In the tenth S site, S(10) is bonded in a single-bond geometry to one S(1) and one S(8) atom. In the eleventh S site, S(11) is bonded in a 3-coordinate geometry to one Nd(10), one Nd(15), one Nd(9), and one S(21) atom. The S(11)-S(21) bond length is 2.64 Å. In the twelfth S site, S(12) is bonded in a distorted single-bond geometry to one Nd(7), one S(15), and one S(22) atom. The S(12)-S(15) bond length is 1.49 Å. The S(12)-S(22) bond length is 1.70 Å. In the thirteenth S site, S(13) is bonded in a 3-coordinate geometry to one Nd(2), one Nd(5), and one S(16) atom. The S(13)-S(16) bond length is 1.64 Å. In the fourteenth S site, S(14) is bonded in a 1-coordinate geometry to one Nd(12), one S(3), one S(5), and one S(9) atom. In the fifteenth S site, S(15) is bonded in a 2-coordinate geometry to one S(12) and one S(22) atom. The S(15)-S(22) bond length is 1.31 Å. In the sixteenth S site, S(16) is bonded in a distorted pentagonal planar geometry to one Nd(10), one Nd(5), one S(13), one S(19), and one S(21) atom. The S(16)-S(19) bond length is 1.82 Å. The S(16)-S(21) bond length is 1.93 Å. In the seventeenth S site, S(17) is bonded in a single-bond geometry to one Nd(8) and one S(9) atom. In the eighteenth S site, S(18) is bonded in a distorted water-like geometry to one Nd(14) and one Nd(3) atom. In the nineteenth S site, S(19) is bonded in a distorted single-bond geometry to one Nd(5), one S(16), one S(21), one S(22), and one S(23) atom. The S(19)-S(21) bond length is 2.15 Å. The S(19)-S(22) bond length is 2.49 Å. The S(19)-S(23) bond length is 1.83 Å. In the twentieth S site, S(20) is bonded in a distorted bent 120 degrees geometry to one Nd(16), one Nd(3), and one S(21) atom. The S(20)-S(21) bond length is 2.66 Å. In the twenty-first S site, S(21) is bonded in a 8-coordinate geometry to one Nd(10), one Nd(5), one S(11), one S(16), one S(19), one S(20), one S(23), and one S(7) atom. The S(21)-S(23) bond length is 2.20 Å. In the twenty-second S site, S(22) is bonded in a 3-coordinate geometry to one S(12), one S(15), and one S(19) atom. In the twenty-third S site, S(23) is bonded in a 4-coordinate geometry to one S(19), one S(2), one S(21), and one S(7) atom. In the twenty-fourth S site, S(24) is bonded in a 5-coordinate geometry to one Nd(13), one Nd(15), one Nd(5), one S(1), and one S(7) atom.