The material structure described by Nd2PbSi2S8 crystallizes in the monoclinic Cc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), one S(8), and two equivalent S(4) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one S(3), one S(6), one S(7), one S(8), two equivalent S(2), and two equivalent S(5) atoms. Pb(1) is bonded in a 6-coordinate geometry to one S(5), one S(6), one S(7), one S(8), and two equivalent S(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(7) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(8) atom. There are eight inequivalent S sites. In the first S site, S(7) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), one Pb(1), and one Si(1) atom. In the second S site, S(8) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), one Pb(1), and one Si(2) atom. In the third S site, S(1) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Pb(1), and one Si(1) atom. In the fourth S site, S(2) is bonded to one Nd(1), two equivalent Nd(2), and one Si(1) atom to form distorted SNd3Si trigonal pyramids that share corners with two equivalent S(5)Nd2SiPb trigonal pyramids, corners with two equivalent S(2)Nd3Si trigonal pyramids, and  an edgeedge with one S(5)Nd2SiPb trigonal pyramid. In the fifth S site, S(3) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), and one Si(1) atom. In the sixth S site, S(4) is bonded in a distorted T-shaped geometry to two equivalent Nd(1) and one Si(2) atom. In the seventh S site, S(5) is bonded to two equivalent Nd(2), one Pb(1), and one Si(2) atom to form distorted SNd2SiPb trigonal pyramids that share corners with two equivalent S(5)Nd2SiPb trigonal pyramids, corners with two equivalent S(2)Nd3Si trigonal pyramids, and  an edgeedge with one S(2)Nd3Si trigonal pyramid. In the eighth S site, S(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Pb(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Si2PbS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.053
_cell_length_b   9.053
_cell_length_c   10.243
_cell_angle_alpha   65.204
_cell_angle_beta   65.204
_cell_angle_gamma   60.319
_symmetry_Int_Tables_number   1
_cell_volume   637.765
_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
  Nd  Nd0  1  0.061  0.252  0.748  1.0
  Nd  Nd1  1  0.439  0.557  0.753  1.0
  Nd  Nd2  1  0.252  0.061  0.248  1.0
  Nd  Nd3  1  0.557  0.439  0.253  1.0
  Si  Si4  1  0.652  0.170  0.021  1.0
  Si  Si5  1  0.170  0.652  0.521  1.0
  Si  Si6  1  0.333  0.846  0.978  1.0
  Si  Si7  1  0.846  0.333  0.478  1.0
  Pb  Pb8  1  0.749  0.929  0.750  1.0
  Pb  Pb9  1  0.929  0.749  0.250  1.0
  S  S10  1  0.886  0.976  0.927  1.0
  S  S11  1  0.714  0.398  0.947  1.0
  S  S12  1  0.438  0.226  0.947  1.0
  S  S13  1  0.398  0.714  0.447  1.0
  S  S14  1  0.976  0.886  0.427  1.0
  S  S15  1  0.226  0.438  0.447  1.0
  S  S16  1  0.111  0.068  0.046  1.0
  S  S17  1  0.282  0.612  0.064  1.0
  S  S18  1  0.533  0.790  0.071  1.0
  S  S19  1  0.612  0.282  0.564  1.0
  S  S20  1  0.068  0.111  0.546  1.0
  S  S21  1  0.790  0.533  0.571  1.0
  S  S22  1  0.566  0.098  0.260  1.0
  S  S23  1  0.098  0.566  0.760  1.0
  S  S24  1  0.400  0.913  0.740  1.0
  S  S25  1  0.913  0.400  0.240  1.0
[/CIF]
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The material structure described by Nd2PbSi2S8 crystallizes in the monoclinic Cc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), one S(8), and two equivalent S(4) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one S(3), one S(6), one S(7), one S(8), two equivalent S(2), and two equivalent S(5) atoms. Pb(1) is bonded in a 6-coordinate geometry to one S(5), one S(6), one S(7), one S(8), and two equivalent S(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(7) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(8) atom. There are eight inequivalent S sites. In the first S site, S(7) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), one Pb(1), and one Si(1) atom. In the second S site, S(8) is bonded in a 3-coordinate geometry to one Nd(1), one Nd(2), one Pb(1), and one Si(2) atom. In the third S site, S(1) is bonded in a distorted single-bond geometry to one Nd(1), two equivalent Pb(1), and one Si(1) atom. In the fourth S site, S(2) is bonded to one Nd(1), two equivalent Nd(2), and one Si(1) atom to form distorted SNd3Si trigonal pyramids that share corners with two equivalent S(5)Nd2SiPb trigonal pyramids, corners with two equivalent S(2)Nd3Si trigonal pyramids, and  an edgeedge with one S(5)Nd2SiPb trigonal pyramid. In the fifth S site, S(3) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), and one Si(1) atom. In the sixth S site, S(4) is bonded in a distorted T-shaped geometry to two equivalent Nd(1) and one Si(2) atom. In the seventh S site, S(5) is bonded to two equivalent Nd(2), one Pb(1), and one Si(2) atom to form distorted SNd2SiPb trigonal pyramids that share corners with two equivalent S(5)Nd2SiPb trigonal pyramids, corners with two equivalent S(2)Nd3Si trigonal pyramids, and  an edgeedge with one S(2)Nd3Si trigonal pyramid. In the eighth S site, S(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Pb(1), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Si2PbS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.053
_cell_length_b   9.053
_cell_length_c   10.243
_cell_angle_alpha   65.204
_cell_angle_beta   65.204
_cell_angle_gamma   60.319
_symmetry_Int_Tables_number   1
_cell_volume   637.765
_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
  Nd  Nd0  1  0.061  0.252  0.748  1.0
  Nd  Nd1  1  0.439  0.557  0.753  1.0
  Nd  Nd2  1  0.252  0.061  0.248  1.0
  Nd  Nd3  1  0.557  0.439  0.253  1.0
  Si  Si4  1  0.652  0.170  0.021  1.0
  Si  Si5  1  0.170  0.652  0.521  1.0
  Si  Si6  1  0.333  0.846  0.978  1.0
  Si  Si7  1  0.846  0.333  0.478  1.0
  Pb  Pb8  1  0.749  0.929  0.750  1.0
  Pb  Pb9  1  0.929  0.749  0.250  1.0
  S  S10  1  0.886  0.976  0.927  1.0
  S  S11  1  0.714  0.398  0.947  1.0
  S  S12  1  0.438  0.226  0.947  1.0
  S  S13  1  0.398  0.714  0.447  1.0
  S  S14  1  0.976  0.886  0.427  1.0
  S  S15  1  0.226  0.438  0.447  1.0
  S  S16  1  0.111  0.068  0.046  1.0
  S  S17  1  0.282  0.612  0.064  1.0
  S  S18  1  0.533  0.790  0.071  1.0
  S  S19  1  0.612  0.282  0.564  1.0
  S  S20  1  0.068  0.111  0.546  1.0
  S  S21  1  0.790  0.533  0.571  1.0
  S  S22  1  0.566  0.098  0.260  1.0
  S  S23  1  0.098  0.566  0.760  1.0
  S  S24  1  0.400  0.913  0.740  1.0
  S  S25  1  0.913  0.400  0.240  1.0
[/CIF]
.