The compound described by Nd4(SiS4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(2) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Nd(2) and one Si(1) atom. In the second S site, S(2) is bonded to one Nd(2), two equivalent Nd(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si tetrahedra. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Nd(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Nd(2) and one Si(1) atom. is represented by the CIF card [CIF]
data_Nd4(SiS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.400
_cell_length_b   11.400
_cell_length_c   11.400
_cell_angle_alpha   114.762
_cell_angle_beta   114.762
_cell_angle_gamma   114.762
_symmetry_Int_Tables_number   1
_cell_volume   846.905
_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  0.497  0.497  0.497  1.0
  Nd  Nd1  1  0.997  0.997  0.997  1.0
  Nd  Nd2  1  0.433  0.208  0.972  1.0
  Nd  Nd3  1  0.972  0.433  0.208  1.0
  Nd  Nd4  1  0.208  0.972  0.433  1.0
  Nd  Nd5  1  0.472  0.708  0.933  1.0
  Nd  Nd6  1  0.933  0.472  0.708  1.0
  Nd  Nd7  1  0.708  0.933  0.472  1.0
  Si  Si8  1  0.853  0.640  0.468  1.0
  Si  Si9  1  0.468  0.853  0.640  1.0
  Si  Si10  1  0.640  0.468  0.853  1.0
  Si  Si11  1  0.968  0.140  0.353  1.0
  Si  Si12  1  0.353  0.968  0.140  1.0
  Si  Si13  1  0.140  0.353  0.968  1.0
  S  S14  1  0.784  0.393  0.318  1.0
  S  S15  1  0.318  0.784  0.393  1.0
  S  S16  1  0.393  0.318  0.784  1.0
  S  S17  1  0.818  0.893  0.284  1.0
  S  S18  1  0.284  0.818  0.893  1.0
  S  S19  1  0.893  0.284  0.818  1.0
  S  S20  1  0.872  0.685  0.681  1.0
  S  S21  1  0.681  0.872  0.685  1.0
  S  S22  1  0.685  0.681  0.872  1.0
  S  S23  1  0.181  0.185  0.372  1.0
  S  S24  1  0.372  0.181  0.185  1.0
  S  S25  1  0.185  0.372  0.181  1.0
  S  S26  1  0.622  0.587  0.302  1.0
  S  S27  1  0.302  0.622  0.587  1.0
  S  S28  1  0.587  0.302  0.622  1.0
  S  S29  1  0.802  0.087  0.122  1.0
  S  S30  1  0.122  0.802  0.087  1.0
  S  S31  1  0.087  0.122  0.802  1.0
  S  S32  1  0.114  0.846  0.579  1.0
  S  S33  1  0.579  0.114  0.846  1.0
  S  S34  1  0.846  0.579  0.114  1.0
  S  S35  1  0.079  0.346  0.614  1.0
  S  S36  1  0.614  0.079  0.346  1.0
  S  S37  1  0.346  0.614  0.079  1.0
[/CIF]
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The compound described by Nd4(SiS4)3 crystallizes in the trigonal R3c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(2) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(1) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Nd(2) and one Si(1) atom. In the second S site, S(2) is bonded to one Nd(2), two equivalent Nd(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing SNd3Si tetrahedra. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Nd(2), and one Si(1) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Nd(2) and one Si(1) atom. is represented by the CIF card [CIF]
data_Nd4(SiS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.400
_cell_length_b   11.400
_cell_length_c   11.400
_cell_angle_alpha   114.762
_cell_angle_beta   114.762
_cell_angle_gamma   114.762
_symmetry_Int_Tables_number   1
_cell_volume   846.905
_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  0.497  0.497  0.497  1.0
  Nd  Nd1  1  0.997  0.997  0.997  1.0
  Nd  Nd2  1  0.433  0.208  0.972  1.0
  Nd  Nd3  1  0.972  0.433  0.208  1.0
  Nd  Nd4  1  0.208  0.972  0.433  1.0
  Nd  Nd5  1  0.472  0.708  0.933  1.0
  Nd  Nd6  1  0.933  0.472  0.708  1.0
  Nd  Nd7  1  0.708  0.933  0.472  1.0
  Si  Si8  1  0.853  0.640  0.468  1.0
  Si  Si9  1  0.468  0.853  0.640  1.0
  Si  Si10  1  0.640  0.468  0.853  1.0
  Si  Si11  1  0.968  0.140  0.353  1.0
  Si  Si12  1  0.353  0.968  0.140  1.0
  Si  Si13  1  0.140  0.353  0.968  1.0
  S  S14  1  0.784  0.393  0.318  1.0
  S  S15  1  0.318  0.784  0.393  1.0
  S  S16  1  0.393  0.318  0.784  1.0
  S  S17  1  0.818  0.893  0.284  1.0
  S  S18  1  0.284  0.818  0.893  1.0
  S  S19  1  0.893  0.284  0.818  1.0
  S  S20  1  0.872  0.685  0.681  1.0
  S  S21  1  0.681  0.872  0.685  1.0
  S  S22  1  0.685  0.681  0.872  1.0
  S  S23  1  0.181  0.185  0.372  1.0
  S  S24  1  0.372  0.181  0.185  1.0
  S  S25  1  0.185  0.372  0.181  1.0
  S  S26  1  0.622  0.587  0.302  1.0
  S  S27  1  0.302  0.622  0.587  1.0
  S  S28  1  0.587  0.302  0.622  1.0
  S  S29  1  0.802  0.087  0.122  1.0
  S  S30  1  0.122  0.802  0.087  1.0
  S  S31  1  0.087  0.122  0.802  1.0
  S  S32  1  0.114  0.846  0.579  1.0
  S  S33  1  0.579  0.114  0.846  1.0
  S  S34  1  0.846  0.579  0.114  1.0
  S  S35  1  0.079  0.346  0.614  1.0
  S  S36  1  0.614  0.079  0.346  1.0
  S  S37  1  0.346  0.614  0.079  1.0
[/CIF]
.