The material described by Nd4(GeS4)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 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to three equivalent S(1) and six equivalent S(3) atoms. Ge(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 one Nd(2), two equivalent Nd(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Ge(1) atom. In the third S site, S(3) is bonded to one Nd(1), two equivalent Nd(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNd3Ge tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Ge(1) atom. is represented by the CIF file [CIF]
data_Nd4(GeS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.528
_cell_length_b   11.528
_cell_length_c   11.528
_cell_angle_alpha   114.824
_cell_angle_beta   114.824
_cell_angle_gamma   114.825
_symmetry_Int_Tables_number   1
_cell_volume   870.967
_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  0.936  0.475  0.713  1.0
  Nd  Nd1  1  0.213  0.975  0.436  1.0
  Nd  Nd2  1  0.998  0.998  0.998  1.0
  Nd  Nd3  1  0.436  0.213  0.975  1.0
  Nd  Nd4  1  0.475  0.713  0.936  1.0
  Nd  Nd5  1  0.713  0.936  0.475  1.0
  Nd  Nd6  1  0.975  0.436  0.213  1.0
  Nd  Nd7  1  0.498  0.498  0.498  1.0
  Ge  Ge8  1  0.644  0.470  0.856  1.0
  Ge  Ge9  1  0.856  0.644  0.470  1.0
  Ge  Ge10  1  0.144  0.356  0.970  1.0
  Ge  Ge11  1  0.470  0.856  0.644  1.0
  Ge  Ge12  1  0.356  0.970  0.144  1.0
  Ge  Ge13  1  0.970  0.144  0.356  1.0
  S  S14  1  0.299  0.615  0.587  1.0
  S  S15  1  0.629  0.086  0.352  1.0
  S  S16  1  0.686  0.871  0.685  1.0
  S  S17  1  0.813  0.887  0.282  1.0
  S  S18  1  0.852  0.586  0.129  1.0
  S  S19  1  0.087  0.115  0.799  1.0
  S  S20  1  0.586  0.129  0.852  1.0
  S  S21  1  0.086  0.352  0.629  1.0
  S  S22  1  0.887  0.282  0.813  1.0
  S  S23  1  0.799  0.087  0.115  1.0
  S  S24  1  0.129  0.852  0.586  1.0
  S  S25  1  0.352  0.629  0.086  1.0
  S  S26  1  0.871  0.685  0.686  1.0
  S  S27  1  0.587  0.299  0.615  1.0
  S  S28  1  0.186  0.185  0.371  1.0
  S  S29  1  0.115  0.799  0.087  1.0
  S  S30  1  0.685  0.686  0.871  1.0
  S  S31  1  0.615  0.587  0.299  1.0
  S  S32  1  0.387  0.313  0.782  1.0
  S  S33  1  0.782  0.387  0.313  1.0
  S  S34  1  0.313  0.782  0.387  1.0
  S  S35  1  0.282  0.813  0.887  1.0
  S  S36  1  0.371  0.186  0.185  1.0
  S  S37  1  0.185  0.371  0.186  1.0
[/CIF]
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The material described by Nd4(GeS4)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 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to three equivalent S(1) and six equivalent S(3) atoms. Ge(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 one Nd(2), two equivalent Nd(1), and one Ge(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Ge(1) atom. In the third S site, S(3) is bonded to one Nd(1), two equivalent Nd(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNd3Ge tetrahedra. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one Ge(1) atom. is represented by the CIF file [CIF]
data_Nd4(GeS4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.528
_cell_length_b   11.528
_cell_length_c   11.528
_cell_angle_alpha   114.824
_cell_angle_beta   114.824
_cell_angle_gamma   114.825
_symmetry_Int_Tables_number   1
_cell_volume   870.967
_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  0.936  0.475  0.713  1.0
  Nd  Nd1  1  0.213  0.975  0.436  1.0
  Nd  Nd2  1  0.998  0.998  0.998  1.0
  Nd  Nd3  1  0.436  0.213  0.975  1.0
  Nd  Nd4  1  0.475  0.713  0.936  1.0
  Nd  Nd5  1  0.713  0.936  0.475  1.0
  Nd  Nd6  1  0.975  0.436  0.213  1.0
  Nd  Nd7  1  0.498  0.498  0.498  1.0
  Ge  Ge8  1  0.644  0.470  0.856  1.0
  Ge  Ge9  1  0.856  0.644  0.470  1.0
  Ge  Ge10  1  0.144  0.356  0.970  1.0
  Ge  Ge11  1  0.470  0.856  0.644  1.0
  Ge  Ge12  1  0.356  0.970  0.144  1.0
  Ge  Ge13  1  0.970  0.144  0.356  1.0
  S  S14  1  0.299  0.615  0.587  1.0
  S  S15  1  0.629  0.086  0.352  1.0
  S  S16  1  0.686  0.871  0.685  1.0
  S  S17  1  0.813  0.887  0.282  1.0
  S  S18  1  0.852  0.586  0.129  1.0
  S  S19  1  0.087  0.115  0.799  1.0
  S  S20  1  0.586  0.129  0.852  1.0
  S  S21  1  0.086  0.352  0.629  1.0
  S  S22  1  0.887  0.282  0.813  1.0
  S  S23  1  0.799  0.087  0.115  1.0
  S  S24  1  0.129  0.852  0.586  1.0
  S  S25  1  0.352  0.629  0.086  1.0
  S  S26  1  0.871  0.685  0.686  1.0
  S  S27  1  0.587  0.299  0.615  1.0
  S  S28  1  0.186  0.185  0.371  1.0
  S  S29  1  0.115  0.799  0.087  1.0
  S  S30  1  0.685  0.686  0.871  1.0
  S  S31  1  0.615  0.587  0.299  1.0
  S  S32  1  0.387  0.313  0.782  1.0
  S  S33  1  0.782  0.387  0.313  1.0
  S  S34  1  0.313  0.782  0.387  1.0
  S  S35  1  0.282  0.813  0.887  1.0
  S  S36  1  0.371  0.186  0.185  1.0
  S  S37  1  0.185  0.371  0.186  1.0
[/CIF]
.