The structure described by NdMo6S8 crystallizes in the trigonal R-3 space group. Nd(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Nd(1) and three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Nd(1) and four equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing SNdMo4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Nd(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   89.089
_cell_angle_beta   89.088
_cell_angle_gamma   89.089
_symmetry_Int_Tables_number   1
_cell_volume   278.499
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.771  0.580  0.438  1.0
  Mo  Mo2  1  0.438  0.771  0.580  1.0
  Mo  Mo3  1  0.580  0.438  0.771  1.0
  Mo  Mo4  1  0.229  0.420  0.562  1.0
  Mo  Mo5  1  0.562  0.229  0.420  1.0
  Mo  Mo6  1  0.420  0.562  0.229  1.0
  S  S7  1  0.757  0.757  0.757  1.0
  S  S8  1  0.243  0.243  0.243  1.0
  S  S9  1  0.252  0.626  0.874  1.0
  S  S10  1  0.874  0.252  0.626  1.0
  S  S11  1  0.626  0.874  0.252  1.0
  S  S12  1  0.748  0.374  0.126  1.0
  S  S13  1  0.126  0.748  0.374  1.0
  S  S14  1  0.374  0.126  0.748  1.0
[/CIF]
.
The structure described by NdMo6S8 crystallizes in the trigonal R-3 space group. Nd(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Nd(1) and three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Nd(1) and four equivalent Mo(1) atoms to form a mixture of distorted edge and corner-sharing SNdMo4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Nd(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.531
_cell_length_b   6.531
_cell_length_c   6.531
_cell_angle_alpha   89.089
_cell_angle_beta   89.088
_cell_angle_gamma   89.089
_symmetry_Int_Tables_number   1
_cell_volume   278.499
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.771  0.580  0.438  1.0
  Mo  Mo2  1  0.438  0.771  0.580  1.0
  Mo  Mo3  1  0.580  0.438  0.771  1.0
  Mo  Mo4  1  0.229  0.420  0.562  1.0
  Mo  Mo5  1  0.562  0.229  0.420  1.0
  Mo  Mo6  1  0.420  0.562  0.229  1.0
  S  S7  1  0.757  0.757  0.757  1.0
  S  S8  1  0.243  0.243  0.243  1.0
  S  S9  1  0.252  0.626  0.874  1.0
  S  S10  1  0.874  0.252  0.626  1.0
  S  S11  1  0.626  0.874  0.252  1.0
  S  S12  1  0.748  0.374  0.126  1.0
  S  S13  1  0.126  0.748  0.374  1.0
  S  S14  1  0.374  0.126  0.748  1.0
[/CIF]
.