The structure described by Nd4FeOS6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 1-coordinate geometry to two equivalent S(2), three equivalent S(1), and one O(1) atom. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to three equivalent S(1), three equivalent S(2), and one O(1) atom. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Nd(2), three equivalent Nd(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Nd(2) and two equivalent Nd(1) atoms. O(1) is bonded in a tetrahedral geometry to one Nd(2) and three equivalent Nd(1) atoms. is represented by the CIF file [CIF]
data_Nd4FeS6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.376
_cell_length_b   9.376
_cell_length_c   6.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   513.450
_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  0.803  0.197  0.328  1.0
  Nd  Nd1  1  0.394  0.197  0.328  1.0
  Nd  Nd2  1  0.803  0.606  0.328  1.0
  Nd  Nd3  1  0.197  0.803  0.828  1.0
  Nd  Nd4  1  0.606  0.803  0.828  1.0
  Nd  Nd5  1  0.197  0.394  0.828  1.0
  Nd  Nd6  1  0.333  0.667  0.304  1.0
  Nd  Nd7  1  0.667  0.333  0.804  1.0
  Fe  Fe8  1  0.000  0.000  0.498  1.0
  Fe  Fe9  1  0.000  0.000  0.998  1.0
  S  S10  1  0.123  0.877  0.231  1.0
  S  S11  1  0.754  0.877  0.231  1.0
  S  S12  1  0.123  0.246  0.231  1.0
  S  S13  1  0.877  0.123  0.731  1.0
  S  S14  1  0.246  0.123  0.731  1.0
  S  S15  1  0.877  0.754  0.731  1.0
  S  S16  1  0.531  0.469  0.053  1.0
  S  S17  1  0.937  0.469  0.053  1.0
  S  S18  1  0.531  0.063  0.053  1.0
  S  S19  1  0.469  0.531  0.553  1.0
  S  S20  1  0.063  0.531  0.553  1.0
  S  S21  1  0.469  0.937  0.553  1.0
  O  O22  1  0.333  0.667  0.955  1.0
  O  O23  1  0.667  0.333  0.455  1.0
[/CIF]
.
The structure described by Nd4FeOS6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 1-coordinate geometry to two equivalent S(2), three equivalent S(1), and one O(1) atom. In the second Nd site, Nd(2) is bonded in a 4-coordinate geometry to three equivalent S(1), three equivalent S(2), and one O(1) atom. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Nd(2), three equivalent Nd(1), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Nd(2) and two equivalent Nd(1) atoms. O(1) is bonded in a tetrahedral geometry to one Nd(2) and three equivalent Nd(1) atoms. is represented by the CIF file [CIF]
data_Nd4FeS6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.376
_cell_length_b   9.376
_cell_length_c   6.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   513.450
_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  0.803  0.197  0.328  1.0
  Nd  Nd1  1  0.394  0.197  0.328  1.0
  Nd  Nd2  1  0.803  0.606  0.328  1.0
  Nd  Nd3  1  0.197  0.803  0.828  1.0
  Nd  Nd4  1  0.606  0.803  0.828  1.0
  Nd  Nd5  1  0.197  0.394  0.828  1.0
  Nd  Nd6  1  0.333  0.667  0.304  1.0
  Nd  Nd7  1  0.667  0.333  0.804  1.0
  Fe  Fe8  1  0.000  0.000  0.498  1.0
  Fe  Fe9  1  0.000  0.000  0.998  1.0
  S  S10  1  0.123  0.877  0.231  1.0
  S  S11  1  0.754  0.877  0.231  1.0
  S  S12  1  0.123  0.246  0.231  1.0
  S  S13  1  0.877  0.123  0.731  1.0
  S  S14  1  0.246  0.123  0.731  1.0
  S  S15  1  0.877  0.754  0.731  1.0
  S  S16  1  0.531  0.469  0.053  1.0
  S  S17  1  0.937  0.469  0.053  1.0
  S  S18  1  0.531  0.063  0.053  1.0
  S  S19  1  0.469  0.531  0.553  1.0
  S  S20  1  0.063  0.531  0.553  1.0
  S  S21  1  0.469  0.937  0.553  1.0
  O  O22  1  0.333  0.667  0.955  1.0
  O  O23  1  0.667  0.333  0.455  1.0
[/CIF]
.