The crystal structure described by Nd4FeS7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(5) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(7), and two equivalent S(6) atoms. In the third Nd site, Nd(3) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and two equivalent S(4) atoms. In the fourth Nd site, Nd(4) is bonded in a rectangular see-saw-like geometry to one S(4), one S(5), one S(6), and one S(7) atom. Fe(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent Fe(1) atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent S(2)Nd3Fe2 square pyramids and corners with three equivalent S(7)Nd4 tetrahedra. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1), one Nd(4), and two equivalent Nd(3) atoms. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2), one Nd(4), and two equivalent Nd(1) atoms. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), and two equivalent Nd(2) atoms. In the seventh S site, S(7) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom to form corner-sharing SNd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.957
_cell_length_b   9.824
_cell_length_c   9.827
_cell_angle_alpha   60.155
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.597
_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  0.723  0.376  0.785  1.0
  Nd  Nd1  1  0.727  0.840  0.376  1.0
  Nd  Nd2  1  0.723  0.785  0.840  1.0
  Nd  Nd3  1  0.223  0.624  0.215  1.0
  Nd  Nd4  1  0.227  0.160  0.624  1.0
  Nd  Nd5  1  0.223  0.215  0.160  1.0
  Nd  Nd6  1  0.180  0.662  0.672  1.0
  Nd  Nd7  1  0.680  0.338  0.328  1.0
  Fe  Fe8  1  0.517  0.004  0.999  1.0
  Fe  Fe9  1  0.017  0.996  0.001  1.0
  S  S10  1  0.336  0.238  0.868  1.0
  S  S11  1  0.334  0.898  0.232  1.0
  S  S12  1  0.334  0.872  0.897  1.0
  S  S13  1  0.836  0.762  0.132  1.0
  S  S14  1  0.834  0.102  0.768  1.0
  S  S15  1  0.834  0.128  0.103  1.0
  S  S16  1  0.962  0.514  0.932  1.0
  S  S17  1  0.966  0.554  0.518  1.0
  S  S18  1  0.969  0.925  0.558  1.0
  S  S19  1  0.462  0.486  0.068  1.0
  S  S20  1  0.466  0.446  0.482  1.0
  S  S21  1  0.469  0.075  0.442  1.0
  S  S22  1  0.563  0.668  0.665  1.0
  S  S23  1  0.063  0.332  0.335  1.0
[/CIF]
.
The crystal structure described by Nd4FeS7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(7), and two equivalent S(5) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(5), one S(7), and two equivalent S(6) atoms. In the third Nd site, Nd(3) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and two equivalent S(4) atoms. In the fourth Nd site, Nd(4) is bonded in a rectangular see-saw-like geometry to one S(4), one S(5), one S(6), and one S(7) atom. Fe(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent Fe(1) atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent S(2)Nd3Fe2 square pyramids and corners with three equivalent S(7)Nd4 tetrahedra. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1), one Nd(4), and two equivalent Nd(3) atoms. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2), one Nd(4), and two equivalent Nd(1) atoms. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), and two equivalent Nd(2) atoms. In the seventh S site, S(7) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Nd(4) atom to form corner-sharing SNd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd4FeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.957
_cell_length_b   9.824
_cell_length_c   9.827
_cell_angle_alpha   60.155
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   582.597
_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  0.723  0.376  0.785  1.0
  Nd  Nd1  1  0.727  0.840  0.376  1.0
  Nd  Nd2  1  0.723  0.785  0.840  1.0
  Nd  Nd3  1  0.223  0.624  0.215  1.0
  Nd  Nd4  1  0.227  0.160  0.624  1.0
  Nd  Nd5  1  0.223  0.215  0.160  1.0
  Nd  Nd6  1  0.180  0.662  0.672  1.0
  Nd  Nd7  1  0.680  0.338  0.328  1.0
  Fe  Fe8  1  0.517  0.004  0.999  1.0
  Fe  Fe9  1  0.017  0.996  0.001  1.0
  S  S10  1  0.336  0.238  0.868  1.0
  S  S11  1  0.334  0.898  0.232  1.0
  S  S12  1  0.334  0.872  0.897  1.0
  S  S13  1  0.836  0.762  0.132  1.0
  S  S14  1  0.834  0.102  0.768  1.0
  S  S15  1  0.834  0.128  0.103  1.0
  S  S16  1  0.962  0.514  0.932  1.0
  S  S17  1  0.966  0.554  0.518  1.0
  S  S18  1  0.969  0.925  0.558  1.0
  S  S19  1  0.462  0.486  0.068  1.0
  S  S20  1  0.466  0.446  0.482  1.0
  S  S21  1  0.469  0.075  0.442  1.0
  S  S22  1  0.563  0.668  0.665  1.0
  S  S23  1  0.063  0.332  0.335  1.0
[/CIF]
.