The material described by Nd4NiS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2) and three equivalent S(1) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(2), three equivalent S(1), and three equivalent S(3) atoms. Ni(1) is bonded to six equivalent S(3) atoms to form distorted face-sharing NiS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1) and three equivalent Nd(2) atoms. In the second S site, S(2) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form corner-sharing SNd4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Nd(2) and two equivalent Ni(1) atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent S(3)Nd3Ni2 square pyramids, corners with three equivalent S(2)Nd4 tetrahedra, edges with four equivalent S(3)Nd3Ni2 square pyramids, and faces with two equivalent S(3)Nd3Ni2 square pyramids. is represented by the CIF card [CIF]
data_Nd4NiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.808
_cell_length_b   9.808
_cell_length_c   6.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   571.597
_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  0.667  0.333  0.836  1.0
  Nd  Nd1  1  0.333  0.667  0.336  1.0
  Nd  Nd2  1  0.627  0.842  0.791  1.0
  Nd  Nd3  1  0.215  0.373  0.791  1.0
  Nd  Nd4  1  0.373  0.158  0.291  1.0
  Nd  Nd5  1  0.158  0.785  0.791  1.0
  Nd  Nd6  1  0.785  0.627  0.291  1.0
  Nd  Nd7  1  0.842  0.215  0.291  1.0
  Ni  Ni8  1  0.000  0.000  0.964  1.0
  Ni  Ni9  1  0.000  0.000  0.464  1.0
  S  S10  1  0.487  0.557  0.548  1.0
  S  S11  1  0.070  0.513  0.548  1.0
  S  S12  1  0.513  0.443  0.048  1.0
  S  S13  1  0.443  0.930  0.548  1.0
  S  S14  1  0.930  0.487  0.048  1.0
  S  S15  1  0.557  0.070  0.048  1.0
  S  S16  1  0.667  0.333  0.449  1.0
  S  S17  1  0.333  0.667  0.949  1.0
  S  S18  1  0.903  0.125  0.679  1.0
  S  S19  1  0.222  0.097  0.679  1.0
  S  S20  1  0.097  0.875  0.179  1.0
  S  S21  1  0.875  0.778  0.679  1.0
  S  S22  1  0.778  0.903  0.179  1.0
  S  S23  1  0.125  0.222  0.179  1.0
[/CIF]
.
The material described by Nd4NiS7 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2) and three equivalent S(1) atoms. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one S(2), three equivalent S(1), and three equivalent S(3) atoms. Ni(1) is bonded to six equivalent S(3) atoms to form distorted face-sharing NiS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1) and three equivalent Nd(2) atoms. In the second S site, S(2) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form corner-sharing SNd4 tetrahedra. In the third S site, S(3) is bonded to three equivalent Nd(2) and two equivalent Ni(1) atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent S(3)Nd3Ni2 square pyramids, corners with three equivalent S(2)Nd4 tetrahedra, edges with four equivalent S(3)Nd3Ni2 square pyramids, and faces with two equivalent S(3)Nd3Ni2 square pyramids. is represented by the CIF card [CIF]
data_Nd4NiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.808
_cell_length_b   9.808
_cell_length_c   6.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   571.597
_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  0.667  0.333  0.836  1.0
  Nd  Nd1  1  0.333  0.667  0.336  1.0
  Nd  Nd2  1  0.627  0.842  0.791  1.0
  Nd  Nd3  1  0.215  0.373  0.791  1.0
  Nd  Nd4  1  0.373  0.158  0.291  1.0
  Nd  Nd5  1  0.158  0.785  0.791  1.0
  Nd  Nd6  1  0.785  0.627  0.291  1.0
  Nd  Nd7  1  0.842  0.215  0.291  1.0
  Ni  Ni8  1  0.000  0.000  0.964  1.0
  Ni  Ni9  1  0.000  0.000  0.464  1.0
  S  S10  1  0.487  0.557  0.548  1.0
  S  S11  1  0.070  0.513  0.548  1.0
  S  S12  1  0.513  0.443  0.048  1.0
  S  S13  1  0.443  0.930  0.548  1.0
  S  S14  1  0.930  0.487  0.048  1.0
  S  S15  1  0.557  0.070  0.048  1.0
  S  S16  1  0.667  0.333  0.449  1.0
  S  S17  1  0.333  0.667  0.949  1.0
  S  S18  1  0.903  0.125  0.679  1.0
  S  S19  1  0.222  0.097  0.679  1.0
  S  S20  1  0.097  0.875  0.179  1.0
  S  S21  1  0.875  0.778  0.679  1.0
  S  S22  1  0.778  0.903  0.179  1.0
  S  S23  1  0.125  0.222  0.179  1.0
[/CIF]
.