The material described by Nd3NiAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Ni(1) is bonded to six equivalent S(3) atoms to form face-sharing NiS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Al(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(1) and one Al(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Nd3AlNiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.015
_cell_length_b   10.015
_cell_length_c   6.021
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   523.021
_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  0.140  0.372  0.229  1.0
  Nd  Nd1  1  0.860  0.628  0.729  1.0
  Nd  Nd2  1  0.628  0.768  0.229  1.0
  Nd  Nd3  1  0.232  0.860  0.229  1.0
  Nd  Nd4  1  0.768  0.140  0.729  1.0
  Nd  Nd5  1  0.372  0.232  0.729  1.0
  Al  Al6  1  0.333  0.667  0.652  1.0
  Al  Al7  1  0.667  0.333  0.152  1.0
  Ni  Ni8  1  0.000  0.000  0.004  1.0
  Ni  Ni9  1  0.000  0.000  0.504  1.0
  S  S10  1  0.333  0.667  0.021  1.0
  S  S11  1  0.667  0.333  0.521  1.0
  S  S12  1  0.420  0.518  0.504  1.0
  S  S13  1  0.580  0.482  0.004  1.0
  S  S14  1  0.482  0.902  0.504  1.0
  S  S15  1  0.098  0.580  0.504  1.0
  S  S16  1  0.902  0.420  0.004  1.0
  S  S17  1  0.518  0.098  0.004  1.0
  S  S18  1  0.087  0.228  0.769  1.0
  S  S19  1  0.913  0.772  0.269  1.0
  S  S20  1  0.772  0.859  0.769  1.0
  S  S21  1  0.141  0.913  0.769  1.0
  S  S22  1  0.859  0.087  0.269  1.0
  S  S23  1  0.228  0.141  0.269  1.0
[/CIF]
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The material described by Nd3NiAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 8-coordinate geometry to one S(1), three equivalent S(2), and four equivalent S(3) atoms. Ni(1) is bonded to six equivalent S(3) atoms to form face-sharing NiS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to three equivalent Nd(1) and one Al(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nd(1) and one Al(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Nd3AlNiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.015
_cell_length_b   10.015
_cell_length_c   6.021
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   523.021
_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  0.140  0.372  0.229  1.0
  Nd  Nd1  1  0.860  0.628  0.729  1.0
  Nd  Nd2  1  0.628  0.768  0.229  1.0
  Nd  Nd3  1  0.232  0.860  0.229  1.0
  Nd  Nd4  1  0.768  0.140  0.729  1.0
  Nd  Nd5  1  0.372  0.232  0.729  1.0
  Al  Al6  1  0.333  0.667  0.652  1.0
  Al  Al7  1  0.667  0.333  0.152  1.0
  Ni  Ni8  1  0.000  0.000  0.004  1.0
  Ni  Ni9  1  0.000  0.000  0.504  1.0
  S  S10  1  0.333  0.667  0.021  1.0
  S  S11  1  0.667  0.333  0.521  1.0
  S  S12  1  0.420  0.518  0.504  1.0
  S  S13  1  0.580  0.482  0.004  1.0
  S  S14  1  0.482  0.902  0.504  1.0
  S  S15  1  0.098  0.580  0.504  1.0
  S  S16  1  0.902  0.420  0.004  1.0
  S  S17  1  0.518  0.098  0.004  1.0
  S  S18  1  0.087  0.228  0.769  1.0
  S  S19  1  0.913  0.772  0.269  1.0
  S  S20  1  0.772  0.859  0.769  1.0
  S  S21  1  0.141  0.913  0.769  1.0
  S  S22  1  0.859  0.087  0.269  1.0
  S  S23  1  0.228  0.141  0.269  1.0
[/CIF]
.