The structure described by La3NiAlS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Ni(1) is bonded to six equivalent S(1) atoms to form face-sharing NiS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent La(1) and two equivalent Ni(1) atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four equivalent S(1)La4Ni2 pentagonal pyramids, corners with four equivalent S(3)La3Al tetrahedra, and faces with six equivalent S(1)La4Ni2 pentagonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent La(1) and one Al(1) atom to form corner-sharing SLa3Al tetrahedra. is represented by the CIF file [CIF]
data_La3AlNiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.261
_cell_length_b   10.261
_cell_length_c   5.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   537.548
_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
  La  La0  1  0.761  0.129  0.239  1.0
  La  La1  1  0.368  0.239  0.239  1.0
  La  La2  1  0.871  0.632  0.239  1.0
  La  La3  1  0.239  0.871  0.739  1.0
  La  La4  1  0.632  0.761  0.739  1.0
  La  La5  1  0.129  0.368  0.739  1.0
  Al  Al6  1  0.667  0.333  0.657  1.0
  Al  Al7  1  0.333  0.667  0.157  1.0
  Ni  Ni8  1  0.000  0.000  0.999  1.0
  Ni  Ni9  1  0.000  0.000  0.499  1.0
  S  S10  1  0.856  0.077  0.749  1.0
  S  S11  1  0.220  0.144  0.749  1.0
  S  S12  1  0.923  0.780  0.749  1.0
  S  S13  1  0.144  0.923  0.249  1.0
  S  S14  1  0.780  0.856  0.249  1.0
  S  S15  1  0.077  0.220  0.249  1.0
  S  S16  1  0.897  0.411  0.510  1.0
  S  S17  1  0.514  0.103  0.510  1.0
  S  S18  1  0.589  0.486  0.510  1.0
  S  S19  1  0.103  0.589  0.010  1.0
  S  S20  1  0.486  0.897  0.010  1.0
  S  S21  1  0.411  0.514  0.010  1.0
  S  S22  1  0.667  0.333  0.032  1.0
  S  S23  1  0.333  0.667  0.532  1.0
[/CIF]
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The structure described by La3NiAlS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Ni(1) is bonded to six equivalent S(1) atoms to form face-sharing NiS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent La(1) and two equivalent Ni(1) atoms to form distorted SLa4Ni2 pentagonal pyramids that share corners with four equivalent S(1)La4Ni2 pentagonal pyramids, corners with four equivalent S(3)La3Al tetrahedra, and faces with six equivalent S(1)La4Ni2 pentagonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent La(1) and one Al(1) atom to form corner-sharing SLa3Al tetrahedra. is represented by the CIF file [CIF]
data_La3AlNiS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.261
_cell_length_b   10.261
_cell_length_c   5.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   537.548
_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
  La  La0  1  0.761  0.129  0.239  1.0
  La  La1  1  0.368  0.239  0.239  1.0
  La  La2  1  0.871  0.632  0.239  1.0
  La  La3  1  0.239  0.871  0.739  1.0
  La  La4  1  0.632  0.761  0.739  1.0
  La  La5  1  0.129  0.368  0.739  1.0
  Al  Al6  1  0.667  0.333  0.657  1.0
  Al  Al7  1  0.333  0.667  0.157  1.0
  Ni  Ni8  1  0.000  0.000  0.999  1.0
  Ni  Ni9  1  0.000  0.000  0.499  1.0
  S  S10  1  0.856  0.077  0.749  1.0
  S  S11  1  0.220  0.144  0.749  1.0
  S  S12  1  0.923  0.780  0.749  1.0
  S  S13  1  0.144  0.923  0.249  1.0
  S  S14  1  0.780  0.856  0.249  1.0
  S  S15  1  0.077  0.220  0.249  1.0
  S  S16  1  0.897  0.411  0.510  1.0
  S  S17  1  0.514  0.103  0.510  1.0
  S  S18  1  0.589  0.486  0.510  1.0
  S  S19  1  0.103  0.589  0.010  1.0
  S  S20  1  0.486  0.897  0.010  1.0
  S  S21  1  0.411  0.514  0.010  1.0
  S  S22  1  0.667  0.333  0.032  1.0
  S  S23  1  0.333  0.667  0.532  1.0
[/CIF]
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