The structure described by NaLa6Ga3S14 crystallizes in the trigonal P3 space group. Na(1) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form distorted NaS6 octahedra that share faces with two equivalent Ga(3)S6 octahedra. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one S(2), one S(3), one S(6), two equivalent S(1), and two equivalent S(4) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a tetrahedral geometry to one S(6) and three equivalent S(1) atoms. In the second Ga site, Ga(2) is bonded in a tetrahedral geometry to one S(5) and three equivalent S(2) atoms. In the third Ga site, Ga(3) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form distorted GaS6 octahedra that share faces with two equivalent Na(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one La(1), two equivalent La(2), and one Ga(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one La(2), two equivalent La(1), and one Ga(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Na(1), one La(2), two equivalent La(1), and one Ga(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Na(1), two equivalent La(1), two equivalent La(2), and one Ga(3) atom. In the fifth S site, S(5) is bonded in a distorted tetrahedral geometry to three equivalent La(1) and one Ga(2) atom. In the sixth S site, S(6) is bonded in a tetrahedral geometry to three equivalent La(2) and one Ga(1) atom. is represented by the CIF file [CIF]
data_NaLa6Ga3S14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.240
_cell_length_b   10.240
_cell_length_c   6.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   558.600
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.738  1.0
  La  La1  1  0.624  0.766  0.499  1.0
  La  La2  1  0.142  0.376  0.499  1.0
  La  La3  1  0.234  0.858  0.499  1.0
  La  La4  1  0.374  0.234  0.008  1.0
  La  La5  1  0.860  0.626  0.008  1.0
  La  La6  1  0.766  0.140  0.008  1.0
  Ga  Ga7  1  0.667  0.333  0.583  1.0
  Ga  Ga8  1  0.333  0.667  0.086  1.0
  Ga  Ga9  1  0.000  0.000  0.233  1.0
  S  S10  1  0.902  0.419  0.733  1.0
  S  S11  1  0.518  0.098  0.733  1.0
  S  S12  1  0.581  0.482  0.733  1.0
  S  S13  1  0.098  0.579  0.237  1.0
  S  S14  1  0.481  0.902  0.237  1.0
  S  S15  1  0.421  0.519  0.237  1.0
  S  S16  1  0.857  0.092  0.448  1.0
  S  S17  1  0.235  0.143  0.448  1.0
  S  S18  1  0.908  0.765  0.448  1.0
  S  S19  1  0.152  0.909  0.996  1.0
  S  S20  1  0.758  0.848  0.996  1.0
  S  S21  1  0.091  0.242  0.996  1.0
  S  S22  1  0.333  0.667  0.718  1.0
  S  S23  1  0.667  0.333  0.215  1.0
[/CIF]
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The structure described by NaLa6Ga3S14 crystallizes in the trigonal P3 space group. Na(1) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form distorted NaS6 octahedra that share faces with two equivalent Ga(3)S6 octahedra. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one S(2), one S(3), one S(6), two equivalent S(1), and two equivalent S(4) atoms. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a tetrahedral geometry to one S(6) and three equivalent S(1) atoms. In the second Ga site, Ga(2) is bonded in a tetrahedral geometry to one S(5) and three equivalent S(2) atoms. In the third Ga site, Ga(3) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form distorted GaS6 octahedra that share faces with two equivalent Na(1)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one La(1), two equivalent La(2), and one Ga(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one La(2), two equivalent La(1), and one Ga(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Na(1), one La(2), two equivalent La(1), and one Ga(3) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Na(1), two equivalent La(1), two equivalent La(2), and one Ga(3) atom. In the fifth S site, S(5) is bonded in a distorted tetrahedral geometry to three equivalent La(1) and one Ga(2) atom. In the sixth S site, S(6) is bonded in a tetrahedral geometry to three equivalent La(2) and one Ga(1) atom. is represented by the CIF file [CIF]
data_NaLa6Ga3S14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.240
_cell_length_b   10.240
_cell_length_c   6.151
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   558.600
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.738  1.0
  La  La1  1  0.624  0.766  0.499  1.0
  La  La2  1  0.142  0.376  0.499  1.0
  La  La3  1  0.234  0.858  0.499  1.0
  La  La4  1  0.374  0.234  0.008  1.0
  La  La5  1  0.860  0.626  0.008  1.0
  La  La6  1  0.766  0.140  0.008  1.0
  Ga  Ga7  1  0.667  0.333  0.583  1.0
  Ga  Ga8  1  0.333  0.667  0.086  1.0
  Ga  Ga9  1  0.000  0.000  0.233  1.0
  S  S10  1  0.902  0.419  0.733  1.0
  S  S11  1  0.518  0.098  0.733  1.0
  S  S12  1  0.581  0.482  0.733  1.0
  S  S13  1  0.098  0.579  0.237  1.0
  S  S14  1  0.481  0.902  0.237  1.0
  S  S15  1  0.421  0.519  0.237  1.0
  S  S16  1  0.857  0.092  0.448  1.0
  S  S17  1  0.235  0.143  0.448  1.0
  S  S18  1  0.908  0.765  0.448  1.0
  S  S19  1  0.152  0.909  0.996  1.0
  S  S20  1  0.758  0.848  0.996  1.0
  S  S21  1  0.091  0.242  0.996  1.0
  S  S22  1  0.333  0.667  0.718  1.0
  S  S23  1  0.667  0.333  0.215  1.0
[/CIF]
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