The material structure described by Nb4GaS8 crystallizes in the cubic F-43m space group. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra and edges with six equivalent Nb(1)S6 octahedra. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the second S site, S(2) is bonded to three equivalent Nb(1) and one Ga(1) atom to form a mixture of corner and edge-sharing SNb3Ga tetrahedra. is represented by the CIF file [CIF]
data_Nb4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.133
_cell_length_b   7.133
_cell_length_c   7.133
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   256.669
_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
  Nb  Nb0  1  0.645  0.645  0.645  1.0
  Nb  Nb1  1  0.645  0.066  0.645  1.0
  Nb  Nb2  1  0.645  0.645  0.066  1.0
  Nb  Nb3  1  0.066  0.645  0.645  1.0
  Ga  Ga4  1  0.250  0.250  0.250  1.0
  S  S5  1  0.354  0.882  0.882  1.0
  S  S6  1  0.882  0.882  0.354  1.0
  S  S7  1  0.882  0.354  0.882  1.0
  S  S8  1  0.882  0.882  0.882  1.0
  S  S9  1  0.383  0.383  0.851  1.0
  S  S10  1  0.851  0.383  0.383  1.0
  S  S11  1  0.383  0.383  0.383  1.0
  S  S12  1  0.383  0.851  0.383  1.0
[/CIF]
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The material structure described by Nb4GaS8 crystallizes in the cubic F-43m space group. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra and edges with six equivalent Nb(1)S6 octahedra. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. In the second S site, S(2) is bonded to three equivalent Nb(1) and one Ga(1) atom to form a mixture of corner and edge-sharing SNb3Ga tetrahedra. is represented by the CIF file [CIF]
data_Nb4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.133
_cell_length_b   7.133
_cell_length_c   7.133
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   256.669
_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
  Nb  Nb0  1  0.645  0.645  0.645  1.0
  Nb  Nb1  1  0.645  0.066  0.645  1.0
  Nb  Nb2  1  0.645  0.645  0.066  1.0
  Nb  Nb3  1  0.066  0.645  0.645  1.0
  Ga  Ga4  1  0.250  0.250  0.250  1.0
  S  S5  1  0.354  0.882  0.882  1.0
  S  S6  1  0.882  0.882  0.354  1.0
  S  S7  1  0.882  0.354  0.882  1.0
  S  S8  1  0.882  0.882  0.882  1.0
  S  S9  1  0.383  0.383  0.851  1.0
  S  S10  1  0.851  0.383  0.383  1.0
  S  S11  1  0.383  0.383  0.383  1.0
  S  S12  1  0.383  0.851  0.383  1.0
[/CIF]
.