The material structure described by Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(11), one S(5), two equivalent S(2), and two equivalent S(8) atoms to form CrS6 octahedra that share  a cornercorner with one Ga(1)S4 tetrahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with two equivalent Ga(4)S4 tetrahedra,  an edgeedge with one Cr(4)S6 octahedra,  an edgeedge with one Cr(5)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(12), one S(6), two equivalent S(3), and two equivalent S(9) atoms to form CrS6 octahedra that share  a cornercorner with one Ga(2)S4 tetrahedra, corners with two equivalent Ga(3)S4 tetrahedra,  an edgeedge with one Cr(5)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(10), one S(4), two equivalent S(1), and two equivalent S(7) atoms to form CrS6 octahedra that share  a cornercorner with one Ga(3)S4 tetrahedra,  a cornercorner with one Ga(4)S4 tetrahedra, corners with two equivalent Ga(1)S4 tetrahedra,  an edgeedge with one Cr(4)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to three equivalent S(1) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra, corners with three equivalent Ga(4)S4 tetrahedra, edges with three equivalent Cr(1)S6 octahedra, and edges with three equivalent Cr(3)S6 octahedra. In the fifth Cr site, Cr(5) is bonded to three equivalent S(2) and three equivalent S(9) atoms to form CrS6 octahedra that share corners with three equivalent Ga(2)S4 tetrahedra, edges with three equivalent Cr(1)S6 octahedra, and edges with three equivalent Cr(2)S6 octahedra. In the sixth Cr site, Cr(6) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Ga(3)S4 tetrahedra, edges with three equivalent Cr(2)S6 octahedra, and edges with three equivalent Cr(3)S6 octahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(5) and three equivalent S(1) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Ga site, Ga(2) is bonded to one S(6) and three equivalent S(2) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(5)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the third Ga site, Ga(3) is bonded to one S(4) and three equivalent S(3) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(3)S6 octahedra, corners with three equivalent Cr(6)S6 octahedra, and corners with six equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the fourth Ga site, Ga(4) is bonded to one S(10) and three equivalent S(8) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(3)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Cr(4), two equivalent Cr(3), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(5), two equivalent Cr(1), and one Ga(2) atom. In the third S site, S(3) is bonded to one Cr(6), two equivalent Cr(2), and one Ga(3) atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Cr(3) and one Ga(3) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the fifth S site, S(5) is bonded to three equivalent Cr(1) and one Ga(1) atom to form distorted corner-sharing SCr3Ga trigonal pyramids. In the sixth S site, S(6) is bonded to three equivalent Cr(2) and one Ga(2) atom to form distorted edge-sharing SCr3Ga tetrahedra. In the seventh S site, S(7) is bonded in a distorted T-shaped geometry to one Cr(6) and two equivalent Cr(3) atoms. In the eighth S site, S(8) is bonded to one Cr(4), two equivalent Cr(1), and one Ga(4) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the ninth S site, S(9) is bonded in a distorted T-shaped geometry to one Cr(5) and two equivalent Cr(2) atoms. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(3) and one Ga(4) atom. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3GaS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.042
_cell_length_b   7.042
_cell_length_c   17.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   741.649
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.169  0.831  0.210  1.0
  Cr  Cr1  1  0.843  0.157  0.540  1.0
  Cr  Cr2  1  0.505  0.495  0.870  1.0
  Cr  Cr3  1  0.169  0.339  0.210  1.0
  Cr  Cr4  1  0.843  0.685  0.540  1.0
  Cr  Cr5  1  0.505  0.009  0.870  1.0
  Cr  Cr6  1  0.333  0.667  0.040  1.0
  Cr  Cr7  1  1.000  0.000  0.384  1.0
  Cr  Cr8  1  0.667  0.333  0.713  1.0
  Cr  Cr9  1  0.661  0.831  0.210  1.0
  Cr  Cr10  1  0.315  0.157  0.540  1.0
  Cr  Cr11  1  0.991  0.495  0.870  1.0
  Ga  Ga12  1  0.000  1.000  0.999  1.0
  Ga  Ga13  1  0.667  0.333  0.338  1.0
  Ga  Ga14  1  0.333  0.667  0.662  1.0
  Ga  Ga15  1  0.667  0.333  0.082  1.0
  S  S16  1  0.178  0.822  0.955  1.0
  S  S17  1  0.845  0.155  0.289  1.0
  S  S18  1  0.512  0.488  0.622  1.0
  S  S19  1  0.178  0.356  0.955  1.0
  S  S20  1  0.845  0.689  0.289  1.0
  S  S21  1  0.512  0.023  0.622  1.0
  S  S22  1  0.333  0.667  0.799  1.0
  S  S23  1  1.000  0.000  0.134  1.0
  S  S24  1  0.667  0.333  0.468  1.0
  S  S25  1  0.644  0.822  0.955  1.0
  S  S26  1  0.311  0.155  0.289  1.0
  S  S27  1  0.977  0.488  0.622  1.0
  S  S28  1  0.822  0.178  0.795  1.0
  S  S29  1  0.488  0.512  0.127  1.0
  S  S30  1  0.156  0.844  0.461  1.0
  S  S31  1  0.822  0.644  0.795  1.0
  S  S32  1  0.488  0.976  0.127  1.0
  S  S33  1  0.156  0.311  0.461  1.0
  S  S34  1  0.667  0.333  0.950  1.0
  S  S35  1  0.333  0.667  0.282  1.0
  S  S36  1  1.000  1.000  0.618  1.0
  S  S37  1  0.356  0.178  0.795  1.0
  S  S38  1  0.024  0.512  0.127  1.0
  S  S39  1  0.689  0.844  0.461  1.0
[/CIF]
.
The material structure described by Cr3GaS6 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(11), one S(5), two equivalent S(2), and two equivalent S(8) atoms to form CrS6 octahedra that share  a cornercorner with one Ga(1)S4 tetrahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with two equivalent Ga(4)S4 tetrahedra,  an edgeedge with one Cr(4)S6 octahedra,  an edgeedge with one Cr(5)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(12), one S(6), two equivalent S(3), and two equivalent S(9) atoms to form CrS6 octahedra that share  a cornercorner with one Ga(2)S4 tetrahedra, corners with two equivalent Ga(3)S4 tetrahedra,  an edgeedge with one Cr(5)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(10), one S(4), two equivalent S(1), and two equivalent S(7) atoms to form CrS6 octahedra that share  a cornercorner with one Ga(3)S4 tetrahedra,  a cornercorner with one Ga(4)S4 tetrahedra, corners with two equivalent Ga(1)S4 tetrahedra,  an edgeedge with one Cr(4)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to three equivalent S(1) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Ga(1)S4 tetrahedra, corners with three equivalent Ga(4)S4 tetrahedra, edges with three equivalent Cr(1)S6 octahedra, and edges with three equivalent Cr(3)S6 octahedra. In the fifth Cr site, Cr(5) is bonded to three equivalent S(2) and three equivalent S(9) atoms to form CrS6 octahedra that share corners with three equivalent Ga(2)S4 tetrahedra, edges with three equivalent Cr(1)S6 octahedra, and edges with three equivalent Cr(2)S6 octahedra. In the sixth Cr site, Cr(6) is bonded to three equivalent S(3) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Ga(3)S4 tetrahedra, edges with three equivalent Cr(2)S6 octahedra, and edges with three equivalent Cr(3)S6 octahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(5) and three equivalent S(1) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Ga site, Ga(2) is bonded to one S(6) and three equivalent S(2) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(5)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the third Ga site, Ga(3) is bonded to one S(4) and three equivalent S(3) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(3)S6 octahedra, corners with three equivalent Cr(6)S6 octahedra, and corners with six equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the fourth Ga site, Ga(4) is bonded to one S(10) and three equivalent S(8) atoms to form GaS4 tetrahedra that share corners with three equivalent Cr(3)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-59°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Cr(4), two equivalent Cr(3), and one Ga(1) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(5), two equivalent Cr(1), and one Ga(2) atom. In the third S site, S(3) is bonded to one Cr(6), two equivalent Cr(2), and one Ga(3) atom to form a mixture of distorted edge and corner-sharing SCr3Ga tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Cr(3) and one Ga(3) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the fifth S site, S(5) is bonded to three equivalent Cr(1) and one Ga(1) atom to form distorted corner-sharing SCr3Ga trigonal pyramids. In the sixth S site, S(6) is bonded to three equivalent Cr(2) and one Ga(2) atom to form distorted edge-sharing SCr3Ga tetrahedra. In the seventh S site, S(7) is bonded in a distorted T-shaped geometry to one Cr(6) and two equivalent Cr(3) atoms. In the eighth S site, S(8) is bonded to one Cr(4), two equivalent Cr(1), and one Ga(4) atom to form a mixture of distorted edge and corner-sharing SCr3Ga trigonal pyramids. In the ninth S site, S(9) is bonded in a distorted T-shaped geometry to one Cr(5) and two equivalent Cr(2) atoms. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to three equivalent Cr(3) and one Ga(4) atom. In the eleventh S site, S(11) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. In the twelfth S site, S(12) is bonded in a distorted T-shaped geometry to three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3GaS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.042
_cell_length_b   7.042
_cell_length_c   17.271
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   741.649
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.169  0.831  0.210  1.0
  Cr  Cr1  1  0.843  0.157  0.540  1.0
  Cr  Cr2  1  0.505  0.495  0.870  1.0
  Cr  Cr3  1  0.169  0.339  0.210  1.0
  Cr  Cr4  1  0.843  0.685  0.540  1.0
  Cr  Cr5  1  0.505  0.009  0.870  1.0
  Cr  Cr6  1  0.333  0.667  0.040  1.0
  Cr  Cr7  1  1.000  0.000  0.384  1.0
  Cr  Cr8  1  0.667  0.333  0.713  1.0
  Cr  Cr9  1  0.661  0.831  0.210  1.0
  Cr  Cr10  1  0.315  0.157  0.540  1.0
  Cr  Cr11  1  0.991  0.495  0.870  1.0
  Ga  Ga12  1  0.000  1.000  0.999  1.0
  Ga  Ga13  1  0.667  0.333  0.338  1.0
  Ga  Ga14  1  0.333  0.667  0.662  1.0
  Ga  Ga15  1  0.667  0.333  0.082  1.0
  S  S16  1  0.178  0.822  0.955  1.0
  S  S17  1  0.845  0.155  0.289  1.0
  S  S18  1  0.512  0.488  0.622  1.0
  S  S19  1  0.178  0.356  0.955  1.0
  S  S20  1  0.845  0.689  0.289  1.0
  S  S21  1  0.512  0.023  0.622  1.0
  S  S22  1  0.333  0.667  0.799  1.0
  S  S23  1  1.000  0.000  0.134  1.0
  S  S24  1  0.667  0.333  0.468  1.0
  S  S25  1  0.644  0.822  0.955  1.0
  S  S26  1  0.311  0.155  0.289  1.0
  S  S27  1  0.977  0.488  0.622  1.0
  S  S28  1  0.822  0.178  0.795  1.0
  S  S29  1  0.488  0.512  0.127  1.0
  S  S30  1  0.156  0.844  0.461  1.0
  S  S31  1  0.822  0.644  0.795  1.0
  S  S32  1  0.488  0.976  0.127  1.0
  S  S33  1  0.156  0.311  0.461  1.0
  S  S34  1  0.667  0.333  0.950  1.0
  S  S35  1  0.333  0.667  0.282  1.0
  S  S36  1  1.000  1.000  0.618  1.0
  S  S37  1  0.356  0.178  0.795  1.0
  S  S38  1  0.024  0.512  0.127  1.0
  S  S39  1  0.689  0.844  0.461  1.0
[/CIF]
.