The material structure described by Y3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent Y(1)S7 pentagonal bipyramids, corners with three equivalent Ga(1)S4 tetrahedra, edges with two equivalent Y(1)S7 pentagonal bipyramids,  an edgeedge with one Ga(1)S4 tetrahedra, and  a faceface with one Y(1)S7 pentagonal bipyramid. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), and four equivalent S(2) atoms. Ga(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form GaS4 tetrahedra that share corners with six equivalent Y(1)S7 pentagonal bipyramids and edges with two equivalent Y(1)S7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Y(2), two equivalent Y(1), and one Ga(1) atom. In the second S site, S(2) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form SY4 tetrahedra that share corners with two equivalent S(2)Y4 tetrahedra, corners with four equivalent S(3)Y3Ga tetrahedra, corners with two equivalent S(4)Y4Ga trigonal bipyramids, edges with three equivalent S(2)Y4 tetrahedra, and  an edgeedge with one S(4)Y4Ga trigonal bipyramid. In the third S site, S(3) is bonded to one Y(2), two equivalent Y(1), and one Ga(1) atom to form distorted SY3Ga tetrahedra that share corners with eight equivalent S(2)Y4 tetrahedra,  a cornercorner with one S(4)Y4Ga trigonal bipyramid, and edges with two equivalent S(4)Y4Ga trigonal bipyramids. In the fourth S site, S(4) is bonded to four equivalent Y(1) and one Ga(1) atom to form distorted SY4Ga trigonal bipyramids that share  a cornercorner with one S(3)Y3Ga tetrahedra, corners with four equivalent S(2)Y4 tetrahedra, edges with two equivalent S(3)Y3Ga tetrahedra, edges with two equivalent S(2)Y4 tetrahedra, and edges with two equivalent S(4)Y4Ga trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3GaS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.525
_cell_length_b   8.525
_cell_length_c   6.451
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.394
_symmetry_Int_Tables_number   1
_cell_volume   457.906
_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
  Y  Y0  1  0.285  0.086  0.226  1.0
  Y  Y1  1  0.914  0.715  0.226  1.0
  Y  Y2  1  0.715  0.914  0.726  1.0
  Y  Y3  1  0.086  0.285  0.726  1.0
  Y  Y4  1  0.402  0.598  0.137  1.0
  Y  Y5  1  0.598  0.402  0.637  1.0
  Ga  Ga6  1  0.201  0.799  0.763  1.0
  Ga  Ga7  1  0.799  0.201  0.263  1.0
  S  S8  1  0.568  0.102  0.441  1.0
  S  S9  1  0.898  0.432  0.441  1.0
  S  S10  1  0.432  0.898  0.941  1.0
  S  S11  1  0.102  0.568  0.941  1.0
  S  S12  1  0.632  0.693  0.431  1.0
  S  S13  1  0.307  0.368  0.431  1.0
  S  S14  1  0.368  0.307  0.931  1.0
  S  S15  1  0.693  0.632  0.931  1.0
  S  S16  1  0.217  0.783  0.414  1.0
  S  S17  1  0.783  0.217  0.914  1.0
  S  S18  1  0.959  0.041  0.407  1.0
  S  S19  1  0.041  0.959  0.907  1.0
[/CIF]
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The material structure described by Y3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent Y(1)S7 pentagonal bipyramids, corners with three equivalent Ga(1)S4 tetrahedra, edges with two equivalent Y(1)S7 pentagonal bipyramids,  an edgeedge with one Ga(1)S4 tetrahedra, and  a faceface with one Y(1)S7 pentagonal bipyramid. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), and four equivalent S(2) atoms. Ga(1) is bonded to one S(3), one S(4), and two equivalent S(1) atoms to form GaS4 tetrahedra that share corners with six equivalent Y(1)S7 pentagonal bipyramids and edges with two equivalent Y(1)S7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Y(2), two equivalent Y(1), and one Ga(1) atom. In the second S site, S(2) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form SY4 tetrahedra that share corners with two equivalent S(2)Y4 tetrahedra, corners with four equivalent S(3)Y3Ga tetrahedra, corners with two equivalent S(4)Y4Ga trigonal bipyramids, edges with three equivalent S(2)Y4 tetrahedra, and  an edgeedge with one S(4)Y4Ga trigonal bipyramid. In the third S site, S(3) is bonded to one Y(2), two equivalent Y(1), and one Ga(1) atom to form distorted SY3Ga tetrahedra that share corners with eight equivalent S(2)Y4 tetrahedra,  a cornercorner with one S(4)Y4Ga trigonal bipyramid, and edges with two equivalent S(4)Y4Ga trigonal bipyramids. In the fourth S site, S(4) is bonded to four equivalent Y(1) and one Ga(1) atom to form distorted SY4Ga trigonal bipyramids that share  a cornercorner with one S(3)Y3Ga tetrahedra, corners with four equivalent S(2)Y4 tetrahedra, edges with two equivalent S(3)Y3Ga tetrahedra, edges with two equivalent S(2)Y4 tetrahedra, and edges with two equivalent S(4)Y4Ga trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3GaS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.525
_cell_length_b   8.525
_cell_length_c   6.451
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.394
_symmetry_Int_Tables_number   1
_cell_volume   457.906
_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
  Y  Y0  1  0.285  0.086  0.226  1.0
  Y  Y1  1  0.914  0.715  0.226  1.0
  Y  Y2  1  0.715  0.914  0.726  1.0
  Y  Y3  1  0.086  0.285  0.726  1.0
  Y  Y4  1  0.402  0.598  0.137  1.0
  Y  Y5  1  0.598  0.402  0.637  1.0
  Ga  Ga6  1  0.201  0.799  0.763  1.0
  Ga  Ga7  1  0.799  0.201  0.263  1.0
  S  S8  1  0.568  0.102  0.441  1.0
  S  S9  1  0.898  0.432  0.441  1.0
  S  S10  1  0.432  0.898  0.941  1.0
  S  S11  1  0.102  0.568  0.941  1.0
  S  S12  1  0.632  0.693  0.431  1.0
  S  S13  1  0.307  0.368  0.431  1.0
  S  S14  1  0.368  0.307  0.931  1.0
  S  S15  1  0.693  0.632  0.931  1.0
  S  S16  1  0.217  0.783  0.414  1.0
  S  S17  1  0.783  0.217  0.914  1.0
  S  S18  1  0.959  0.041  0.407  1.0
  S  S19  1  0.041  0.959  0.907  1.0
[/CIF]
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