The structure described by BaGa2SiS6 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 11-coordinate geometry to one S(6), two equivalent S(1), two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(3), one S(4), and one S(5) atom to form GaS4 tetrahedra that share corners with two equivalent Ga(2)S4 tetrahedra and corners with two equivalent Si(1)S4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(1), one S(2), one S(5), and one S(6) atom to form GaS4 tetrahedra that share corners with two equivalent Ga(1)S4 tetrahedra and corners with two equivalent Si(1)S4 tetrahedra. Si(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form SiS4 tetrahedra that share corners with two equivalent Ga(1)S4 tetrahedra and corners with two equivalent Ga(2)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(2), and one Si(1) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the fifth S site, S(5) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the sixth S site, S(6) is bonded in a distorted water-like geometry to one Ba(1), one Ga(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGa2SiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.172
_cell_length_b   6.253
_cell_length_c   6.410
_cell_angle_alpha   99.337
_cell_angle_beta   103.766
_cell_angle_gamma   98.213
_symmetry_Int_Tables_number   1
_cell_volume   232.819
_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
  Ba  Ba0  1  0.472  0.459  0.443  1.0
  Ga  Ga1  1  0.001  0.846  0.266  1.0
  Ga  Ga2  1  0.262  0.986  0.859  1.0
  Si  Si3  1  0.845  0.273  0.997  1.0
  S  S4  1  0.040  0.717  0.580  1.0
  S  S5  1  0.588  0.053  0.740  1.0
  S  S6  1  0.719  0.575  0.022  1.0
  S  S7  1  0.897  0.186  0.310  1.0
  S  S8  1  0.341  0.899  0.193  1.0
  S  S9  1  0.153  0.322  0.906  1.0
[/CIF]
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The structure described by BaGa2SiS6 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 11-coordinate geometry to one S(6), two equivalent S(1), two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(3), one S(4), and one S(5) atom to form GaS4 tetrahedra that share corners with two equivalent Ga(2)S4 tetrahedra and corners with two equivalent Si(1)S4 tetrahedra. In the second Ga site, Ga(2) is bonded to one S(1), one S(2), one S(5), and one S(6) atom to form GaS4 tetrahedra that share corners with two equivalent Ga(1)S4 tetrahedra and corners with two equivalent Si(1)S4 tetrahedra. Si(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form SiS4 tetrahedra that share corners with two equivalent Ga(1)S4 tetrahedra and corners with two equivalent Ga(2)S4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(2), and one Si(1) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Si(1) atom. In the fifth S site, S(5) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the sixth S site, S(6) is bonded in a distorted water-like geometry to one Ba(1), one Ga(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGa2SiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.172
_cell_length_b   6.253
_cell_length_c   6.410
_cell_angle_alpha   99.337
_cell_angle_beta   103.766
_cell_angle_gamma   98.213
_symmetry_Int_Tables_number   1
_cell_volume   232.819
_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
  Ba  Ba0  1  0.472  0.459  0.443  1.0
  Ga  Ga1  1  0.001  0.846  0.266  1.0
  Ga  Ga2  1  0.262  0.986  0.859  1.0
  Si  Si3  1  0.845  0.273  0.997  1.0
  S  S4  1  0.040  0.717  0.580  1.0
  S  S5  1  0.588  0.053  0.740  1.0
  S  S6  1  0.719  0.575  0.022  1.0
  S  S7  1  0.897  0.186  0.310  1.0
  S  S8  1  0.341  0.899  0.193  1.0
  S  S9  1  0.153  0.322  0.906  1.0
[/CIF]
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