The material described by BaGa2GeS6 crystallizes in the triclinic P1 space group. Ba(1) is bonded to two equivalent S(1), two equivalent S(2), two equivalent S(3), two equivalent S(4), two equivalent S(5), and two equivalent S(6) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, edges with six equivalent Ba(1)S12 cuboctahedra, edges with three equivalent Ga(1)S4 tetrahedra, edges with three equivalent Ga(2)S4 tetrahedra, and edges with three equivalent Ge(1)S4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form GaS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, and edges with three equivalent Ba(1)S12 cuboctahedra. In the second Ga site, Ga(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form GaS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, and edges with three equivalent Ba(1)S12 cuboctahedra. Ge(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form GeS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ga(2)S4 tetrahedra, and edges with three equivalent Ba(1)S12 cuboctahedra. 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(2), and one Ge(1) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ge(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 Ga(2) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(2), and one Ge(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 Ge(1) atom. In the sixth S site, S(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. is represented by the CIF file [CIF]
data_BaGa2GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.304
_cell_length_b   6.351
_cell_length_c   6.400
_cell_angle_alpha   100.450
_cell_angle_beta   101.083
_cell_angle_gamma   99.812
_symmetry_Int_Tables_number   1
_cell_volume   241.650
_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  0.057  0.057  0.061  1.0
  Ga  Ga1  1  0.516  0.665  0.244  1.0
  Ga  Ga2  1  0.248  0.525  0.659  1.0
  Ge  Ge3  1  0.663  0.244  0.520  1.0
  S  S4  1  0.927  0.471  0.791  1.0
  S  S5  1  0.797  0.937  0.482  1.0
  S  S6  1  0.477  0.795  0.932  1.0
  S  S7  1  0.336  0.184  0.609  1.0
  S  S8  1  0.615  0.328  0.192  1.0
  S  S9  1  0.180  0.609  0.326  1.0
[/CIF]
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The material described by BaGa2GeS6 crystallizes in the triclinic P1 space group. Ba(1) is bonded to two equivalent S(1), two equivalent S(2), two equivalent S(3), two equivalent S(4), two equivalent S(5), and two equivalent S(6) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, edges with six equivalent Ba(1)S12 cuboctahedra, edges with three equivalent Ga(1)S4 tetrahedra, edges with three equivalent Ga(2)S4 tetrahedra, and edges with three equivalent Ge(1)S4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(2), one S(3), one S(5), and one S(6) atom to form GaS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, and edges with three equivalent Ba(1)S12 cuboctahedra. In the second Ga site, Ga(2) is bonded to one S(1), one S(3), one S(4), and one S(6) atom to form GaS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ge(1)S4 tetrahedra, and edges with three equivalent Ba(1)S12 cuboctahedra. Ge(1) is bonded to one S(1), one S(2), one S(4), and one S(5) atom to form GeS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(1)S4 tetrahedra, corners with two equivalent Ga(2)S4 tetrahedra, and edges with three equivalent Ba(1)S12 cuboctahedra. 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(2), and one Ge(1) atom. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ge(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 Ga(2) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(2), and one Ge(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 Ge(1) atom. In the sixth S site, S(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. is represented by the CIF file [CIF]
data_BaGa2GeS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.304
_cell_length_b   6.351
_cell_length_c   6.400
_cell_angle_alpha   100.450
_cell_angle_beta   101.083
_cell_angle_gamma   99.812
_symmetry_Int_Tables_number   1
_cell_volume   241.650
_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  0.057  0.057  0.061  1.0
  Ga  Ga1  1  0.516  0.665  0.244  1.0
  Ga  Ga2  1  0.248  0.525  0.659  1.0
  Ge  Ge3  1  0.663  0.244  0.520  1.0
  S  S4  1  0.927  0.471  0.791  1.0
  S  S5  1  0.797  0.937  0.482  1.0
  S  S6  1  0.477  0.795  0.932  1.0
  S  S7  1  0.336  0.184  0.609  1.0
  S  S8  1  0.615  0.328  0.192  1.0
  S  S9  1  0.180  0.609  0.326  1.0
[/CIF]
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