The crystal structure described by BaGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded to two equivalent S(1), two equivalent S(4), four equivalent S(2), and four equivalent S(3) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ga(2)S4 tetrahedra, corners with six equivalent Ga(1)S4 tetrahedra, edges with two equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Ga(1)S4 tetrahedra, edges with four equivalent Ga(2)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form GaS4 tetrahedra that share corners with three equivalent Ba(1)S12 cuboctahedra,  a cornercorner with one Ga(1)S4 tetrahedra, corners with four equivalent Ga(2)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. In the second Ga site, Ga(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form GaS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with four equivalent Ga(1)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ga(1), and two equivalent Ga(2) atoms. 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 Ga(2) 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) and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_BaGa4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   6.265
_cell_length_c   14.871
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   556.295
_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
  Ba  Ba0  1  0.452  0.660  0.500  1.0
  Ba  Ba1  1  0.952  0.340  0.000  1.0
  Ga  Ga2  1  0.340  0.830  0.880  1.0
  Ga  Ga3  1  0.840  0.170  0.620  1.0
  Ga  Ga4  1  0.840  0.170  0.380  1.0
  Ga  Ga5  1  0.340  0.830  0.120  1.0
  Ga  Ga6  1  0.356  0.314  0.752  1.0
  Ga  Ga7  1  0.856  0.686  0.748  1.0
  Ga  Ga8  1  0.856  0.686  0.252  1.0
  Ga  Ga9  1  0.356  0.314  0.248  1.0
  S  S10  1  0.965  0.329  0.752  1.0
  S  S11  1  0.465  0.671  0.748  1.0
  S  S12  1  0.465  0.671  0.252  1.0
  S  S13  1  0.965  0.329  0.248  1.0
  S  S14  1  0.960  0.806  0.883  1.0
  S  S15  1  0.460  0.194  0.617  1.0
  S  S16  1  0.460  0.194  0.383  1.0
  S  S17  1  0.960  0.806  0.117  1.0
  S  S18  1  0.446  0.175  0.885  1.0
  S  S19  1  0.946  0.825  0.615  1.0
  S  S20  1  0.456  0.640  0.000  1.0
  S  S21  1  0.956  0.360  0.500  1.0
  S  S22  1  0.446  0.175  0.115  1.0
  S  S23  1  0.946  0.825  0.385  1.0
[/CIF]
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The crystal structure described by BaGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded to two equivalent S(1), two equivalent S(4), four equivalent S(2), and four equivalent S(3) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ga(2)S4 tetrahedra, corners with six equivalent Ga(1)S4 tetrahedra, edges with two equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Ga(1)S4 tetrahedra, edges with four equivalent Ga(2)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form GaS4 tetrahedra that share corners with three equivalent Ba(1)S12 cuboctahedra,  a cornercorner with one Ga(1)S4 tetrahedra, corners with four equivalent Ga(2)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. In the second Ga site, Ga(2) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form GaS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Ga(2)S4 tetrahedra, corners with four equivalent Ga(1)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ga(1), and two equivalent Ga(2) atoms. 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 Ga(2) 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) and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_BaGa4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.971
_cell_length_b   6.265
_cell_length_c   14.871
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   556.295
_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
  Ba  Ba0  1  0.452  0.660  0.500  1.0
  Ba  Ba1  1  0.952  0.340  0.000  1.0
  Ga  Ga2  1  0.340  0.830  0.880  1.0
  Ga  Ga3  1  0.840  0.170  0.620  1.0
  Ga  Ga4  1  0.840  0.170  0.380  1.0
  Ga  Ga5  1  0.340  0.830  0.120  1.0
  Ga  Ga6  1  0.356  0.314  0.752  1.0
  Ga  Ga7  1  0.856  0.686  0.748  1.0
  Ga  Ga8  1  0.856  0.686  0.252  1.0
  Ga  Ga9  1  0.356  0.314  0.248  1.0
  S  S10  1  0.965  0.329  0.752  1.0
  S  S11  1  0.465  0.671  0.748  1.0
  S  S12  1  0.465  0.671  0.252  1.0
  S  S13  1  0.965  0.329  0.248  1.0
  S  S14  1  0.960  0.806  0.883  1.0
  S  S15  1  0.460  0.194  0.617  1.0
  S  S16  1  0.460  0.194  0.383  1.0
  S  S17  1  0.960  0.806  0.117  1.0
  S  S18  1  0.446  0.175  0.885  1.0
  S  S19  1  0.946  0.825  0.615  1.0
  S  S20  1  0.456  0.640  0.000  1.0
  S  S21  1  0.956  0.360  0.500  1.0
  S  S22  1  0.446  0.175  0.115  1.0
  S  S23  1  0.946  0.825  0.385  1.0
[/CIF]
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