The material structure described by BaAl4S7 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 distorted BaS12 cuboctahedra that share corners with four equivalent Al(2)S4 tetrahedra, corners with six equivalent Al(1)S4 tetrahedra, edges with two equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Al(1)S4 tetrahedra, edges with four equivalent Al(2)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form AlS4 tetrahedra that share corners with three equivalent Ba(1)S12 cuboctahedra,  a cornercorner with one Al(1)S4 tetrahedra, corners with four equivalent Al(2)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. In the second Al site, Al(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Al(2)S4 tetrahedra, corners with four equivalent Al(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 water-like geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   6.253
_cell_length_c   14.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.958
_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  0.486  0.343  0.500  1.0
  Ba  Ba1  1  0.986  0.657  0.000  1.0
  Al  Al2  1  0.089  0.829  0.380  1.0
  Al  Al3  1  0.072  0.315  0.748  1.0
  Al  Al4  1  0.572  0.685  0.752  1.0
  Al  Al5  1  0.589  0.171  0.120  1.0
  Al  Al6  1  0.589  0.171  0.880  1.0
  Al  Al7  1  0.089  0.829  0.620  1.0
  Al  Al8  1  0.072  0.315  0.252  1.0
  Al  Al9  1  0.572  0.685  0.248  1.0
  S  S10  1  0.975  0.646  0.500  1.0
  S  S11  1  0.475  0.354  0.000  1.0
  S  S12  1  0.966  0.193  0.120  1.0
  S  S13  1  0.466  0.807  0.380  1.0
  S  S14  1  0.466  0.807  0.620  1.0
  S  S15  1  0.966  0.193  0.880  1.0
  S  S16  1  0.984  0.172  0.383  1.0
  S  S17  1  0.484  0.828  0.117  1.0
  S  S18  1  0.484  0.828  0.883  1.0
  S  S19  1  0.984  0.172  0.617  1.0
  S  S20  1  0.961  0.667  0.252  1.0
  S  S21  1  0.461  0.333  0.248  1.0
  S  S22  1  0.461  0.333  0.752  1.0
  S  S23  1  0.961  0.667  0.748  1.0
[/CIF]
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The material structure described by BaAl4S7 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 distorted BaS12 cuboctahedra that share corners with four equivalent Al(2)S4 tetrahedra, corners with six equivalent Al(1)S4 tetrahedra, edges with two equivalent Ba(1)S12 cuboctahedra, edges with four equivalent Al(1)S4 tetrahedra, edges with four equivalent Al(2)S4 tetrahedra, and faces with two equivalent Ba(1)S12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form AlS4 tetrahedra that share corners with three equivalent Ba(1)S12 cuboctahedra,  a cornercorner with one Al(1)S4 tetrahedra, corners with four equivalent Al(2)S4 tetrahedra, and edges with two equivalent Ba(1)S12 cuboctahedra. In the second Al site, Al(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with two equivalent Ba(1)S12 cuboctahedra, corners with two equivalent Al(2)S4 tetrahedra, corners with four equivalent Al(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 water-like geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second S site, S(2) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl4S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   6.253
_cell_length_c   14.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.958
_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  0.486  0.343  0.500  1.0
  Ba  Ba1  1  0.986  0.657  0.000  1.0
  Al  Al2  1  0.089  0.829  0.380  1.0
  Al  Al3  1  0.072  0.315  0.748  1.0
  Al  Al4  1  0.572  0.685  0.752  1.0
  Al  Al5  1  0.589  0.171  0.120  1.0
  Al  Al6  1  0.589  0.171  0.880  1.0
  Al  Al7  1  0.089  0.829  0.620  1.0
  Al  Al8  1  0.072  0.315  0.252  1.0
  Al  Al9  1  0.572  0.685  0.248  1.0
  S  S10  1  0.975  0.646  0.500  1.0
  S  S11  1  0.475  0.354  0.000  1.0
  S  S12  1  0.966  0.193  0.120  1.0
  S  S13  1  0.466  0.807  0.380  1.0
  S  S14  1  0.466  0.807  0.620  1.0
  S  S15  1  0.966  0.193  0.880  1.0
  S  S16  1  0.984  0.172  0.383  1.0
  S  S17  1  0.484  0.828  0.117  1.0
  S  S18  1  0.484  0.828  0.883  1.0
  S  S19  1  0.984  0.172  0.617  1.0
  S  S20  1  0.961  0.667  0.252  1.0
  S  S21  1  0.461  0.333  0.248  1.0
  S  S22  1  0.461  0.333  0.752  1.0
  S  S23  1  0.961  0.667  0.748  1.0
[/CIF]
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