The crystal structure described by BaGeS3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(1), two equivalent S(4), two equivalent S(5), and three equivalent S(6) atoms to form distorted BaS8 hexagonal bipyramids that share corners with two equivalent Ba(1)S8 hexagonal bipyramids, corners with four equivalent Ba(2)S8 hexagonal bipyramids,  a cornercorner with one Ge(1)S4 tetrahedra, corners with three equivalent Ge(2)S4 tetrahedra, edges with four equivalent Ba(1)S8 hexagonal bipyramids, and edges with three equivalent Ge(2)S4 tetrahedra. In the second Ba site, Ba(2) is bonded to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted BaS8 hexagonal bipyramids that share corners with two equivalent Ba(2)S8 hexagonal bipyramids, corners with four equivalent Ba(1)S8 hexagonal bipyramids,  a cornercorner with one Ge(2)S4 tetrahedra, corners with three equivalent Ge(1)S4 tetrahedra, edges with four equivalent Ba(2)S8 hexagonal bipyramids, and edges with three equivalent Ge(1)S4 tetrahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form GeS4 tetrahedra that share  a cornercorner with one Ba(1)S8 hexagonal bipyramid, corners with three equivalent Ba(2)S8 hexagonal bipyramids, corners with two equivalent Ge(1)S4 tetrahedra, and edges with three equivalent Ba(2)S8 hexagonal bipyramids. In the second Ge site, Ge(2) is bonded to one S(4), one S(6), and two equivalent S(5) atoms to form GeS4 tetrahedra that share  a cornercorner with one Ba(2)S8 hexagonal bipyramid, corners with three equivalent Ba(1)S8 hexagonal bipyramids, corners with two equivalent Ge(2)S4 tetrahedra, and edges with three equivalent Ba(1)S8 hexagonal bipyramids. There are six inequivalent S sites. In the first S site, S(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ge(2) atoms. In the second S site, S(6) is bonded to three equivalent Ba(1) and one Ge(2) atom to form a mixture of distorted corner and edge-sharing SBa3Ge trigonal pyramids. In the third S site, S(1) is bonded to one Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SBa3Ge tetrahedra. In the fourth S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Ge(1) atoms. In the fifth S site, S(3) is bonded to three equivalent Ba(2) and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SBa3Ge trigonal pyramids. In the sixth S site, S(4) is bonded to one Ba(2), two equivalent Ba(1), and one Ge(2) atom to form a mixture of distorted corner and edge-sharing SBa3Ge tetrahedra. is represented by the CIF card [CIF]
data_BaGeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   13.490
_cell_length_c   15.556
_cell_angle_alpha   64.574
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1100.003
_cell_formula_units_Z   8
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  0.741  0.394  0.136  1.0
  Ba  Ba1  1  0.241  0.106  0.864  1.0
  Ba  Ba2  1  0.259  0.606  0.864  1.0
  Ba  Ba3  1  0.759  0.894  0.136  1.0
  Ba  Ba4  1  0.247  0.030  0.364  1.0
  Ba  Ba5  1  0.747  0.470  0.636  1.0
  Ba  Ba6  1  0.753  0.970  0.636  1.0
  Ba  Ba7  1  0.253  0.530  0.364  1.0
  Ge  Ge8  1  0.841  0.266  0.426  1.0
  Ge  Ge9  1  0.341  0.234  0.574  1.0
  Ge  Ge10  1  0.159  0.734  0.574  1.0
  Ge  Ge11  1  0.659  0.766  0.426  1.0
  Ge  Ge12  1  0.156  0.193  0.075  1.0
  Ge  Ge13  1  0.656  0.307  0.925  1.0
  Ge  Ge14  1  0.844  0.807  0.925  1.0
  Ge  Ge15  1  0.344  0.693  0.075  1.0
  S  S16  1  0.757  0.431  0.323  1.0
  S  S17  1  0.257  0.069  0.677  1.0
  S  S18  1  0.243  0.569  0.677  1.0
  S  S19  1  0.743  0.931  0.323  1.0
  S  S20  1  0.235  0.261  0.426  1.0
  S  S21  1  0.735  0.239  0.574  1.0
  S  S22  1  0.765  0.739  0.574  1.0
  S  S23  1  0.265  0.761  0.426  1.0
  S  S24  1  0.750  0.124  0.401  1.0
  S  S25  1  0.250  0.376  0.599  1.0
  S  S26  1  0.250  0.876  0.599  1.0
  S  S27  1  0.750  0.624  0.401  1.0
  S  S28  1  0.238  0.255  0.178  1.0
  S  S29  1  0.738  0.245  0.822  1.0
  S  S30  1  0.762  0.745  0.822  1.0
  S  S31  1  0.262  0.755  0.178  1.0
  S  S32  1  0.762  0.187  0.074  1.0
  S  S33  1  0.262  0.313  0.926  1.0
  S  S34  1  0.238  0.813  0.926  1.0
  S  S35  1  0.738  0.687  0.074  1.0
  S  S36  1  0.249  0.026  0.100  1.0
  S  S37  1  0.749  0.474  0.900  1.0
  S  S38  1  0.751  0.974  0.900  1.0
  S  S39  1  0.251  0.526  0.100  1.0
[/CIF]
.
The crystal structure described by BaGeS3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(1), two equivalent S(4), two equivalent S(5), and three equivalent S(6) atoms to form distorted BaS8 hexagonal bipyramids that share corners with two equivalent Ba(1)S8 hexagonal bipyramids, corners with four equivalent Ba(2)S8 hexagonal bipyramids,  a cornercorner with one Ge(1)S4 tetrahedra, corners with three equivalent Ge(2)S4 tetrahedra, edges with four equivalent Ba(1)S8 hexagonal bipyramids, and edges with three equivalent Ge(2)S4 tetrahedra. In the second Ba site, Ba(2) is bonded to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms to form distorted BaS8 hexagonal bipyramids that share corners with two equivalent Ba(2)S8 hexagonal bipyramids, corners with four equivalent Ba(1)S8 hexagonal bipyramids,  a cornercorner with one Ge(2)S4 tetrahedra, corners with three equivalent Ge(1)S4 tetrahedra, edges with four equivalent Ba(2)S8 hexagonal bipyramids, and edges with three equivalent Ge(1)S4 tetrahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form GeS4 tetrahedra that share  a cornercorner with one Ba(1)S8 hexagonal bipyramid, corners with three equivalent Ba(2)S8 hexagonal bipyramids, corners with two equivalent Ge(1)S4 tetrahedra, and edges with three equivalent Ba(2)S8 hexagonal bipyramids. In the second Ge site, Ge(2) is bonded to one S(4), one S(6), and two equivalent S(5) atoms to form GeS4 tetrahedra that share  a cornercorner with one Ba(2)S8 hexagonal bipyramid, corners with three equivalent Ba(1)S8 hexagonal bipyramids, corners with two equivalent Ge(2)S4 tetrahedra, and edges with three equivalent Ba(1)S8 hexagonal bipyramids. There are six inequivalent S sites. In the first S site, S(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ge(2) atoms. In the second S site, S(6) is bonded to three equivalent Ba(1) and one Ge(2) atom to form a mixture of distorted corner and edge-sharing SBa3Ge trigonal pyramids. In the third S site, S(1) is bonded to one Ba(1), two equivalent Ba(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SBa3Ge tetrahedra. In the fourth S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ba(2) and two equivalent Ge(1) atoms. In the fifth S site, S(3) is bonded to three equivalent Ba(2) and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SBa3Ge trigonal pyramids. In the sixth S site, S(4) is bonded to one Ba(2), two equivalent Ba(1), and one Ge(2) atom to form a mixture of distorted corner and edge-sharing SBa3Ge tetrahedra. is represented by the CIF card [CIF]
data_BaGeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   13.490
_cell_length_c   15.556
_cell_angle_alpha   64.574
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1100.003
_cell_formula_units_Z   8
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  0.741  0.394  0.136  1.0
  Ba  Ba1  1  0.241  0.106  0.864  1.0
  Ba  Ba2  1  0.259  0.606  0.864  1.0
  Ba  Ba3  1  0.759  0.894  0.136  1.0
  Ba  Ba4  1  0.247  0.030  0.364  1.0
  Ba  Ba5  1  0.747  0.470  0.636  1.0
  Ba  Ba6  1  0.753  0.970  0.636  1.0
  Ba  Ba7  1  0.253  0.530  0.364  1.0
  Ge  Ge8  1  0.841  0.266  0.426  1.0
  Ge  Ge9  1  0.341  0.234  0.574  1.0
  Ge  Ge10  1  0.159  0.734  0.574  1.0
  Ge  Ge11  1  0.659  0.766  0.426  1.0
  Ge  Ge12  1  0.156  0.193  0.075  1.0
  Ge  Ge13  1  0.656  0.307  0.925  1.0
  Ge  Ge14  1  0.844  0.807  0.925  1.0
  Ge  Ge15  1  0.344  0.693  0.075  1.0
  S  S16  1  0.757  0.431  0.323  1.0
  S  S17  1  0.257  0.069  0.677  1.0
  S  S18  1  0.243  0.569  0.677  1.0
  S  S19  1  0.743  0.931  0.323  1.0
  S  S20  1  0.235  0.261  0.426  1.0
  S  S21  1  0.735  0.239  0.574  1.0
  S  S22  1  0.765  0.739  0.574  1.0
  S  S23  1  0.265  0.761  0.426  1.0
  S  S24  1  0.750  0.124  0.401  1.0
  S  S25  1  0.250  0.376  0.599  1.0
  S  S26  1  0.250  0.876  0.599  1.0
  S  S27  1  0.750  0.624  0.401  1.0
  S  S28  1  0.238  0.255  0.178  1.0
  S  S29  1  0.738  0.245  0.822  1.0
  S  S30  1  0.762  0.745  0.822  1.0
  S  S31  1  0.262  0.755  0.178  1.0
  S  S32  1  0.762  0.187  0.074  1.0
  S  S33  1  0.262  0.313  0.926  1.0
  S  S34  1  0.238  0.813  0.926  1.0
  S  S35  1  0.738  0.687  0.074  1.0
  S  S36  1  0.249  0.026  0.100  1.0
  S  S37  1  0.749  0.474  0.900  1.0
  S  S38  1  0.751  0.974  0.900  1.0
  S  S39  1  0.251  0.526  0.100  1.0
[/CIF]
.