The material described by BaGe2S5 crystallizes in the cubic Fd-3m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to six equivalent S(2) atoms. Ge(1) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing GeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to two equivalent Ge(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Ge(1) atom to form a mixture of edge and corner-sharing SBa3Ge tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.672
_cell_length_b   10.672
_cell_length_c   10.672
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   859.369
_cell_formula_units_Z   4
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  0.125  0.125  0.625  1.0
  Ba  Ba1  1  0.125  0.625  0.125  1.0
  Ba  Ba2  1  0.625  0.125  0.125  1.0
  Ba  Ba3  1  0.125  0.125  0.125  1.0
  Ge  Ge4  1  0.417  0.417  0.417  1.0
  Ge  Ge5  1  0.501  0.833  0.833  1.0
  Ge  Ge6  1  0.833  0.833  0.501  1.0
  Ge  Ge7  1  0.833  0.501  0.833  1.0
  Ge  Ge8  1  0.417  0.417  0.749  1.0
  Ge  Ge9  1  0.417  0.749  0.417  1.0
  Ge  Ge10  1  0.749  0.417  0.417  1.0
  Ge  Ge11  1  0.833  0.833  0.833  1.0
  S  S12  1  0.923  0.577  0.577  1.0
  S  S13  1  0.673  0.327  0.327  1.0
  S  S14  1  0.577  0.923  0.577  1.0
  S  S15  1  0.577  0.577  0.923  1.0
  S  S16  1  0.923  0.923  0.577  1.0
  S  S17  1  0.923  0.577  0.923  1.0
  S  S18  1  0.327  0.673  0.673  1.0
  S  S19  1  0.673  0.673  0.327  1.0
  S  S20  1  0.327  0.327  0.673  1.0
  S  S21  1  0.327  0.673  0.327  1.0
  S  S22  1  0.673  0.327  0.673  1.0
  S  S23  1  0.577  0.923  0.923  1.0
  S  S24  1  0.915  0.915  0.915  1.0
  S  S25  1  0.996  0.335  0.335  1.0
  S  S26  1  0.335  0.996  0.335  1.0
  S  S27  1  0.335  0.335  0.996  1.0
  S  S28  1  0.915  0.254  0.915  1.0
  S  S29  1  0.915  0.915  0.254  1.0
  S  S30  1  0.254  0.915  0.915  1.0
  S  S31  1  0.335  0.335  0.335  1.0
[/CIF]
.
The material described by BaGe2S5 crystallizes in the cubic Fd-3m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to six equivalent S(2) atoms. Ge(1) is bonded to one S(2) and three equivalent S(1) atoms to form corner-sharing GeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to two equivalent Ge(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Ge(1) atom to form a mixture of edge and corner-sharing SBa3Ge tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.672
_cell_length_b   10.672
_cell_length_c   10.672
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   859.369
_cell_formula_units_Z   4
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  0.125  0.125  0.625  1.0
  Ba  Ba1  1  0.125  0.625  0.125  1.0
  Ba  Ba2  1  0.625  0.125  0.125  1.0
  Ba  Ba3  1  0.125  0.125  0.125  1.0
  Ge  Ge4  1  0.417  0.417  0.417  1.0
  Ge  Ge5  1  0.501  0.833  0.833  1.0
  Ge  Ge6  1  0.833  0.833  0.501  1.0
  Ge  Ge7  1  0.833  0.501  0.833  1.0
  Ge  Ge8  1  0.417  0.417  0.749  1.0
  Ge  Ge9  1  0.417  0.749  0.417  1.0
  Ge  Ge10  1  0.749  0.417  0.417  1.0
  Ge  Ge11  1  0.833  0.833  0.833  1.0
  S  S12  1  0.923  0.577  0.577  1.0
  S  S13  1  0.673  0.327  0.327  1.0
  S  S14  1  0.577  0.923  0.577  1.0
  S  S15  1  0.577  0.577  0.923  1.0
  S  S16  1  0.923  0.923  0.577  1.0
  S  S17  1  0.923  0.577  0.923  1.0
  S  S18  1  0.327  0.673  0.673  1.0
  S  S19  1  0.673  0.673  0.327  1.0
  S  S20  1  0.327  0.327  0.673  1.0
  S  S21  1  0.327  0.673  0.327  1.0
  S  S22  1  0.673  0.327  0.673  1.0
  S  S23  1  0.577  0.923  0.923  1.0
  S  S24  1  0.915  0.915  0.915  1.0
  S  S25  1  0.996  0.335  0.335  1.0
  S  S26  1  0.335  0.996  0.335  1.0
  S  S27  1  0.335  0.335  0.996  1.0
  S  S28  1  0.915  0.254  0.915  1.0
  S  S29  1  0.915  0.915  0.254  1.0
  S  S30  1  0.254  0.915  0.915  1.0
  S  S31  1  0.335  0.335  0.335  1.0
[/CIF]
.