The material structure described by Ba2ZnGe2S6O crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded in a 8-coordinate geometry to three equivalent S(2), four equivalent S(1), and one O(1) atom. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Ge(1)S3O tetrahedra. Ge(1) is bonded to one S(2), two equivalent S(1), and one O(1) atom to form distorted GeS3O tetrahedra that share  a cornercorner with one Ge(1)S3O tetrahedra and corners with two equivalent Zn(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Zn(1), and one Ge(1) atom to form distorted SBa2ZnGe trigonal pyramids that share corners with five equivalent S(2)Ba3Ge tetrahedra, corners with eight equivalent S(1)Ba2ZnGe trigonal pyramids,  an edgeedge with one S(2)Ba3Ge tetrahedra, and  an edgeedge with one S(1)Ba2ZnGe trigonal pyramid. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Ge(1) atom to form distorted SBa3Ge tetrahedra that share corners with four equivalent S(2)Ba3Ge tetrahedra, corners with ten equivalent S(1)Ba2ZnGe trigonal pyramids,  an edgeedge with one S(2)Ba3Ge tetrahedra, and edges with two equivalent S(1)Ba2ZnGe trigonal pyramids. O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ge(1) atoms. is represented by the CIF card [CIF]
data_Ba2ZnGe2S6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.746
_cell_length_b   9.746
_cell_length_c   6.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.075
_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  0.839  0.661  0.501  1.0
  Ba  Ba1  1  0.339  0.839  0.499  1.0
  Ba  Ba2  1  0.661  0.161  0.499  1.0
  Ba  Ba3  1  0.161  0.339  0.501  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.000  1.0
  Ge  Ge6  1  0.625  0.875  0.935  1.0
  Ge  Ge7  1  0.375  0.125  0.935  1.0
  Ge  Ge8  1  0.125  0.625  0.065  1.0
  Ge  Ge9  1  0.875  0.375  0.065  1.0
  S  S10  1  0.938  0.180  0.225  1.0
  S  S11  1  0.062  0.820  0.225  1.0
  S  S12  1  0.180  0.062  0.775  1.0
  S  S13  1  0.820  0.938  0.775  1.0
  S  S14  1  0.680  0.438  0.225  1.0
  S  S15  1  0.562  0.680  0.775  1.0
  S  S16  1  0.438  0.320  0.775  1.0
  S  S17  1  0.320  0.562  0.225  1.0
  S  S18  1  0.366  0.134  0.266  1.0
  S  S19  1  0.866  0.366  0.734  1.0
  S  S20  1  0.134  0.634  0.734  1.0
  S  S21  1  0.634  0.866  0.266  1.0
  O  O22  1  0.500  0.000  0.823  1.0
  O  O23  1  0.000  0.500  0.177  1.0
[/CIF]
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The material structure described by Ba2ZnGe2S6O crystallizes in the tetragonal P-42_1m space group. Ba(1) is bonded in a 8-coordinate geometry to three equivalent S(2), four equivalent S(1), and one O(1) atom. Zn(1) is bonded to four equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with four equivalent Ge(1)S3O tetrahedra. Ge(1) is bonded to one S(2), two equivalent S(1), and one O(1) atom to form distorted GeS3O tetrahedra that share  a cornercorner with one Ge(1)S3O tetrahedra and corners with two equivalent Zn(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Zn(1), and one Ge(1) atom to form distorted SBa2ZnGe trigonal pyramids that share corners with five equivalent S(2)Ba3Ge tetrahedra, corners with eight equivalent S(1)Ba2ZnGe trigonal pyramids,  an edgeedge with one S(2)Ba3Ge tetrahedra, and  an edgeedge with one S(1)Ba2ZnGe trigonal pyramid. In the second S site, S(2) is bonded to three equivalent Ba(1) and one Ge(1) atom to form distorted SBa3Ge tetrahedra that share corners with four equivalent S(2)Ba3Ge tetrahedra, corners with ten equivalent S(1)Ba2ZnGe trigonal pyramids,  an edgeedge with one S(2)Ba3Ge tetrahedra, and edges with two equivalent S(1)Ba2ZnGe trigonal pyramids. O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ge(1) atoms. is represented by the CIF card [CIF]
data_Ba2ZnGe2S6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.746
_cell_length_b   9.746
_cell_length_c   6.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.075
_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  0.839  0.661  0.501  1.0
  Ba  Ba1  1  0.339  0.839  0.499  1.0
  Ba  Ba2  1  0.661  0.161  0.499  1.0
  Ba  Ba3  1  0.161  0.339  0.501  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.000  1.0
  Ge  Ge6  1  0.625  0.875  0.935  1.0
  Ge  Ge7  1  0.375  0.125  0.935  1.0
  Ge  Ge8  1  0.125  0.625  0.065  1.0
  Ge  Ge9  1  0.875  0.375  0.065  1.0
  S  S10  1  0.938  0.180  0.225  1.0
  S  S11  1  0.062  0.820  0.225  1.0
  S  S12  1  0.180  0.062  0.775  1.0
  S  S13  1  0.820  0.938  0.775  1.0
  S  S14  1  0.680  0.438  0.225  1.0
  S  S15  1  0.562  0.680  0.775  1.0
  S  S16  1  0.438  0.320  0.775  1.0
  S  S17  1  0.320  0.562  0.225  1.0
  S  S18  1  0.366  0.134  0.266  1.0
  S  S19  1  0.866  0.366  0.734  1.0
  S  S20  1  0.134  0.634  0.734  1.0
  S  S21  1  0.634  0.866  0.266  1.0
  O  O22  1  0.500  0.000  0.823  1.0
  O  O23  1  0.000  0.500  0.177  1.0
[/CIF]
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