The crystal structure described by Ba4AgGa5Se12 crystallizes in the tetragonal P-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Ag(1), two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Ag(1), two equivalent Se(1), two equivalent Se(3), two equivalent Se(4), and two equivalent Se(6) atoms. Ag(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Se(3), and two equivalent Se(4) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(5) atom to form corner-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form corner-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to four equivalent Se(5) atoms to form corner-sharing GaSe4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to four equivalent Se(6) atoms to form corner-sharing GaSe4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ga(1), and one Ga(3) atom. In the second Se site, Se(6) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ga(2), and one Ga(4) atom. In the third Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(2), one Ga(1), and one Ga(2) atom. In the fourth Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the fifth Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ag(1), and one Ga(1) atom. In the sixth Se site, Se(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ag(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Ga5AgSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.949
_cell_length_b   13.949
_cell_length_c   6.628
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1289.677
_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  0.526  0.213  0.956  1.0
  Ba  Ba1  1  0.026  0.287  0.539  1.0
  Ba  Ba2  1  0.474  0.787  0.956  1.0
  Ba  Ba3  1  0.974  0.713  0.539  1.0
  Ba  Ba4  1  0.787  0.526  0.044  1.0
  Ba  Ba5  1  0.713  0.026  0.461  1.0
  Ba  Ba6  1  0.213  0.474  0.044  1.0
  Ba  Ba7  1  0.287  0.974  0.461  1.0
  Ga  Ga8  1  0.743  0.362  0.554  1.0
  Ga  Ga9  1  0.243  0.138  0.949  1.0
  Ga  Ga10  1  0.257  0.638  0.554  1.0
  Ga  Ga11  1  0.757  0.862  0.949  1.0
  Ga  Ga12  1  0.638  0.743  0.446  1.0
  Ga  Ga13  1  0.862  0.243  0.051  1.0
  Ga  Ga14  1  0.362  0.257  0.446  1.0
  Ga  Ga15  1  0.138  0.757  0.051  1.0
  Ga  Ga16  1  0.500  0.500  0.500  1.0
  Ga  Ga17  1  0.000  0.000  0.000  1.0
  Ag  Ag18  1  0.000  0.500  0.791  1.0
  Ag  Ag19  1  0.500  0.000  0.209  1.0
  Se  Se20  1  0.807  0.215  0.707  1.0
  Se  Se21  1  0.307  0.285  0.792  1.0
  Se  Se22  1  0.193  0.785  0.707  1.0
  Se  Se23  1  0.693  0.715  0.792  1.0
  Se  Se24  1  0.785  0.807  0.293  1.0
  Se  Se25  1  0.715  0.307  0.208  1.0
  Se  Se26  1  0.215  0.193  0.293  1.0
  Se  Se27  1  0.285  0.693  0.208  1.0
  Se  Se28  1  0.853  0.496  0.536  1.0
  Se  Se29  1  0.352  0.003  0.958  1.0
  Se  Se30  1  0.147  0.504  0.536  1.0
  Se  Se31  1  0.648  0.997  0.958  1.0
  Se  Se32  1  0.504  0.853  0.464  1.0
  Se  Se33  1  0.997  0.352  0.042  1.0
  Se  Se34  1  0.496  0.147  0.464  1.0
  Se  Se35  1  0.003  0.648  0.042  1.0
  Se  Se36  1  0.604  0.416  0.740  1.0
  Se  Se37  1  0.105  0.083  0.760  1.0
  Se  Se38  1  0.396  0.584  0.740  1.0
  Se  Se39  1  0.895  0.917  0.760  1.0
  Se  Se40  1  0.584  0.604  0.260  1.0
  Se  Se41  1  0.917  0.105  0.240  1.0
  Se  Se42  1  0.416  0.396  0.260  1.0
  Se  Se43  1  0.083  0.895  0.240  1.0
[/CIF]
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The crystal structure described by Ba4AgGa5Se12 crystallizes in the tetragonal P-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Ag(1), two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Ag(1), two equivalent Se(1), two equivalent Se(3), two equivalent Se(4), and two equivalent Se(6) atoms. Ag(1) is bonded in a distorted body-centered cubic geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Se(3), and two equivalent Se(4) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(2), one Se(3), and one Se(5) atom to form corner-sharing GaSe4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form corner-sharing GaSe4 tetrahedra. In the third Ga site, Ga(3) is bonded to four equivalent Se(5) atoms to form corner-sharing GaSe4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to four equivalent Se(6) atoms to form corner-sharing GaSe4 tetrahedra. There are six inequivalent Se sites. In the first Se site, Se(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ga(1), and one Ga(3) atom. In the second Se site, Se(6) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ga(2), and one Ga(4) atom. In the third Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(2), one Ga(1), and one Ga(2) atom. In the fourth Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ga(1), and one Ga(2) atom. In the fifth Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ag(1), and one Ga(1) atom. In the sixth Se site, Se(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ag(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Ga5AgSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.949
_cell_length_b   13.949
_cell_length_c   6.628
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1289.677
_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  0.526  0.213  0.956  1.0
  Ba  Ba1  1  0.026  0.287  0.539  1.0
  Ba  Ba2  1  0.474  0.787  0.956  1.0
  Ba  Ba3  1  0.974  0.713  0.539  1.0
  Ba  Ba4  1  0.787  0.526  0.044  1.0
  Ba  Ba5  1  0.713  0.026  0.461  1.0
  Ba  Ba6  1  0.213  0.474  0.044  1.0
  Ba  Ba7  1  0.287  0.974  0.461  1.0
  Ga  Ga8  1  0.743  0.362  0.554  1.0
  Ga  Ga9  1  0.243  0.138  0.949  1.0
  Ga  Ga10  1  0.257  0.638  0.554  1.0
  Ga  Ga11  1  0.757  0.862  0.949  1.0
  Ga  Ga12  1  0.638  0.743  0.446  1.0
  Ga  Ga13  1  0.862  0.243  0.051  1.0
  Ga  Ga14  1  0.362  0.257  0.446  1.0
  Ga  Ga15  1  0.138  0.757  0.051  1.0
  Ga  Ga16  1  0.500  0.500  0.500  1.0
  Ga  Ga17  1  0.000  0.000  0.000  1.0
  Ag  Ag18  1  0.000  0.500  0.791  1.0
  Ag  Ag19  1  0.500  0.000  0.209  1.0
  Se  Se20  1  0.807  0.215  0.707  1.0
  Se  Se21  1  0.307  0.285  0.792  1.0
  Se  Se22  1  0.193  0.785  0.707  1.0
  Se  Se23  1  0.693  0.715  0.792  1.0
  Se  Se24  1  0.785  0.807  0.293  1.0
  Se  Se25  1  0.715  0.307  0.208  1.0
  Se  Se26  1  0.215  0.193  0.293  1.0
  Se  Se27  1  0.285  0.693  0.208  1.0
  Se  Se28  1  0.853  0.496  0.536  1.0
  Se  Se29  1  0.352  0.003  0.958  1.0
  Se  Se30  1  0.147  0.504  0.536  1.0
  Se  Se31  1  0.648  0.997  0.958  1.0
  Se  Se32  1  0.504  0.853  0.464  1.0
  Se  Se33  1  0.997  0.352  0.042  1.0
  Se  Se34  1  0.496  0.147  0.464  1.0
  Se  Se35  1  0.003  0.648  0.042  1.0
  Se  Se36  1  0.604  0.416  0.740  1.0
  Se  Se37  1  0.105  0.083  0.760  1.0
  Se  Se38  1  0.396  0.584  0.740  1.0
  Se  Se39  1  0.895  0.917  0.760  1.0
  Se  Se40  1  0.584  0.604  0.260  1.0
  Se  Se41  1  0.917  0.105  0.240  1.0
  Se  Se42  1  0.416  0.396  0.260  1.0
  Se  Se43  1  0.083  0.895  0.240  1.0
[/CIF]
.