The material structure described by Ba12FeSi3S20 crystallizes in the monoclinic Pm space group. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(12), one S(13), one S(14), one S(16), one S(4), one S(5), one S(7), and one S(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(13), one S(14), one S(2), one S(3), one S(6), and one S(8) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(15), one S(16), one S(2), one S(3), one S(5), and one S(7) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one S(1), one S(12), one S(15), one S(16), one S(4), one S(6), one S(8), and one S(9) atom. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(6), one S(9), two equivalent S(13), and two equivalent S(15) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(2), one S(5), two equivalent S(14), and two equivalent S(16) atoms. In the seventh Ba site, Ba(7) is bonded in a 8-coordinate geometry to one S(11), one S(3), one S(4), one S(8), two equivalent S(13), and two equivalent S(15) atoms. In the eighth Ba site, Ba(8) is bonded in a 8-coordinate geometry to one S(12), one S(3), one S(4), one S(7), two equivalent S(14), and two equivalent S(16) atoms. Fe(1) is bonded in a tetrahedral geometry to one S(5), one S(9), and two equivalent S(16) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(10), one S(6), and two equivalent S(15) atoms. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(11), one S(7), and two equivalent S(14) atoms. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one S(12), one S(8), and two equivalent S(13) atoms. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded to one Ba(5), one Ba(6), two equivalent Ba(1), and two equivalent Ba(4) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the second S site, S(2) is bonded to one Ba(5), one Ba(6), two equivalent Ba(2), and two equivalent Ba(3) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. In the third S site, S(3) is bonded to one Ba(7), one Ba(8), two equivalent Ba(2), and two equivalent Ba(3) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the fourth S site, S(4) is bonded to one Ba(7), one Ba(8), two equivalent Ba(1), and two equivalent Ba(4) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Ba(6), two equivalent Ba(1), two equivalent Ba(3), and one Fe(1) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Ba(5), two equivalent Ba(2), two equivalent Ba(4), and one Si(1) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Ba(8), two equivalent Ba(1), two equivalent Ba(3), and one Si(2) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ba(7), two equivalent Ba(2), two equivalent Ba(4), and one Si(3) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Ba(5), two equivalent Ba(1), two equivalent Ba(4), and one Fe(1) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Ba(6), two equivalent Ba(2), two equivalent Ba(3), and one Si(1) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Ba(7), two equivalent Ba(2), two equivalent Ba(3), and one Si(2) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Ba(8), two equivalent Ba(1), two equivalent Ba(4), and one Si(3) atom. In the thirteenth S site, S(13) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(5), one Ba(7), and one Si(3) atom. In the fourteenth S site, S(14) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(6), one Ba(8), and one Si(2) atom. In the fifteenth S site, S(15) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), one Ba(5), one Ba(7), and one Si(1) atom. In the sixteenth S site, S(16) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(6), one Ba(8), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba12FeSi3S20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.569
_cell_length_b   8.639
_cell_length_c   12.125
_cell_angle_alpha   89.404
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1002.292
_cell_formula_units_Z   1
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  0.270  0.422  0.319  1.0
  Ba  Ba1  1  0.727  0.080  0.820  1.0
  Ba  Ba2  1  0.769  0.586  0.678  1.0
  Ba  Ba3  1  0.229  0.916  0.184  1.0
  Ba  Ba4  1  0.231  0.586  0.678  1.0
  Ba  Ba5  1  0.771  0.916  0.184  1.0
  Ba  Ba6  1  0.730  0.422  0.319  1.0
  Ba  Ba7  1  0.273  0.080  0.820  1.0
  Ba  Ba8  1  0.000  0.393  0.018  1.0
  Ba  Ba9  1  0.000  0.100  0.515  1.0
  Ba  Ba10  1  0.500  0.610  0.981  1.0
  Ba  Ba11  1  0.500  0.896  0.484  1.0
  Fe  Fe12  1  0.000  0.687  0.401  1.0
  Si  Si13  1  0.000  0.812  0.900  1.0
  Si  Si14  1  0.500  0.311  0.600  1.0
  Si  Si15  1  0.500  0.190  0.100  1.0
  S  S16  1  0.000  0.177  0.266  1.0
  S  S17  1  0.000  0.328  0.761  1.0
  S  S18  1  0.500  0.824  0.736  1.0
  S  S19  1  0.500  0.676  0.233  1.0
  S  S20  1  0.000  0.476  0.499  1.0
  S  S21  1  0.000  0.018  0.993  1.0
  S  S22  1  0.500  0.518  0.506  1.0
  S  S23  1  0.500  0.984  0.008  1.0
  S  S24  1  0.000  0.632  0.223  1.0
  S  S25  1  0.000  0.859  0.726  1.0
  S  S26  1  0.500  0.357  0.774  1.0
  S  S27  1  0.500  0.144  0.273  1.0
  S  S28  1  0.685  0.312  0.059  1.0
  S  S29  1  0.314  0.190  0.561  1.0
  S  S30  1  0.185  0.690  0.939  1.0
  S  S31  1  0.806  0.808  0.442  1.0
  S  S32  1  0.815  0.690  0.939  1.0
  S  S33  1  0.194  0.808  0.442  1.0
  S  S34  1  0.315  0.312  0.059  1.0
  S  S35  1  0.686  0.190  0.561  1.0
[/CIF]
.
The material structure described by Ba12FeSi3S20 crystallizes in the monoclinic Pm space group. There are eight inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one S(1), one S(12), one S(13), one S(14), one S(16), one S(4), one S(5), one S(7), and one S(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(13), one S(14), one S(2), one S(3), one S(6), and one S(8) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one S(10), one S(11), one S(15), one S(16), one S(2), one S(3), one S(5), and one S(7) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one S(1), one S(12), one S(15), one S(16), one S(4), one S(6), one S(8), and one S(9) atom. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(6), one S(9), two equivalent S(13), and two equivalent S(15) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one S(1), one S(10), one S(2), one S(5), two equivalent S(14), and two equivalent S(16) atoms. In the seventh Ba site, Ba(7) is bonded in a 8-coordinate geometry to one S(11), one S(3), one S(4), one S(8), two equivalent S(13), and two equivalent S(15) atoms. In the eighth Ba site, Ba(8) is bonded in a 8-coordinate geometry to one S(12), one S(3), one S(4), one S(7), two equivalent S(14), and two equivalent S(16) atoms. Fe(1) is bonded in a tetrahedral geometry to one S(5), one S(9), and two equivalent S(16) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(10), one S(6), and two equivalent S(15) atoms. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(11), one S(7), and two equivalent S(14) atoms. In the third Si site, Si(3) is bonded in a tetrahedral geometry to one S(12), one S(8), and two equivalent S(13) atoms. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded to one Ba(5), one Ba(6), two equivalent Ba(1), and two equivalent Ba(4) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the second S site, S(2) is bonded to one Ba(5), one Ba(6), two equivalent Ba(2), and two equivalent Ba(3) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 31-46°. In the third S site, S(3) is bonded to one Ba(7), one Ba(8), two equivalent Ba(2), and two equivalent Ba(3) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. In the fourth S site, S(4) is bonded to one Ba(7), one Ba(8), two equivalent Ba(1), and two equivalent Ba(4) atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Ba(6), two equivalent Ba(1), two equivalent Ba(3), and one Fe(1) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Ba(5), two equivalent Ba(2), two equivalent Ba(4), and one Si(1) atom. In the seventh S site, S(7) is bonded in a distorted single-bond geometry to one Ba(8), two equivalent Ba(1), two equivalent Ba(3), and one Si(2) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Ba(7), two equivalent Ba(2), two equivalent Ba(4), and one Si(3) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Ba(5), two equivalent Ba(1), two equivalent Ba(4), and one Fe(1) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Ba(6), two equivalent Ba(2), two equivalent Ba(3), and one Si(1) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Ba(7), two equivalent Ba(2), two equivalent Ba(3), and one Si(2) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Ba(8), two equivalent Ba(1), two equivalent Ba(4), and one Si(3) atom. In the thirteenth S site, S(13) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(5), one Ba(7), and one Si(3) atom. In the fourteenth S site, S(14) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(6), one Ba(8), and one Si(2) atom. In the fifteenth S site, S(15) is bonded in a 1-coordinate geometry to one Ba(3), one Ba(4), one Ba(5), one Ba(7), and one Si(1) atom. In the sixteenth S site, S(16) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(6), one Ba(8), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba12FeSi3S20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.569
_cell_length_b   8.639
_cell_length_c   12.125
_cell_angle_alpha   89.404
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1002.292
_cell_formula_units_Z   1
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  0.270  0.422  0.319  1.0
  Ba  Ba1  1  0.727  0.080  0.820  1.0
  Ba  Ba2  1  0.769  0.586  0.678  1.0
  Ba  Ba3  1  0.229  0.916  0.184  1.0
  Ba  Ba4  1  0.231  0.586  0.678  1.0
  Ba  Ba5  1  0.771  0.916  0.184  1.0
  Ba  Ba6  1  0.730  0.422  0.319  1.0
  Ba  Ba7  1  0.273  0.080  0.820  1.0
  Ba  Ba8  1  0.000  0.393  0.018  1.0
  Ba  Ba9  1  0.000  0.100  0.515  1.0
  Ba  Ba10  1  0.500  0.610  0.981  1.0
  Ba  Ba11  1  0.500  0.896  0.484  1.0
  Fe  Fe12  1  0.000  0.687  0.401  1.0
  Si  Si13  1  0.000  0.812  0.900  1.0
  Si  Si14  1  0.500  0.311  0.600  1.0
  Si  Si15  1  0.500  0.190  0.100  1.0
  S  S16  1  0.000  0.177  0.266  1.0
  S  S17  1  0.000  0.328  0.761  1.0
  S  S18  1  0.500  0.824  0.736  1.0
  S  S19  1  0.500  0.676  0.233  1.0
  S  S20  1  0.000  0.476  0.499  1.0
  S  S21  1  0.000  0.018  0.993  1.0
  S  S22  1  0.500  0.518  0.506  1.0
  S  S23  1  0.500  0.984  0.008  1.0
  S  S24  1  0.000  0.632  0.223  1.0
  S  S25  1  0.000  0.859  0.726  1.0
  S  S26  1  0.500  0.357  0.774  1.0
  S  S27  1  0.500  0.144  0.273  1.0
  S  S28  1  0.685  0.312  0.059  1.0
  S  S29  1  0.314  0.190  0.561  1.0
  S  S30  1  0.185  0.690  0.939  1.0
  S  S31  1  0.806  0.808  0.442  1.0
  S  S32  1  0.815  0.690  0.939  1.0
  S  S33  1  0.194  0.808  0.442  1.0
  S  S34  1  0.315  0.312  0.059  1.0
  S  S35  1  0.686  0.190  0.561  1.0
[/CIF]
.