The material described by Ba2Sr5B4S13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one S(7), two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(5) atoms. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), one S(5), one S(7), two equivalent S(1), and two equivalent S(6) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one S(2), one S(4), one S(5), one S(7), two equivalent S(1), and two equivalent S(6) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a trigonal planar geometry to one S(3), one S(5), and one S(6) atom. In the second B site, B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(4) atom. There are seven inequivalent S sites. In the first S site, S(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Sr(2), two equivalent Sr(3), and one B(2) atom. In the second S site, S(7) is bonded in a distorted trigonal bipyramidal geometry to one Ba(1), two equivalent Sr(2), and two equivalent Sr(3) atoms. In the third S site, S(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Sr(2), two equivalent Sr(3), and one B(1) atom. In the fourth S site, S(5) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Sr(2), one Sr(3), and one B(2) atom. In the fifth S site, S(2) is bonded in a distorted single-bond geometry to one Ba(1), one Sr(3), two equivalent Sr(1), and one B(1) atom. In the sixth S site, S(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one B(2) atom. In the seventh S site, S(4) is bonded in a 5-coordinate geometry to one Ba(2), one Sr(1), one Sr(2), one Sr(3), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Sr5B4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.828
_cell_length_b   12.828
_cell_length_c   9.907
_cell_angle_alpha   89.935
_cell_angle_beta   89.935
_cell_angle_gamma   134.492
_symmetry_Int_Tables_number   1
_cell_volume   1163.062
_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  0.830  0.170  0.250  1.0
  Ba  Ba1  1  0.170  0.830  0.750  1.0
  Ba  Ba2  1  0.509  0.491  0.250  1.0
  Ba  Ba3  1  0.491  0.509  0.750  1.0
  Sr  Sr4  1  0.002  0.998  0.250  1.0
  Sr  Sr5  1  0.998  0.002  0.750  1.0
  Sr  Sr6  1  0.434  0.778  0.024  1.0
  Sr  Sr7  1  0.566  0.222  0.976  1.0
  Sr  Sr8  1  0.222  0.566  0.476  1.0
  Sr  Sr9  1  0.778  0.434  0.524  1.0
  Sr  Sr10  1  0.399  0.052  0.356  1.0
  Sr  Sr11  1  0.601  0.948  0.644  1.0
  Sr  Sr12  1  0.948  0.601  0.144  1.0
  Sr  Sr13  1  0.052  0.399  0.856  1.0
  B  B14  1  0.216  0.981  0.071  1.0
  B  B15  1  0.784  0.019  0.929  1.0
  B  B16  1  0.019  0.784  0.429  1.0
  B  B17  1  0.981  0.216  0.571  1.0
  B  B18  1  0.564  0.794  0.349  1.0
  B  B19  1  0.436  0.206  0.651  1.0
  B  B20  1  0.206  0.436  0.151  1.0
  B  B21  1  0.794  0.564  0.849  1.0
  S  S22  1  0.298  0.907  0.067  1.0
  S  S23  1  0.702  0.093  0.933  1.0
  S  S24  1  0.093  0.702  0.433  1.0
  S  S25  1  0.907  0.298  0.567  1.0
  S  S26  1  0.130  0.967  0.494  1.0
  S  S27  1  0.870  0.033  0.506  1.0
  S  S28  1  0.033  0.870  0.006  1.0
  S  S29  1  0.967  0.130  0.994  1.0
  S  S30  1  0.667  0.825  0.201  1.0
  S  S31  1  0.333  0.175  0.799  1.0
  S  S32  1  0.175  0.333  0.299  1.0
  S  S33  1  0.825  0.667  0.701  1.0
  S  S34  1  0.314  0.154  0.156  1.0
  S  S35  1  0.686  0.846  0.844  1.0
  S  S36  1  0.846  0.686  0.344  1.0
  S  S37  1  0.154  0.314  0.656  1.0
  S  S38  1  0.517  0.673  0.486  1.0
  S  S39  1  0.483  0.327  0.514  1.0
  S  S40  1  0.327  0.483  0.014  1.0
  S  S41  1  0.673  0.517  0.986  1.0
  S  S42  1  0.489  0.875  0.351  1.0
  S  S43  1  0.511  0.125  0.649  1.0
  S  S44  1  0.125  0.511  0.149  1.0
  S  S45  1  0.875  0.489  0.851  1.0
  S  S46  1  0.700  0.300  0.250  1.0
  S  S47  1  0.300  0.700  0.750  1.0
[/CIF]
.
The material described by Ba2Sr5B4S13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one S(7), two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(5) atoms. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one S(3), one S(4), one S(5), one S(7), two equivalent S(1), and two equivalent S(6) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one S(2), one S(4), one S(5), one S(7), two equivalent S(1), and two equivalent S(6) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a trigonal planar geometry to one S(3), one S(5), and one S(6) atom. In the second B site, B(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(4) atom. There are seven inequivalent S sites. In the first S site, S(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Sr(2), two equivalent Sr(3), and one B(2) atom. In the second S site, S(7) is bonded in a distorted trigonal bipyramidal geometry to one Ba(1), two equivalent Sr(2), and two equivalent Sr(3) atoms. In the third S site, S(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Sr(2), two equivalent Sr(3), and one B(1) atom. In the fourth S site, S(5) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Sr(2), one Sr(3), and one B(2) atom. In the fifth S site, S(2) is bonded in a distorted single-bond geometry to one Ba(1), one Sr(3), two equivalent Sr(1), and one B(1) atom. In the sixth S site, S(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one B(2) atom. In the seventh S site, S(4) is bonded in a 5-coordinate geometry to one Ba(2), one Sr(1), one Sr(2), one Sr(3), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Sr5B4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.828
_cell_length_b   12.828
_cell_length_c   9.907
_cell_angle_alpha   89.935
_cell_angle_beta   89.935
_cell_angle_gamma   134.492
_symmetry_Int_Tables_number   1
_cell_volume   1163.062
_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  0.830  0.170  0.250  1.0
  Ba  Ba1  1  0.170  0.830  0.750  1.0
  Ba  Ba2  1  0.509  0.491  0.250  1.0
  Ba  Ba3  1  0.491  0.509  0.750  1.0
  Sr  Sr4  1  0.002  0.998  0.250  1.0
  Sr  Sr5  1  0.998  0.002  0.750  1.0
  Sr  Sr6  1  0.434  0.778  0.024  1.0
  Sr  Sr7  1  0.566  0.222  0.976  1.0
  Sr  Sr8  1  0.222  0.566  0.476  1.0
  Sr  Sr9  1  0.778  0.434  0.524  1.0
  Sr  Sr10  1  0.399  0.052  0.356  1.0
  Sr  Sr11  1  0.601  0.948  0.644  1.0
  Sr  Sr12  1  0.948  0.601  0.144  1.0
  Sr  Sr13  1  0.052  0.399  0.856  1.0
  B  B14  1  0.216  0.981  0.071  1.0
  B  B15  1  0.784  0.019  0.929  1.0
  B  B16  1  0.019  0.784  0.429  1.0
  B  B17  1  0.981  0.216  0.571  1.0
  B  B18  1  0.564  0.794  0.349  1.0
  B  B19  1  0.436  0.206  0.651  1.0
  B  B20  1  0.206  0.436  0.151  1.0
  B  B21  1  0.794  0.564  0.849  1.0
  S  S22  1  0.298  0.907  0.067  1.0
  S  S23  1  0.702  0.093  0.933  1.0
  S  S24  1  0.093  0.702  0.433  1.0
  S  S25  1  0.907  0.298  0.567  1.0
  S  S26  1  0.130  0.967  0.494  1.0
  S  S27  1  0.870  0.033  0.506  1.0
  S  S28  1  0.033  0.870  0.006  1.0
  S  S29  1  0.967  0.130  0.994  1.0
  S  S30  1  0.667  0.825  0.201  1.0
  S  S31  1  0.333  0.175  0.799  1.0
  S  S32  1  0.175  0.333  0.299  1.0
  S  S33  1  0.825  0.667  0.701  1.0
  S  S34  1  0.314  0.154  0.156  1.0
  S  S35  1  0.686  0.846  0.844  1.0
  S  S36  1  0.846  0.686  0.344  1.0
  S  S37  1  0.154  0.314  0.656  1.0
  S  S38  1  0.517  0.673  0.486  1.0
  S  S39  1  0.483  0.327  0.514  1.0
  S  S40  1  0.327  0.483  0.014  1.0
  S  S41  1  0.673  0.517  0.986  1.0
  S  S42  1  0.489  0.875  0.351  1.0
  S  S43  1  0.511  0.125  0.649  1.0
  S  S44  1  0.125  0.511  0.149  1.0
  S  S45  1  0.875  0.489  0.851  1.0
  S  S46  1  0.700  0.300  0.250  1.0
  S  S47  1  0.300  0.700  0.750  1.0
[/CIF]
.