The material structure described by Ba7B4Se13 crystallizes in the monoclinic C2/c space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(5), one Se(6), two equivalent Se(1), and two equivalent Se(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(6), one Se(7), two equivalent Se(1), and two equivalent Se(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(2), two equivalent Se(1), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(6) atoms. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(7) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one Se(3), one Se(4), and one Se(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one Se(1), one Se(5), and one Se(6) atom. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(2) atom. In the second Se site, Se(2) is bonded in a distorted trigonal bipyramidal geometry to one Ba(3), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), and one B(1) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and one B(2) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(4), and one B(2) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba7B4Se13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.746
_cell_length_b   13.746
_cell_length_c   10.632
_cell_angle_alpha   89.984
_cell_angle_beta   89.984
_cell_angle_gamma   134.485
_symmetry_Int_Tables_number   1
_cell_volume   1433.274
_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  0.065  0.721  0.528  1.0
  Ba  Ba1  1  0.279  0.935  0.972  1.0
  Ba  Ba2  1  0.452  0.105  0.357  1.0
  Ba  Ba3  1  0.333  0.667  0.250  1.0
  Ba  Ba4  1  0.667  0.333  0.750  1.0
  Ba  Ba5  1  0.548  0.895  0.643  1.0
  Ba  Ba6  1  0.995  0.005  0.750  1.0
  Ba  Ba7  1  0.935  0.279  0.472  1.0
  Ba  Ba8  1  0.895  0.548  0.143  1.0
  Ba  Ba9  1  0.005  0.995  0.250  1.0
  Ba  Ba10  1  0.105  0.452  0.857  1.0
  Ba  Ba11  1  0.503  0.497  0.250  1.0
  Ba  Ba12  1  0.497  0.503  0.750  1.0
  Ba  Ba13  1  0.721  0.065  0.028  1.0
  B  B14  1  0.517  0.284  0.069  1.0
  B  B15  1  0.067  0.291  0.149  1.0
  B  B16  1  0.483  0.716  0.931  1.0
  B  B17  1  0.933  0.709  0.851  1.0
  B  B18  1  0.284  0.517  0.569  1.0
  B  B19  1  0.291  0.067  0.649  1.0
  B  B20  1  0.716  0.483  0.431  1.0
  B  B21  1  0.709  0.933  0.351  1.0
  Se  Se22  1  0.377  0.995  0.653  1.0
  Se  Se23  1  0.206  0.794  0.250  1.0
  Se  Se24  1  0.341  0.183  0.150  1.0
  Se  Se25  1  0.598  0.208  0.063  1.0
  Se  Se26  1  0.208  0.598  0.563  1.0
  Se  Se27  1  0.659  0.817  0.850  1.0
  Se  Se28  1  0.817  0.659  0.350  1.0
  Se  Se29  1  0.321  0.168  0.798  1.0
  Se  Se30  1  0.794  0.206  0.750  1.0
  Se  Se31  1  0.828  0.978  0.489  1.0
  Se  Se32  1  0.467  0.629  0.500  1.0
  Se  Se33  1  0.978  0.828  0.989  1.0
  Se  Se34  1  0.022  0.172  0.011  1.0
  Se  Se35  1  0.629  0.467  1.000  1.0
  Se  Se36  1  0.832  0.679  0.702  1.0
  Se  Se37  1  0.679  0.832  0.202  1.0
  Se  Se38  1  0.005  0.623  0.847  1.0
  Se  Se39  1  0.402  0.792  0.937  1.0
  Se  Se40  1  0.533  0.371  0.500  1.0
  Se  Se41  1  0.995  0.377  0.153  1.0
  Se  Se42  1  0.168  0.321  0.298  1.0
  Se  Se43  1  0.623  0.005  0.347  1.0
  Se  Se44  1  0.371  0.533  0.000  1.0
  Se  Se45  1  0.172  0.022  0.511  1.0
  Se  Se46  1  0.183  0.341  0.650  1.0
  Se  Se47  1  0.792  0.402  0.437  1.0
[/CIF]
.
The material structure described by Ba7B4Se13 crystallizes in the monoclinic C2/c space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(5), one Se(6), two equivalent Se(1), and two equivalent Se(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), one Se(6), one Se(7), two equivalent Se(1), and two equivalent Se(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one Se(2), two equivalent Se(1), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(7) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(6) atoms. In the fifth Ba site, Ba(5) is bonded in a 8-coordinate geometry to two equivalent Se(3), two equivalent Se(5), and four equivalent Se(7) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one Se(3), one Se(4), and one Se(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one Se(1), one Se(5), and one Se(6) atom. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(2) atom. In the second Se site, Se(2) is bonded in a distorted trigonal bipyramidal geometry to one Ba(3), two equivalent Ba(1), and two equivalent Ba(2) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), one Ba(5), and one B(1) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one B(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), one Ba(4), one Ba(5), and one B(2) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(4), and one B(2) atom. In the seventh Se site, Se(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba7B4Se13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.746
_cell_length_b   13.746
_cell_length_c   10.632
_cell_angle_alpha   89.984
_cell_angle_beta   89.984
_cell_angle_gamma   134.485
_symmetry_Int_Tables_number   1
_cell_volume   1433.274
_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  0.065  0.721  0.528  1.0
  Ba  Ba1  1  0.279  0.935  0.972  1.0
  Ba  Ba2  1  0.452  0.105  0.357  1.0
  Ba  Ba3  1  0.333  0.667  0.250  1.0
  Ba  Ba4  1  0.667  0.333  0.750  1.0
  Ba  Ba5  1  0.548  0.895  0.643  1.0
  Ba  Ba6  1  0.995  0.005  0.750  1.0
  Ba  Ba7  1  0.935  0.279  0.472  1.0
  Ba  Ba8  1  0.895  0.548  0.143  1.0
  Ba  Ba9  1  0.005  0.995  0.250  1.0
  Ba  Ba10  1  0.105  0.452  0.857  1.0
  Ba  Ba11  1  0.503  0.497  0.250  1.0
  Ba  Ba12  1  0.497  0.503  0.750  1.0
  Ba  Ba13  1  0.721  0.065  0.028  1.0
  B  B14  1  0.517  0.284  0.069  1.0
  B  B15  1  0.067  0.291  0.149  1.0
  B  B16  1  0.483  0.716  0.931  1.0
  B  B17  1  0.933  0.709  0.851  1.0
  B  B18  1  0.284  0.517  0.569  1.0
  B  B19  1  0.291  0.067  0.649  1.0
  B  B20  1  0.716  0.483  0.431  1.0
  B  B21  1  0.709  0.933  0.351  1.0
  Se  Se22  1  0.377  0.995  0.653  1.0
  Se  Se23  1  0.206  0.794  0.250  1.0
  Se  Se24  1  0.341  0.183  0.150  1.0
  Se  Se25  1  0.598  0.208  0.063  1.0
  Se  Se26  1  0.208  0.598  0.563  1.0
  Se  Se27  1  0.659  0.817  0.850  1.0
  Se  Se28  1  0.817  0.659  0.350  1.0
  Se  Se29  1  0.321  0.168  0.798  1.0
  Se  Se30  1  0.794  0.206  0.750  1.0
  Se  Se31  1  0.828  0.978  0.489  1.0
  Se  Se32  1  0.467  0.629  0.500  1.0
  Se  Se33  1  0.978  0.828  0.989  1.0
  Se  Se34  1  0.022  0.172  0.011  1.0
  Se  Se35  1  0.629  0.467  1.000  1.0
  Se  Se36  1  0.832  0.679  0.702  1.0
  Se  Se37  1  0.679  0.832  0.202  1.0
  Se  Se38  1  0.005  0.623  0.847  1.0
  Se  Se39  1  0.402  0.792  0.937  1.0
  Se  Se40  1  0.533  0.371  0.500  1.0
  Se  Se41  1  0.995  0.377  0.153  1.0
  Se  Se42  1  0.168  0.321  0.298  1.0
  Se  Se43  1  0.623  0.005  0.347  1.0
  Se  Se44  1  0.371  0.533  0.000  1.0
  Se  Se45  1  0.172  0.022  0.511  1.0
  Se  Se46  1  0.183  0.341  0.650  1.0
  Se  Se47  1  0.792  0.402  0.437  1.0
[/CIF]
.