The crystal structure described by Ba4Hg3Tl13 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 14-coordinate geometry to two equivalent Hg(2), one Tl(1), one Tl(10), two equivalent Tl(11), two equivalent Tl(7), three equivalent Tl(13), and three equivalent Tl(3) atoms. In the second Ba site, Ba(2) is bonded in a 14-coordinate geometry to two equivalent Hg(3), three equivalent Hg(1), one Tl(2), one Tl(9), two equivalent Tl(12), two equivalent Tl(8), and three equivalent Tl(4) atoms. In the third Ba site, Ba(3) is bonded in a 14-coordinate geometry to three equivalent Hg(2), one Tl(12), one Tl(3), two equivalent Tl(13), two equivalent Tl(5), two equivalent Tl(9), and three equivalent Tl(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 14-coordinate geometry to two equivalent Hg(1), three equivalent Hg(3), one Tl(11), one Tl(4), two equivalent Tl(10), two equivalent Tl(6), and three equivalent Tl(2) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(4), three equivalent Ba(2), one Hg(3), one Tl(2), one Tl(8), and two equivalent Tl(4) atoms. In the second Hg site, Hg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), three equivalent Ba(3), one Tl(13), one Tl(3), one Tl(5), and two equivalent Tl(1) atoms. In the third Hg site, Hg(3) is bonded in a 10-coordinate geometry to two equivalent Ba(2), three equivalent Ba(4), one Hg(1), one Tl(4), one Tl(6), and two equivalent Tl(2) atoms. There are thirteen inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one Ba(1), three equivalent Ba(3), two equivalent Hg(2), one Tl(13), and one Tl(9) atom. In the second Tl site, Tl(2) is bonded in a 8-coordinate geometry to one Ba(2), three equivalent Ba(4), one Hg(1), two equivalent Hg(3), and one Tl(10) atom. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one Ba(3), three equivalent Ba(1), one Hg(2), one Tl(11), and two equivalent Tl(13) atoms. In the fourth Tl site, Tl(4) is bonded in a 8-coordinate geometry to one Ba(4), three equivalent Ba(2), one Hg(3), two equivalent Hg(1), and one Tl(12) atom. In the fifth Tl site, Tl(5) is bonded in a 1-coordinate geometry to two equivalent Ba(3), one Hg(2), one Tl(9), and two equivalent Tl(12) atoms. In the sixth Tl site, Tl(6) is bonded in a 1-coordinate geometry to two equivalent Ba(4), one Hg(3), one Tl(10), one Tl(7), and two equivalent Tl(11) atoms. In the seventh Tl site, Tl(7) is bonded in a 7-coordinate geometry to two equivalent Ba(1), one Tl(11), one Tl(13), one Tl(6), and two equivalent Tl(10) atoms. In the eighth Tl site, Tl(8) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Hg(1), one Tl(12), and two equivalent Tl(9) atoms. In the ninth Tl site, Tl(9) is bonded in a distorted body-centered cubic geometry to one Ba(2), two equivalent Ba(3), one Tl(1), one Tl(12), one Tl(5), and two equivalent Tl(8) atoms. In the tenth Tl site, Tl(10) is bonded in a 8-coordinate geometry to one Ba(1), two equivalent Ba(4), one Tl(11), one Tl(2), one Tl(6), and two equivalent Tl(7) atoms. In the eleventh Tl site, Tl(11) is bonded in a distorted body-centered cubic geometry to one Ba(4), two equivalent Ba(1), one Tl(10), one Tl(3), one Tl(7), and two equivalent Tl(6) atoms. In the twelfth Tl site, Tl(12) is bonded in a 8-coordinate geometry to one Ba(3), two equivalent Ba(2), one Tl(4), one Tl(8), one Tl(9), and two equivalent Tl(5) atoms. In the thirteenth Tl site, Tl(13) is bonded in a 1-coordinate geometry to two equivalent Ba(3), three equivalent Ba(1), one Hg(2), one Tl(1), one Tl(7), and two equivalent Tl(3) atoms. is represented by the CIF card [CIF]
data_Ba4Tl13Hg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.801
_cell_length_b   6.801
_cell_length_c   19.759
_cell_angle_alpha   80.094
_cell_angle_beta   80.094
_cell_angle_gamma   45.104
_symmetry_Int_Tables_number   1
_cell_volume   636.065
_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  0.685  0.685  0.147  1.0
  Ba  Ba1  1  0.185  0.185  0.648  1.0
  Ba  Ba2  1  0.817  0.817  0.355  1.0
  Ba  Ba3  1  0.314  0.314  0.851  1.0
  Tl  Tl4  1  0.528  0.528  0.330  1.0
  Tl  Tl5  1  0.025  0.025  0.826  1.0
  Tl  Tl6  1  0.980  0.980  0.171  1.0
  Tl  Tl7  1  0.473  0.473  0.673  1.0
  Tl  Tl8  1  0.111  0.111  0.441  1.0
  Tl  Tl9  1  0.604  0.604  0.939  1.0
  Tl  Tl10  1  0.390  0.390  0.058  1.0
  Tl  Tl11  1  0.895  0.895  0.561  1.0
  Tl  Tl12  1  0.375  0.375  0.476  1.0
  Tl  Tl13  1  0.877  0.877  0.973  1.0
  Tl  Tl14  1  0.128  0.128  0.024  1.0
  Tl  Tl15  1  0.624  0.624  0.527  1.0
  Tl  Tl16  1  0.363  0.363  0.221  1.0
  Hg  Hg17  1  0.864  0.864  0.721  1.0
  Hg  Hg18  1  0.130  0.130  0.280  1.0
  Hg  Hg19  1  0.634  0.634  0.779  1.0
[/CIF]
.
The crystal structure described by Ba4Hg3Tl13 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 14-coordinate geometry to two equivalent Hg(2), one Tl(1), one Tl(10), two equivalent Tl(11), two equivalent Tl(7), three equivalent Tl(13), and three equivalent Tl(3) atoms. In the second Ba site, Ba(2) is bonded in a 14-coordinate geometry to two equivalent Hg(3), three equivalent Hg(1), one Tl(2), one Tl(9), two equivalent Tl(12), two equivalent Tl(8), and three equivalent Tl(4) atoms. In the third Ba site, Ba(3) is bonded in a 14-coordinate geometry to three equivalent Hg(2), one Tl(12), one Tl(3), two equivalent Tl(13), two equivalent Tl(5), two equivalent Tl(9), and three equivalent Tl(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 14-coordinate geometry to two equivalent Hg(1), three equivalent Hg(3), one Tl(11), one Tl(4), two equivalent Tl(10), two equivalent Tl(6), and three equivalent Tl(2) atoms. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(4), three equivalent Ba(2), one Hg(3), one Tl(2), one Tl(8), and two equivalent Tl(4) atoms. In the second Hg site, Hg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), three equivalent Ba(3), one Tl(13), one Tl(3), one Tl(5), and two equivalent Tl(1) atoms. In the third Hg site, Hg(3) is bonded in a 10-coordinate geometry to two equivalent Ba(2), three equivalent Ba(4), one Hg(1), one Tl(4), one Tl(6), and two equivalent Tl(2) atoms. There are thirteen inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to one Ba(1), three equivalent Ba(3), two equivalent Hg(2), one Tl(13), and one Tl(9) atom. In the second Tl site, Tl(2) is bonded in a 8-coordinate geometry to one Ba(2), three equivalent Ba(4), one Hg(1), two equivalent Hg(3), and one Tl(10) atom. In the third Tl site, Tl(3) is bonded in a 8-coordinate geometry to one Ba(3), three equivalent Ba(1), one Hg(2), one Tl(11), and two equivalent Tl(13) atoms. In the fourth Tl site, Tl(4) is bonded in a 8-coordinate geometry to one Ba(4), three equivalent Ba(2), one Hg(3), two equivalent Hg(1), and one Tl(12) atom. In the fifth Tl site, Tl(5) is bonded in a 1-coordinate geometry to two equivalent Ba(3), one Hg(2), one Tl(9), and two equivalent Tl(12) atoms. In the sixth Tl site, Tl(6) is bonded in a 1-coordinate geometry to two equivalent Ba(4), one Hg(3), one Tl(10), one Tl(7), and two equivalent Tl(11) atoms. In the seventh Tl site, Tl(7) is bonded in a 7-coordinate geometry to two equivalent Ba(1), one Tl(11), one Tl(13), one Tl(6), and two equivalent Tl(10) atoms. In the eighth Tl site, Tl(8) is bonded in a 1-coordinate geometry to two equivalent Ba(2), one Hg(1), one Tl(12), and two equivalent Tl(9) atoms. In the ninth Tl site, Tl(9) is bonded in a distorted body-centered cubic geometry to one Ba(2), two equivalent Ba(3), one Tl(1), one Tl(12), one Tl(5), and two equivalent Tl(8) atoms. In the tenth Tl site, Tl(10) is bonded in a 8-coordinate geometry to one Ba(1), two equivalent Ba(4), one Tl(11), one Tl(2), one Tl(6), and two equivalent Tl(7) atoms. In the eleventh Tl site, Tl(11) is bonded in a distorted body-centered cubic geometry to one Ba(4), two equivalent Ba(1), one Tl(10), one Tl(3), one Tl(7), and two equivalent Tl(6) atoms. In the twelfth Tl site, Tl(12) is bonded in a 8-coordinate geometry to one Ba(3), two equivalent Ba(2), one Tl(4), one Tl(8), one Tl(9), and two equivalent Tl(5) atoms. In the thirteenth Tl site, Tl(13) is bonded in a 1-coordinate geometry to two equivalent Ba(3), three equivalent Ba(1), one Hg(2), one Tl(1), one Tl(7), and two equivalent Tl(3) atoms. is represented by the CIF card [CIF]
data_Ba4Tl13Hg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.801
_cell_length_b   6.801
_cell_length_c   19.759
_cell_angle_alpha   80.094
_cell_angle_beta   80.094
_cell_angle_gamma   45.104
_symmetry_Int_Tables_number   1
_cell_volume   636.065
_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  0.685  0.685  0.147  1.0
  Ba  Ba1  1  0.185  0.185  0.648  1.0
  Ba  Ba2  1  0.817  0.817  0.355  1.0
  Ba  Ba3  1  0.314  0.314  0.851  1.0
  Tl  Tl4  1  0.528  0.528  0.330  1.0
  Tl  Tl5  1  0.025  0.025  0.826  1.0
  Tl  Tl6  1  0.980  0.980  0.171  1.0
  Tl  Tl7  1  0.473  0.473  0.673  1.0
  Tl  Tl8  1  0.111  0.111  0.441  1.0
  Tl  Tl9  1  0.604  0.604  0.939  1.0
  Tl  Tl10  1  0.390  0.390  0.058  1.0
  Tl  Tl11  1  0.895  0.895  0.561  1.0
  Tl  Tl12  1  0.375  0.375  0.476  1.0
  Tl  Tl13  1  0.877  0.877  0.973  1.0
  Tl  Tl14  1  0.128  0.128  0.024  1.0
  Tl  Tl15  1  0.624  0.624  0.527  1.0
  Tl  Tl16  1  0.363  0.363  0.221  1.0
  Hg  Hg17  1  0.864  0.864  0.721  1.0
  Hg  Hg18  1  0.130  0.130  0.280  1.0
  Hg  Hg19  1  0.634  0.634  0.779  1.0
[/CIF]
.