The crystal structure described by Na6TlSb4 crystallizes in the monoclinic C2/c space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Tl(1), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), two equivalent Sb(1), and two equivalent Sb(4) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one Tl(1), one Sb(4), two equivalent Sb(2), and two equivalent Sb(3) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one Tl(1), one Sb(4), two equivalent Sb(1), and two equivalent Sb(3) atoms. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), two equivalent Sb(2), and two equivalent Sb(4) atoms. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one Tl(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(1) atoms. Tl(1) is bonded in a 9-coordinate geometry to one Na(3), one Na(4), one Na(6), two equivalent Na(1), one Tl(1), one Sb(1), one Sb(2), one Sb(3), and one Sb(4) atom. There are four inequivalent Sb sites. In the first Sb site, Sb(3) is bonded in a 10-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(6), two equivalent Na(3), two equivalent Na(4), one Tl(1), and one Sb(4) atom. In the second Sb site, Sb(4) is bonded in a 11-coordinate geometry to one Na(3), one Na(4), one Na(6), two equivalent Na(2), two equivalent Na(5), one Tl(1), one Sb(1), one Sb(2), and one Sb(3) atom. In the third Sb site, Sb(1) is bonded in a 10-coordinate geometry to one Na(1), one Na(5), two equivalent Na(2), two equivalent Na(4), two equivalent Na(6), one Tl(1), and one Sb(4) atom. In the fourth Sb site, Sb(2) is bonded in a 10-coordinate geometry to one Na(2), one Na(6), two equivalent Na(1), two equivalent Na(3), two equivalent Na(5), one Tl(1), and one Sb(4) atom. is represented by the CIF card [CIF]
data_Na6TlSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.277
_cell_length_b   9.275
_cell_length_c   17.113
_cell_angle_alpha   99.907
_cell_angle_beta   101.268
_cell_angle_gamma   108.790
_symmetry_Int_Tables_number   1
_cell_volume   1322.530
_cell_formula_units_Z   4
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
  Na  Na0  1  0.697  0.529  0.554  1.0
  Na  Na1  1  0.476  0.144  0.946  1.0
  Na  Na2  1  0.303  0.471  0.446  1.0
  Na  Na3  1  0.524  0.856  0.054  1.0
  Na  Na4  1  0.946  0.943  0.599  1.0
  Na  Na5  1  0.844  0.347  0.901  1.0
  Na  Na6  1  0.054  0.057  0.401  1.0
  Na  Na7  1  0.156  0.653  0.099  1.0
  Na  Na8  1  0.784  0.785  0.762  1.0
  Na  Na9  1  0.523  0.022  0.738  1.0
  Na  Na10  1  0.216  0.215  0.238  1.0
  Na  Na11  1  0.477  0.978  0.262  1.0
  Na  Na12  1  0.006  0.494  0.735  1.0
  Na  Na13  1  0.259  0.271  0.765  1.0
  Na  Na14  1  0.994  0.506  0.265  1.0
  Na  Na15  1  0.741  0.729  0.235  1.0
  Na  Na16  1  0.693  0.157  0.577  1.0
  Na  Na17  1  0.080  0.116  0.923  1.0
  Na  Na18  1  0.307  0.843  0.423  1.0
  Na  Na19  1  0.920  0.884  0.077  1.0
  Na  Na20  1  0.173  0.717  0.592  1.0
  Na  Na21  1  0.626  0.581  0.908  1.0
  Na  Na22  1  0.827  0.283  0.408  1.0
  Na  Na23  1  0.374  0.419  0.092  1.0
  Tl  Tl24  1  0.412  0.559  0.669  1.0
  Tl  Tl25  1  0.390  0.743  0.831  1.0
  Tl  Tl26  1  0.588  0.441  0.331  1.0
  Tl  Tl27  1  0.610  0.257  0.169  1.0
  Sb  Sb28  1  0.075  0.296  0.573  1.0
  Sb  Sb29  1  0.224  0.503  0.927  1.0
  Sb  Sb30  1  0.925  0.704  0.427  1.0
  Sb  Sb31  1  0.776  0.497  0.073  1.0
  Sb  Sb32  1  0.555  0.796  0.571  1.0
  Sb  Sb33  1  0.725  0.984  0.929  1.0
  Sb  Sb34  1  0.445  0.204  0.429  1.0
  Sb  Sb35  1  0.275  0.016  0.071  1.0
  Sb  Sb36  1  0.632  0.383  0.729  1.0
  Sb  Sb37  1  0.154  0.903  0.771  1.0
  Sb  Sb38  1  0.368  0.617  0.271  1.0
  Sb  Sb39  1  0.846  0.097  0.229  1.0
  Sb  Sb40  1  0.682  0.855  0.414  1.0
  Sb  Sb41  1  0.940  0.268  0.086  1.0
  Sb  Sb42  1  0.318  0.145  0.586  1.0
  Sb  Sb43  1  0.060  0.732  0.914  1.0
[/CIF]
.
The crystal structure described by Na6TlSb4 crystallizes in the monoclinic C2/c space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to two equivalent Tl(1), one Sb(1), one Sb(3), and two equivalent Sb(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Sb(2), one Sb(3), two equivalent Sb(1), and two equivalent Sb(4) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one Tl(1), one Sb(4), two equivalent Sb(2), and two equivalent Sb(3) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one Tl(1), one Sb(4), two equivalent Sb(1), and two equivalent Sb(3) atoms. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one Sb(1), one Sb(3), two equivalent Sb(2), and two equivalent Sb(4) atoms. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one Tl(1), one Sb(2), one Sb(3), one Sb(4), and two equivalent Sb(1) atoms. Tl(1) is bonded in a 9-coordinate geometry to one Na(3), one Na(4), one Na(6), two equivalent Na(1), one Tl(1), one Sb(1), one Sb(2), one Sb(3), and one Sb(4) atom. There are four inequivalent Sb sites. In the first Sb site, Sb(3) is bonded in a 10-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(6), two equivalent Na(3), two equivalent Na(4), one Tl(1), and one Sb(4) atom. In the second Sb site, Sb(4) is bonded in a 11-coordinate geometry to one Na(3), one Na(4), one Na(6), two equivalent Na(2), two equivalent Na(5), one Tl(1), one Sb(1), one Sb(2), and one Sb(3) atom. In the third Sb site, Sb(1) is bonded in a 10-coordinate geometry to one Na(1), one Na(5), two equivalent Na(2), two equivalent Na(4), two equivalent Na(6), one Tl(1), and one Sb(4) atom. In the fourth Sb site, Sb(2) is bonded in a 10-coordinate geometry to one Na(2), one Na(6), two equivalent Na(1), two equivalent Na(3), two equivalent Na(5), one Tl(1), and one Sb(4) atom. is represented by the CIF card [CIF]
data_Na6TlSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.277
_cell_length_b   9.275
_cell_length_c   17.113
_cell_angle_alpha   99.907
_cell_angle_beta   101.268
_cell_angle_gamma   108.790
_symmetry_Int_Tables_number   1
_cell_volume   1322.530
_cell_formula_units_Z   4
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
  Na  Na0  1  0.697  0.529  0.554  1.0
  Na  Na1  1  0.476  0.144  0.946  1.0
  Na  Na2  1  0.303  0.471  0.446  1.0
  Na  Na3  1  0.524  0.856  0.054  1.0
  Na  Na4  1  0.946  0.943  0.599  1.0
  Na  Na5  1  0.844  0.347  0.901  1.0
  Na  Na6  1  0.054  0.057  0.401  1.0
  Na  Na7  1  0.156  0.653  0.099  1.0
  Na  Na8  1  0.784  0.785  0.762  1.0
  Na  Na9  1  0.523  0.022  0.738  1.0
  Na  Na10  1  0.216  0.215  0.238  1.0
  Na  Na11  1  0.477  0.978  0.262  1.0
  Na  Na12  1  0.006  0.494  0.735  1.0
  Na  Na13  1  0.259  0.271  0.765  1.0
  Na  Na14  1  0.994  0.506  0.265  1.0
  Na  Na15  1  0.741  0.729  0.235  1.0
  Na  Na16  1  0.693  0.157  0.577  1.0
  Na  Na17  1  0.080  0.116  0.923  1.0
  Na  Na18  1  0.307  0.843  0.423  1.0
  Na  Na19  1  0.920  0.884  0.077  1.0
  Na  Na20  1  0.173  0.717  0.592  1.0
  Na  Na21  1  0.626  0.581  0.908  1.0
  Na  Na22  1  0.827  0.283  0.408  1.0
  Na  Na23  1  0.374  0.419  0.092  1.0
  Tl  Tl24  1  0.412  0.559  0.669  1.0
  Tl  Tl25  1  0.390  0.743  0.831  1.0
  Tl  Tl26  1  0.588  0.441  0.331  1.0
  Tl  Tl27  1  0.610  0.257  0.169  1.0
  Sb  Sb28  1  0.075  0.296  0.573  1.0
  Sb  Sb29  1  0.224  0.503  0.927  1.0
  Sb  Sb30  1  0.925  0.704  0.427  1.0
  Sb  Sb31  1  0.776  0.497  0.073  1.0
  Sb  Sb32  1  0.555  0.796  0.571  1.0
  Sb  Sb33  1  0.725  0.984  0.929  1.0
  Sb  Sb34  1  0.445  0.204  0.429  1.0
  Sb  Sb35  1  0.275  0.016  0.071  1.0
  Sb  Sb36  1  0.632  0.383  0.729  1.0
  Sb  Sb37  1  0.154  0.903  0.771  1.0
  Sb  Sb38  1  0.368  0.617  0.271  1.0
  Sb  Sb39  1  0.846  0.097  0.229  1.0
  Sb  Sb40  1  0.682  0.855  0.414  1.0
  Sb  Sb41  1  0.940  0.268  0.086  1.0
  Sb  Sb42  1  0.318  0.145  0.586  1.0
  Sb  Sb43  1  0.060  0.732  0.914  1.0
[/CIF]
.