The compound described by NaTl is Vulcanite-like structured and crystallizes in the orthorhombic Cmce space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to four equivalent Tl(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent Na(3) atoms. In the second Tl site, Tl(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Na(3) atoms. is represented by the CIF file [CIF]
data_NaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.577
_cell_length_b   9.577
_cell_length_c   7.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.803
_symmetry_Int_Tables_number   1
_cell_volume   702.489
_cell_formula_units_Z   12
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  0.942  0.558  0.250  1.0
  Na  Na1  1  0.558  0.942  0.750  1.0
  Na  Na2  1  0.058  0.442  0.750  1.0
  Na  Na3  1  0.442  0.058  0.250  1.0
  Na  Na4  1  0.156  0.156  0.000  1.0
  Na  Na5  1  0.656  0.656  0.500  1.0
  Na  Na6  1  0.844  0.844  0.000  1.0
  Na  Na7  1  0.344  0.344  0.500  1.0
  Na  Na8  1  0.211  0.789  0.939  1.0
  Na  Na9  1  0.789  0.211  0.061  1.0
  Na  Na10  1  0.289  0.711  0.439  1.0
  Na  Na11  1  0.711  0.289  0.561  1.0
  Tl  Tl12  1  0.250  0.472  0.120  1.0
  Tl  Tl13  1  0.472  0.250  0.880  1.0
  Tl  Tl14  1  0.972  0.750  0.620  1.0
  Tl  Tl15  1  0.750  0.972  0.380  1.0
  Tl  Tl16  1  0.750  0.528  0.880  1.0
  Tl  Tl17  1  0.528  0.750  0.120  1.0
  Tl  Tl18  1  0.028  0.250  0.380  1.0
  Tl  Tl19  1  0.250  0.028  0.620  1.0
  Tl  Tl20  1  0.567  0.433  0.206  1.0
  Tl  Tl21  1  0.433  0.567  0.794  1.0
  Tl  Tl22  1  0.933  0.067  0.706  1.0
  Tl  Tl23  1  0.067  0.933  0.294  1.0
[/CIF]
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The compound described by NaTl is Vulcanite-like structured and crystallizes in the orthorhombic Cmce space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to four equivalent Tl(1) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent Tl(2) and four equivalent Tl(1) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent Na(2) and two equivalent Na(3) atoms. In the second Tl site, Tl(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and two equivalent Na(3) atoms. is represented by the CIF file [CIF]
data_NaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.577
_cell_length_b   9.577
_cell_length_c   7.668
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.803
_symmetry_Int_Tables_number   1
_cell_volume   702.489
_cell_formula_units_Z   12
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  0.942  0.558  0.250  1.0
  Na  Na1  1  0.558  0.942  0.750  1.0
  Na  Na2  1  0.058  0.442  0.750  1.0
  Na  Na3  1  0.442  0.058  0.250  1.0
  Na  Na4  1  0.156  0.156  0.000  1.0
  Na  Na5  1  0.656  0.656  0.500  1.0
  Na  Na6  1  0.844  0.844  0.000  1.0
  Na  Na7  1  0.344  0.344  0.500  1.0
  Na  Na8  1  0.211  0.789  0.939  1.0
  Na  Na9  1  0.789  0.211  0.061  1.0
  Na  Na10  1  0.289  0.711  0.439  1.0
  Na  Na11  1  0.711  0.289  0.561  1.0
  Tl  Tl12  1  0.250  0.472  0.120  1.0
  Tl  Tl13  1  0.472  0.250  0.880  1.0
  Tl  Tl14  1  0.972  0.750  0.620  1.0
  Tl  Tl15  1  0.750  0.972  0.380  1.0
  Tl  Tl16  1  0.750  0.528  0.880  1.0
  Tl  Tl17  1  0.528  0.750  0.120  1.0
  Tl  Tl18  1  0.028  0.250  0.380  1.0
  Tl  Tl19  1  0.250  0.028  0.620  1.0
  Tl  Tl20  1  0.567  0.433  0.206  1.0
  Tl  Tl21  1  0.433  0.567  0.794  1.0
  Tl  Tl22  1  0.933  0.067  0.706  1.0
  Tl  Tl23  1  0.067  0.933  0.294  1.0
[/CIF]
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