The material described by NaTl crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Tl(1), and four equivalent Tl(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Tl(2) atoms. In the second Tl site, Tl(2) is bonded in a 11-coordinate geometry to eight equivalent Na(1) and three equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_NaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   5.163
_cell_length_c   10.223
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.994
_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  0.333  0.667  0.422  1.0
  Na  Na1  1  0.667  0.333  0.578  1.0
  Na  Na2  1  0.667  0.333  0.922  1.0
  Na  Na3  1  0.333  0.667  0.078  1.0
  Tl  Tl4  1  0.000  0.000  0.250  1.0
  Tl  Tl5  1  0.000  0.000  0.750  1.0
  Tl  Tl6  1  0.333  0.667  0.750  1.0
  Tl  Tl7  1  0.667  0.333  0.250  1.0
[/CIF]
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The material described by NaTl crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Tl(1), and four equivalent Tl(2) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Tl(2) atoms. In the second Tl site, Tl(2) is bonded in a 11-coordinate geometry to eight equivalent Na(1) and three equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_NaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   5.163
_cell_length_c   10.223
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   235.994
_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  0.333  0.667  0.422  1.0
  Na  Na1  1  0.667  0.333  0.578  1.0
  Na  Na2  1  0.667  0.333  0.922  1.0
  Na  Na3  1  0.333  0.667  0.078  1.0
  Tl  Tl4  1  0.000  0.000  0.250  1.0
  Tl  Tl5  1  0.000  0.000  0.750  1.0
  Tl  Tl6  1  0.333  0.667  0.750  1.0
  Tl  Tl7  1  0.667  0.333  0.250  1.0
[/CIF]
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