The crystal structure described by KTlBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. K(1) is bonded in a 8-coordinate geometry to four equivalent Br(1) and four equivalent Br(2) atoms. Tl(1) is bonded in a tetrahedral geometry to two equivalent Br(1) and two equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to two equivalent K(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_KTlBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.005
_cell_length_b   10.496
_cell_length_c   10.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   885.756
_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
  K  K0  1  0.181  0.250  0.750  1.0
  K  K1  1  0.319  0.750  0.750  1.0
  K  K2  1  0.819  0.750  0.250  1.0
  K  K3  1  0.681  0.250  0.250  1.0
  Tl  Tl4  1  0.750  0.500  0.677  1.0
  Tl  Tl5  1  0.750  0.000  0.823  1.0
  Tl  Tl6  1  0.250  0.500  0.323  1.0
  Tl  Tl7  1  0.250  0.000  0.177  1.0
  Br  Br8  1  0.353  0.194  0.045  1.0
  Br  Br9  1  0.353  0.306  0.455  1.0
  Br  Br10  1  0.147  0.694  0.455  1.0
  Br  Br11  1  0.147  0.806  0.045  1.0
  Br  Br12  1  0.647  0.806  0.955  1.0
  Br  Br13  1  0.647  0.694  0.545  1.0
  Br  Br14  1  0.853  0.306  0.545  1.0
  Br  Br15  1  0.853  0.194  0.955  1.0
  Br  Br16  1  0.991  0.042  0.321  1.0
  Br  Br17  1  0.991  0.458  0.179  1.0
  Br  Br18  1  0.509  0.542  0.179  1.0
  Br  Br19  1  0.509  0.958  0.321  1.0
  Br  Br20  1  0.009  0.958  0.679  1.0
  Br  Br21  1  0.009  0.542  0.821  1.0
  Br  Br22  1  0.491  0.458  0.821  1.0
  Br  Br23  1  0.491  0.042  0.679  1.0
[/CIF]
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The crystal structure described by KTlBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. K(1) is bonded in a 8-coordinate geometry to four equivalent Br(1) and four equivalent Br(2) atoms. Tl(1) is bonded in a tetrahedral geometry to two equivalent Br(1) and two equivalent Br(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to two equivalent K(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_KTlBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.005
_cell_length_b   10.496
_cell_length_c   10.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   885.756
_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
  K  K0  1  0.181  0.250  0.750  1.0
  K  K1  1  0.319  0.750  0.750  1.0
  K  K2  1  0.819  0.750  0.250  1.0
  K  K3  1  0.681  0.250  0.250  1.0
  Tl  Tl4  1  0.750  0.500  0.677  1.0
  Tl  Tl5  1  0.750  0.000  0.823  1.0
  Tl  Tl6  1  0.250  0.500  0.323  1.0
  Tl  Tl7  1  0.250  0.000  0.177  1.0
  Br  Br8  1  0.353  0.194  0.045  1.0
  Br  Br9  1  0.353  0.306  0.455  1.0
  Br  Br10  1  0.147  0.694  0.455  1.0
  Br  Br11  1  0.147  0.806  0.045  1.0
  Br  Br12  1  0.647  0.806  0.955  1.0
  Br  Br13  1  0.647  0.694  0.545  1.0
  Br  Br14  1  0.853  0.306  0.545  1.0
  Br  Br15  1  0.853  0.194  0.955  1.0
  Br  Br16  1  0.991  0.042  0.321  1.0
  Br  Br17  1  0.991  0.458  0.179  1.0
  Br  Br18  1  0.509  0.542  0.179  1.0
  Br  Br19  1  0.509  0.958  0.321  1.0
  Br  Br20  1  0.009  0.958  0.679  1.0
  Br  Br21  1  0.009  0.542  0.821  1.0
  Br  Br22  1  0.491  0.458  0.821  1.0
  Br  Br23  1  0.491  0.042  0.679  1.0
[/CIF]
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