The compound described by CrTl4I6 crystallizes in the orthorhombic Cccm space group. Cr(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent I(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent I(2) and two equivalent I(3) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms. In the third I site, I(3) is bonded in a single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4CrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.375
_cell_length_b   9.375
_cell_length_c   9.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.339
_symmetry_Int_Tables_number   1
_cell_volume   873.973
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.342  0.342  0.250  1.0
  Tl  Tl1  1  0.658  0.658  0.250  1.0
  Tl  Tl2  1  0.658  0.658  0.750  1.0
  Tl  Tl3  1  0.342  0.342  0.750  1.0
  Tl  Tl4  1  0.143  0.857  0.250  1.0
  Tl  Tl5  1  0.857  0.143  0.250  1.0
  Tl  Tl6  1  0.857  0.143  0.750  1.0
  Tl  Tl7  1  0.143  0.857  0.750  1.0
  Cr  Cr8  1  0.500  0.000  0.500  1.0
  Cr  Cr9  1  0.000  0.500  0.000  1.0
  I  I10  1  0.818  0.854  0.500  1.0
  I  I11  1  0.182  0.146  0.500  1.0
  I  I12  1  0.274  0.630  0.000  1.0
  I  I13  1  0.726  0.370  0.000  1.0
  I  I14  1  0.630  0.274  0.500  1.0
  I  I15  1  0.370  0.726  0.500  1.0
  I  I16  1  0.854  0.818  0.000  1.0
  I  I17  1  0.146  0.182  0.000  1.0
  I  I18  1  0.500  0.000  0.776  1.0
  I  I19  1  0.000  0.500  0.724  1.0
  I  I20  1  0.500  0.000  0.224  1.0
  I  I21  1  0.000  0.500  0.276  1.0
[/CIF]
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The compound described by CrTl4I6 crystallizes in the orthorhombic Cccm space group. Cr(1) is bonded in an octahedral geometry to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted L-shaped geometry to two equivalent I(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to two equivalent I(2) and two equivalent I(3) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cr(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms. In the third I site, I(3) is bonded in a single-bond geometry to one Cr(1) and two equivalent Tl(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4CrI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.375
_cell_length_b   9.375
_cell_length_c   9.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.339
_symmetry_Int_Tables_number   1
_cell_volume   873.973
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.342  0.342  0.250  1.0
  Tl  Tl1  1  0.658  0.658  0.250  1.0
  Tl  Tl2  1  0.658  0.658  0.750  1.0
  Tl  Tl3  1  0.342  0.342  0.750  1.0
  Tl  Tl4  1  0.143  0.857  0.250  1.0
  Tl  Tl5  1  0.857  0.143  0.250  1.0
  Tl  Tl6  1  0.857  0.143  0.750  1.0
  Tl  Tl7  1  0.143  0.857  0.750  1.0
  Cr  Cr8  1  0.500  0.000  0.500  1.0
  Cr  Cr9  1  0.000  0.500  0.000  1.0
  I  I10  1  0.818  0.854  0.500  1.0
  I  I11  1  0.182  0.146  0.500  1.0
  I  I12  1  0.274  0.630  0.000  1.0
  I  I13  1  0.726  0.370  0.000  1.0
  I  I14  1  0.630  0.274  0.500  1.0
  I  I15  1  0.370  0.726  0.500  1.0
  I  I16  1  0.854  0.818  0.000  1.0
  I  I17  1  0.146  0.182  0.000  1.0
  I  I18  1  0.500  0.000  0.776  1.0
  I  I19  1  0.000  0.500  0.724  1.0
  I  I20  1  0.500  0.000  0.224  1.0
  I  I21  1  0.000  0.500  0.276  1.0
[/CIF]
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