The material structure described by CuTl2I3 crystallizes in the orthorhombic Pnnm space group. Cu(1) is bonded in a 4-coordinate geometry to one I(2), one I(3), and two equivalent I(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to one I(1), one I(2), and one I(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Tl(1) atoms. In the third I site, I(3) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Tl2CuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.293
_cell_length_b   9.620
_cell_length_c   9.817
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   877.644
_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
  Tl  Tl0  1  0.156  0.741  0.852  1.0
  Tl  Tl1  1  0.656  0.759  0.648  1.0
  Tl  Tl2  1  0.844  0.741  0.148  1.0
  Tl  Tl3  1  0.344  0.759  0.352  1.0
  Tl  Tl4  1  0.844  0.259  0.148  1.0
  Tl  Tl5  1  0.344  0.241  0.352  1.0
  Tl  Tl6  1  0.156  0.259  0.852  1.0
  Tl  Tl7  1  0.656  0.241  0.648  1.0
  Cu  Cu8  1  0.956  0.000  0.376  1.0
  Cu  Cu9  1  0.456  0.500  0.124  1.0
  Cu  Cu10  1  0.044  0.000  0.624  1.0
  Cu  Cu11  1  0.544  0.500  0.876  1.0
  I  I12  1  0.000  0.756  0.500  1.0
  I  I13  1  0.500  0.744  0.000  1.0
  I  I14  1  0.000  0.244  0.500  1.0
  I  I15  1  0.500  0.256  0.000  1.0
  I  I16  1  0.362  0.500  0.668  1.0
  I  I17  1  0.862  0.000  0.832  1.0
  I  I18  1  0.638  0.500  0.332  1.0
  I  I19  1  0.138  0.000  0.168  1.0
  I  I20  1  0.829  0.500  0.835  1.0
  I  I21  1  0.329  0.000  0.665  1.0
  I  I22  1  0.171  0.500  0.165  1.0
  I  I23  1  0.671  0.000  0.335  1.0
[/CIF]
.
The material structure described by CuTl2I3 crystallizes in the orthorhombic Pnnm space group. Cu(1) is bonded in a 4-coordinate geometry to one I(2), one I(3), and two equivalent I(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to one I(1), one I(2), and one I(3) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Tl(1) atoms. In the third I site, I(3) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Tl2CuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.293
_cell_length_b   9.620
_cell_length_c   9.817
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   877.644
_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
  Tl  Tl0  1  0.156  0.741  0.852  1.0
  Tl  Tl1  1  0.656  0.759  0.648  1.0
  Tl  Tl2  1  0.844  0.741  0.148  1.0
  Tl  Tl3  1  0.344  0.759  0.352  1.0
  Tl  Tl4  1  0.844  0.259  0.148  1.0
  Tl  Tl5  1  0.344  0.241  0.352  1.0
  Tl  Tl6  1  0.156  0.259  0.852  1.0
  Tl  Tl7  1  0.656  0.241  0.648  1.0
  Cu  Cu8  1  0.956  0.000  0.376  1.0
  Cu  Cu9  1  0.456  0.500  0.124  1.0
  Cu  Cu10  1  0.044  0.000  0.624  1.0
  Cu  Cu11  1  0.544  0.500  0.876  1.0
  I  I12  1  0.000  0.756  0.500  1.0
  I  I13  1  0.500  0.744  0.000  1.0
  I  I14  1  0.000  0.244  0.500  1.0
  I  I15  1  0.500  0.256  0.000  1.0
  I  I16  1  0.362  0.500  0.668  1.0
  I  I17  1  0.862  0.000  0.832  1.0
  I  I18  1  0.638  0.500  0.332  1.0
  I  I19  1  0.138  0.000  0.168  1.0
  I  I20  1  0.829  0.500  0.835  1.0
  I  I21  1  0.329  0.000  0.665  1.0
  I  I22  1  0.171  0.500  0.165  1.0
  I  I23  1  0.671  0.000  0.335  1.0
[/CIF]
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