The material described by CuTlCHO4 crystallizes in the hexagonal P6_3/m space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one C(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Tl(1), and one H(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Tl(1), and one C(1) atom. is represented by the CIF card [CIF]
data_TlCuHCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.152
_cell_length_b   11.152
_cell_length_c   6.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   657.135
_cell_formula_units_Z   6
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  0.865  0.717  0.250  1.0
  Tl  Tl1  1  0.852  0.135  0.250  1.0
  Tl  Tl2  1  0.283  0.148  0.250  1.0
  Tl  Tl3  1  0.135  0.283  0.750  1.0
  Tl  Tl4  1  0.148  0.865  0.750  1.0
  Tl  Tl5  1  0.717  0.852  0.750  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.000  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  H  H12  1  0.805  0.413  0.250  1.0
  H  H13  1  0.609  0.195  0.250  1.0
  H  H14  1  0.587  0.391  0.250  1.0
  H  H15  1  0.195  0.587  0.750  1.0
  H  H16  1  0.391  0.805  0.750  1.0
  H  H17  1  0.413  0.609  0.750  1.0
  C  C18  1  0.194  0.763  0.250  1.0
  C  C19  1  0.569  0.806  0.250  1.0
  C  C20  1  0.237  0.431  0.250  1.0
  C  C21  1  0.806  0.237  0.750  1.0
  C  C22  1  0.431  0.194  0.750  1.0
  C  C23  1  0.763  0.569  0.750  1.0
  O  O24  1  0.893  0.499  0.250  1.0
  O  O25  1  0.606  0.107  0.250  1.0
  O  O26  1  0.501  0.394  0.250  1.0
  O  O27  1  0.107  0.501  0.750  1.0
  O  O28  1  0.394  0.893  0.750  1.0
  O  O29  1  0.499  0.606  0.750  1.0
  O  O30  1  0.147  0.698  0.437  1.0
  O  O31  1  0.551  0.853  0.437  1.0
  O  O32  1  0.302  0.449  0.437  1.0
  O  O33  1  0.853  0.302  0.937  1.0
  O  O34  1  0.449  0.147  0.937  1.0
  O  O35  1  0.698  0.551  0.937  1.0
  O  O36  1  0.853  0.302  0.563  1.0
  O  O37  1  0.449  0.147  0.563  1.0
  O  O38  1  0.698  0.551  0.563  1.0
  O  O39  1  0.147  0.698  0.063  1.0
  O  O40  1  0.551  0.853  0.063  1.0
  O  O41  1  0.302  0.449  0.063  1.0
  O  O42  1  0.284  0.892  0.250  1.0
  O  O43  1  0.608  0.716  0.250  1.0
  O  O44  1  0.108  0.392  0.250  1.0
  O  O45  1  0.716  0.108  0.750  1.0
  O  O46  1  0.392  0.284  0.750  1.0
  O  O47  1  0.892  0.608  0.750  1.0
[/CIF]
.
The material described by CuTlCHO4 crystallizes in the hexagonal P6_3/m space group. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one C(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(1), one Tl(1), and one H(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Tl(1), and one C(1) atom. is represented by the CIF card [CIF]
data_TlCuHCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.152
_cell_length_b   11.152
_cell_length_c   6.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   657.135
_cell_formula_units_Z   6
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  0.865  0.717  0.250  1.0
  Tl  Tl1  1  0.852  0.135  0.250  1.0
  Tl  Tl2  1  0.283  0.148  0.250  1.0
  Tl  Tl3  1  0.135  0.283  0.750  1.0
  Tl  Tl4  1  0.148  0.865  0.750  1.0
  Tl  Tl5  1  0.717  0.852  0.750  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  Cu  Cu8  1  0.500  0.000  0.500  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.000  1.0
  Cu  Cu11  1  0.500  0.000  0.000  1.0
  H  H12  1  0.805  0.413  0.250  1.0
  H  H13  1  0.609  0.195  0.250  1.0
  H  H14  1  0.587  0.391  0.250  1.0
  H  H15  1  0.195  0.587  0.750  1.0
  H  H16  1  0.391  0.805  0.750  1.0
  H  H17  1  0.413  0.609  0.750  1.0
  C  C18  1  0.194  0.763  0.250  1.0
  C  C19  1  0.569  0.806  0.250  1.0
  C  C20  1  0.237  0.431  0.250  1.0
  C  C21  1  0.806  0.237  0.750  1.0
  C  C22  1  0.431  0.194  0.750  1.0
  C  C23  1  0.763  0.569  0.750  1.0
  O  O24  1  0.893  0.499  0.250  1.0
  O  O25  1  0.606  0.107  0.250  1.0
  O  O26  1  0.501  0.394  0.250  1.0
  O  O27  1  0.107  0.501  0.750  1.0
  O  O28  1  0.394  0.893  0.750  1.0
  O  O29  1  0.499  0.606  0.750  1.0
  O  O30  1  0.147  0.698  0.437  1.0
  O  O31  1  0.551  0.853  0.437  1.0
  O  O32  1  0.302  0.449  0.437  1.0
  O  O33  1  0.853  0.302  0.937  1.0
  O  O34  1  0.449  0.147  0.937  1.0
  O  O35  1  0.698  0.551  0.937  1.0
  O  O36  1  0.853  0.302  0.563  1.0
  O  O37  1  0.449  0.147  0.563  1.0
  O  O38  1  0.698  0.551  0.563  1.0
  O  O39  1  0.147  0.698  0.063  1.0
  O  O40  1  0.551  0.853  0.063  1.0
  O  O41  1  0.302  0.449  0.063  1.0
  O  O42  1  0.284  0.892  0.250  1.0
  O  O43  1  0.608  0.716  0.250  1.0
  O  O44  1  0.108  0.392  0.250  1.0
  O  O45  1  0.716  0.108  0.750  1.0
  O  O46  1  0.392  0.284  0.750  1.0
  O  O47  1  0.892  0.608  0.750  1.0
[/CIF]
.