The material structure described by Cs3TlO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Tl(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form edge-sharing TlO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Tl(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and two equivalent Tl(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Cs3TlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.373
_cell_length_b   8.296
_cell_length_c   11.955
_cell_angle_alpha   85.189
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   728.662
_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
  Cs  Cs0  1  0.325  0.352  0.072  1.0
  Cs  Cs1  1  0.626  0.952  0.155  1.0
  Cs  Cs2  1  0.816  0.372  0.193  1.0
  Cs  Cs3  1  0.316  0.628  0.307  1.0
  Cs  Cs4  1  0.126  0.048  0.345  1.0
  Cs  Cs5  1  0.825  0.648  0.428  1.0
  Cs  Cs6  1  0.175  0.352  0.572  1.0
  Cs  Cs7  1  0.874  0.952  0.655  1.0
  Cs  Cs8  1  0.684  0.372  0.693  1.0
  Cs  Cs9  1  0.184  0.628  0.807  1.0
  Cs  Cs10  1  0.374  0.048  0.845  1.0
  Cs  Cs11  1  0.675  0.648  0.928  1.0
  Tl  Tl12  1  0.089  0.838  0.069  1.0
  Tl  Tl13  1  0.589  0.162  0.431  1.0
  Tl  Tl14  1  0.411  0.838  0.569  1.0
  Tl  Tl15  1  0.911  0.162  0.931  1.0
  O  O16  1  0.353  0.747  0.037  1.0
  O  O17  1  0.045  0.101  0.098  1.0
  O  O18  1  0.935  0.702  0.194  1.0
  O  O19  1  0.435  0.298  0.306  1.0
  O  O20  1  0.545  0.899  0.402  1.0
  O  O21  1  0.853  0.253  0.463  1.0
  O  O22  1  0.147  0.747  0.537  1.0
  O  O23  1  0.455  0.101  0.598  1.0
  O  O24  1  0.565  0.702  0.694  1.0
  O  O25  1  0.065  0.298  0.806  1.0
  O  O26  1  0.955  0.899  0.902  1.0
  O  O27  1  0.647  0.253  0.963  1.0
[/CIF]
.
The material structure described by Cs3TlO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Tl(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form edge-sharing TlO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Tl(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), two equivalent Cs(2), and two equivalent Tl(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Cs3TlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.373
_cell_length_b   8.296
_cell_length_c   11.955
_cell_angle_alpha   85.189
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   728.662
_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
  Cs  Cs0  1  0.325  0.352  0.072  1.0
  Cs  Cs1  1  0.626  0.952  0.155  1.0
  Cs  Cs2  1  0.816  0.372  0.193  1.0
  Cs  Cs3  1  0.316  0.628  0.307  1.0
  Cs  Cs4  1  0.126  0.048  0.345  1.0
  Cs  Cs5  1  0.825  0.648  0.428  1.0
  Cs  Cs6  1  0.175  0.352  0.572  1.0
  Cs  Cs7  1  0.874  0.952  0.655  1.0
  Cs  Cs8  1  0.684  0.372  0.693  1.0
  Cs  Cs9  1  0.184  0.628  0.807  1.0
  Cs  Cs10  1  0.374  0.048  0.845  1.0
  Cs  Cs11  1  0.675  0.648  0.928  1.0
  Tl  Tl12  1  0.089  0.838  0.069  1.0
  Tl  Tl13  1  0.589  0.162  0.431  1.0
  Tl  Tl14  1  0.411  0.838  0.569  1.0
  Tl  Tl15  1  0.911  0.162  0.931  1.0
  O  O16  1  0.353  0.747  0.037  1.0
  O  O17  1  0.045  0.101  0.098  1.0
  O  O18  1  0.935  0.702  0.194  1.0
  O  O19  1  0.435  0.298  0.306  1.0
  O  O20  1  0.545  0.899  0.402  1.0
  O  O21  1  0.853  0.253  0.463  1.0
  O  O22  1  0.147  0.747  0.537  1.0
  O  O23  1  0.455  0.101  0.598  1.0
  O  O24  1  0.565  0.702  0.694  1.0
  O  O25  1  0.065  0.298  0.806  1.0
  O  O26  1  0.955  0.899  0.902  1.0
  O  O27  1  0.647  0.253  0.963  1.0
[/CIF]
.