The material structure described by CsTlBr4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent Br(1), three equivalent Br(2), three equivalent Br(3), and three equivalent Br(4) atoms. Tl(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   7.707
_cell_length_c   17.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   946.148
_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  0.088  0.534  0.368  1.0
  Cs  Cs1  1  0.912  0.034  0.132  1.0
  Cs  Cs2  1  0.412  0.466  0.868  1.0
  Cs  Cs3  1  0.588  0.966  0.632  1.0
  Tl  Tl4  1  0.582  0.964  0.369  1.0
  Tl  Tl5  1  0.918  0.036  0.869  1.0
  Tl  Tl6  1  0.418  0.464  0.131  1.0
  Tl  Tl7  1  0.082  0.536  0.631  1.0
  Br  Br8  1  0.574  0.695  0.046  1.0
  Br  Br9  1  0.926  0.305  0.546  1.0
  Br  Br10  1  0.085  0.824  0.553  1.0
  Br  Br11  1  0.415  0.176  0.053  1.0
  Br  Br12  1  0.426  0.195  0.454  1.0
  Br  Br13  1  0.080  0.100  0.741  1.0
  Br  Br14  1  0.050  0.530  0.159  1.0
  Br  Br15  1  0.585  0.676  0.447  1.0
  Br  Br16  1  0.920  0.600  0.759  1.0
  Br  Br17  1  0.074  0.805  0.954  1.0
  Br  Br18  1  0.420  0.900  0.241  1.0
  Br  Br19  1  0.915  0.324  0.947  1.0
  Br  Br20  1  0.550  0.970  0.841  1.0
  Br  Br21  1  0.580  0.400  0.259  1.0
  Br  Br22  1  0.450  0.470  0.659  1.0
  Br  Br23  1  0.950  0.030  0.341  1.0
[/CIF]
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The material structure described by CsTlBr4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 11-coordinate geometry to two equivalent Br(1), three equivalent Br(2), three equivalent Br(3), and three equivalent Br(4) atoms. Tl(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Tl(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one Tl(1) atom. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Tl(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTlBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   7.707
_cell_length_c   17.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   946.148
_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  0.088  0.534  0.368  1.0
  Cs  Cs1  1  0.912  0.034  0.132  1.0
  Cs  Cs2  1  0.412  0.466  0.868  1.0
  Cs  Cs3  1  0.588  0.966  0.632  1.0
  Tl  Tl4  1  0.582  0.964  0.369  1.0
  Tl  Tl5  1  0.918  0.036  0.869  1.0
  Tl  Tl6  1  0.418  0.464  0.131  1.0
  Tl  Tl7  1  0.082  0.536  0.631  1.0
  Br  Br8  1  0.574  0.695  0.046  1.0
  Br  Br9  1  0.926  0.305  0.546  1.0
  Br  Br10  1  0.085  0.824  0.553  1.0
  Br  Br11  1  0.415  0.176  0.053  1.0
  Br  Br12  1  0.426  0.195  0.454  1.0
  Br  Br13  1  0.080  0.100  0.741  1.0
  Br  Br14  1  0.050  0.530  0.159  1.0
  Br  Br15  1  0.585  0.676  0.447  1.0
  Br  Br16  1  0.920  0.600  0.759  1.0
  Br  Br17  1  0.074  0.805  0.954  1.0
  Br  Br18  1  0.420  0.900  0.241  1.0
  Br  Br19  1  0.915  0.324  0.947  1.0
  Br  Br20  1  0.550  0.970  0.841  1.0
  Br  Br21  1  0.580  0.400  0.259  1.0
  Br  Br22  1  0.450  0.470  0.659  1.0
  Br  Br23  1  0.950  0.030  0.341  1.0
[/CIF]
.