The material structure described by TlPb2Br5 crystallizes in the monoclinic P2_1/c space group. Tl(1) is bonded in a 1-coordinate geometry to one Br(4) and two equivalent Br(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(5) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Pb(2) atoms. In the second Br site, Br(2) is bonded in a water-like geometry to one Pb(1) and one Pb(2) atom. In the third Br site, Br(3) is bonded in a distorted water-like geometry to one Pb(2) and two equivalent Pb(1) atoms. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to one Tl(1), one Pb(2), and two equivalent Pb(1) atoms. In the fifth Br site, Br(5) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of distorted corner and edge-sharing BrPb4 trigonal pyramids. is represented by the CIF file [CIF]
data_TlPb2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.458
_cell_length_b   9.320
_cell_length_c   13.143
_cell_angle_alpha   90.164
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1035.988
_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  0.456  0.491  0.829  1.0
  Tl  Tl1  1  0.544  0.509  0.171  1.0
  Tl  Tl2  1  0.956  0.509  0.671  1.0
  Tl  Tl3  1  0.044  0.491  0.329  1.0
  Pb  Pb4  1  0.502  0.986  0.824  1.0
  Pb  Pb5  1  0.498  0.014  0.176  1.0
  Pb  Pb6  1  0.002  0.014  0.676  1.0
  Pb  Pb7  1  0.998  0.986  0.324  1.0
  Pb  Pb8  1  0.431  0.744  0.505  1.0
  Pb  Pb9  1  0.569  0.256  0.495  1.0
  Pb  Pb10  1  0.931  0.256  0.995  1.0
  Pb  Pb11  1  0.069  0.744  0.005  1.0
  Br  Br12  1  0.324  0.458  0.584  1.0
  Br  Br13  1  0.676  0.542  0.416  1.0
  Br  Br14  1  0.824  0.542  0.916  1.0
  Br  Br15  1  0.176  0.458  0.084  1.0
  Br  Br16  1  0.652  0.765  0.687  1.0
  Br  Br17  1  0.348  0.235  0.313  1.0
  Br  Br18  1  0.152  0.235  0.813  1.0
  Br  Br19  1  0.848  0.765  0.187  1.0
  Br  Br20  1  0.188  0.767  0.780  1.0
  Br  Br21  1  0.812  0.233  0.220  1.0
  Br  Br22  1  0.688  0.233  0.720  1.0
  Br  Br23  1  0.312  0.767  0.280  1.0
  Br  Br24  1  0.039  0.778  0.502  1.0
  Br  Br25  1  0.961  0.222  0.498  1.0
  Br  Br26  1  0.539  0.222  0.998  1.0
  Br  Br27  1  0.461  0.778  0.002  1.0
  Br  Br28  1  0.837  0.958  0.901  1.0
  Br  Br29  1  0.163  0.042  0.099  1.0
  Br  Br30  1  0.337  0.042  0.599  1.0
  Br  Br31  1  0.663  0.958  0.401  1.0
[/CIF]
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The material structure described by TlPb2Br5 crystallizes in the monoclinic P2_1/c space group. Tl(1) is bonded in a 1-coordinate geometry to one Br(4) and two equivalent Br(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one Br(2), two equivalent Br(3), two equivalent Br(4), and two equivalent Br(5) atoms. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), and two equivalent Br(5) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent Tl(1) and two equivalent Pb(2) atoms. In the second Br site, Br(2) is bonded in a water-like geometry to one Pb(1) and one Pb(2) atom. In the third Br site, Br(3) is bonded in a distorted water-like geometry to one Pb(2) and two equivalent Pb(1) atoms. In the fourth Br site, Br(4) is bonded in a 4-coordinate geometry to one Tl(1), one Pb(2), and two equivalent Pb(1) atoms. In the fifth Br site, Br(5) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of distorted corner and edge-sharing BrPb4 trigonal pyramids. is represented by the CIF file [CIF]
data_TlPb2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.458
_cell_length_b   9.320
_cell_length_c   13.143
_cell_angle_alpha   90.164
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1035.988
_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  0.456  0.491  0.829  1.0
  Tl  Tl1  1  0.544  0.509  0.171  1.0
  Tl  Tl2  1  0.956  0.509  0.671  1.0
  Tl  Tl3  1  0.044  0.491  0.329  1.0
  Pb  Pb4  1  0.502  0.986  0.824  1.0
  Pb  Pb5  1  0.498  0.014  0.176  1.0
  Pb  Pb6  1  0.002  0.014  0.676  1.0
  Pb  Pb7  1  0.998  0.986  0.324  1.0
  Pb  Pb8  1  0.431  0.744  0.505  1.0
  Pb  Pb9  1  0.569  0.256  0.495  1.0
  Pb  Pb10  1  0.931  0.256  0.995  1.0
  Pb  Pb11  1  0.069  0.744  0.005  1.0
  Br  Br12  1  0.324  0.458  0.584  1.0
  Br  Br13  1  0.676  0.542  0.416  1.0
  Br  Br14  1  0.824  0.542  0.916  1.0
  Br  Br15  1  0.176  0.458  0.084  1.0
  Br  Br16  1  0.652  0.765  0.687  1.0
  Br  Br17  1  0.348  0.235  0.313  1.0
  Br  Br18  1  0.152  0.235  0.813  1.0
  Br  Br19  1  0.848  0.765  0.187  1.0
  Br  Br20  1  0.188  0.767  0.780  1.0
  Br  Br21  1  0.812  0.233  0.220  1.0
  Br  Br22  1  0.688  0.233  0.720  1.0
  Br  Br23  1  0.312  0.767  0.280  1.0
  Br  Br24  1  0.039  0.778  0.502  1.0
  Br  Br25  1  0.961  0.222  0.498  1.0
  Br  Br26  1  0.539  0.222  0.998  1.0
  Br  Br27  1  0.461  0.778  0.002  1.0
  Br  Br28  1  0.837  0.958  0.901  1.0
  Br  Br29  1  0.163  0.042  0.099  1.0
  Br  Br30  1  0.337  0.042  0.599  1.0
  Br  Br31  1  0.663  0.958  0.401  1.0
[/CIF]
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