The material described by Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted L-shaped geometry to one O(1), one O(2), one Br(2), and two equivalent Br(3) atoms. In the second Pb site, Pb(2) is bonded in a distorted L-shaped geometry to one O(2), one O(3), one Br(1), one Br(2), and one Br(5) atom. In the third Pb site, Pb(3) is bonded in a 2-coordinate geometry to one O(1), one O(4), one Br(1), one Br(4), and two equivalent Br(2) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), one Br(1), one Br(2), and one Br(5) atom. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(3), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Pb(1), one Pb(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Pb(2), one Pb(4), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pb(3), two equivalent Pb(4), and one Si(1) atom. There are five inequivalent Br sites. In the first Br site, Br(5) is bonded in a 4-coordinate geometry to two equivalent Pb(2) and two equivalent Pb(4) atoms. In the second Br site, Br(1) is bonded in a T-shaped geometry to one Pb(2), one Pb(3), and one Pb(4) atom. In the third Br site, Br(2) is bonded in a 5-coordinate geometry to one Pb(1), one Pb(2), one Pb(4), and two equivalent Pb(3) atoms. In the fourth Br site, Br(3) is bonded in an L-shaped geometry to two equivalent Pb(1) atoms. In the fifth Br site, Br(4) is bonded in a linear geometry to two equivalent Pb(3) atoms. is represented by the CIF card [CIF]
data_SiPb4(BrO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.501
_cell_length_b   8.575
_cell_length_c   9.195
_cell_angle_alpha   87.870
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1300.151
_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
  Si  Si0  1  0.149  0.142  0.369  1.0
  Si  Si1  1  0.351  0.642  0.369  1.0
  Si  Si2  1  0.649  0.358  0.631  1.0
  Si  Si3  1  0.851  0.858  0.631  1.0
  Pb  Pb4  1  0.256  0.421  0.120  1.0
  Pb  Pb5  1  0.744  0.579  0.880  1.0
  Pb  Pb6  1  0.297  0.986  0.560  1.0
  Pb  Pb7  1  0.203  0.486  0.560  1.0
  Pb  Pb8  1  0.703  0.014  0.440  1.0
  Pb  Pb9  1  0.244  0.921  0.120  1.0
  Pb  Pb10  1  0.517  0.197  0.832  1.0
  Pb  Pb11  1  0.035  0.143  0.650  1.0
  Pb  Pb12  1  0.535  0.357  0.350  1.0
  Pb  Pb13  1  0.965  0.857  0.350  1.0
  Pb  Pb14  1  0.017  0.303  0.168  1.0
  Pb  Pb15  1  0.797  0.514  0.440  1.0
  Pb  Pb16  1  0.465  0.643  0.650  1.0
  Pb  Pb17  1  0.756  0.079  0.880  1.0
  Pb  Pb18  1  0.983  0.697  0.832  1.0
  Pb  Pb19  1  0.483  0.803  0.168  1.0
  Br  Br20  1  0.152  0.866  0.725  1.0
  Br  Br21  1  0.888  0.616  0.129  1.0
  Br  Br22  1  0.612  0.116  0.129  1.0
  Br  Br23  1  0.652  0.634  0.275  1.0
  Br  Br24  1  0.378  0.161  0.179  1.0
  Br  Br25  1  0.112  0.384  0.871  1.0
  Br  Br26  1  0.878  0.339  0.821  1.0
  Br  Br27  1  0.848  0.134  0.275  1.0
  Br  Br28  1  0.622  0.839  0.821  1.0
  Br  Br29  1  0.122  0.661  0.179  1.0
  Br  Br30  1  0.388  0.884  0.871  1.0
  Br  Br31  1  0.000  0.000  0.000  1.0
  Br  Br32  1  0.348  0.366  0.725  1.0
  Br  Br33  1  0.500  0.500  0.000  1.0
  Br  Br34  1  0.000  0.500  0.500  1.0
  Br  Br35  1  0.500  0.000  0.500  1.0
  O  O36  1  0.842  0.742  0.778  1.0
  O  O37  1  0.291  0.489  0.354  1.0
  O  O38  1  0.658  0.242  0.778  1.0
  O  O39  1  0.709  0.511  0.646  1.0
  O  O40  1  0.172  0.224  0.523  1.0
  O  O41  1  0.328  0.724  0.523  1.0
  O  O42  1  0.949  0.899  0.622  1.0
  O  O43  1  0.449  0.601  0.378  1.0
  O  O44  1  0.791  0.011  0.646  1.0
  O  O45  1  0.209  0.989  0.354  1.0
  O  O46  1  0.551  0.399  0.622  1.0
  O  O47  1  0.672  0.276  0.477  1.0
  O  O48  1  0.158  0.258  0.222  1.0
  O  O49  1  0.828  0.776  0.477  1.0
  O  O50  1  0.051  0.101  0.378  1.0
  O  O51  1  0.342  0.758  0.222  1.0
[/CIF]
.
The material described by Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted L-shaped geometry to one O(1), one O(2), one Br(2), and two equivalent Br(3) atoms. In the second Pb site, Pb(2) is bonded in a distorted L-shaped geometry to one O(2), one O(3), one Br(1), one Br(2), and one Br(5) atom. In the third Pb site, Pb(3) is bonded in a 2-coordinate geometry to one O(1), one O(4), one Br(1), one Br(4), and two equivalent Br(2) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(3), two equivalent O(4), one Br(1), one Br(2), and one Br(5) atom. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pb(1), one Pb(3), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Pb(1), one Pb(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Pb(2), one Pb(4), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Pb(3), two equivalent Pb(4), and one Si(1) atom. There are five inequivalent Br sites. In the first Br site, Br(5) is bonded in a 4-coordinate geometry to two equivalent Pb(2) and two equivalent Pb(4) atoms. In the second Br site, Br(1) is bonded in a T-shaped geometry to one Pb(2), one Pb(3), and one Pb(4) atom. In the third Br site, Br(2) is bonded in a 5-coordinate geometry to one Pb(1), one Pb(2), one Pb(4), and two equivalent Pb(3) atoms. In the fourth Br site, Br(3) is bonded in an L-shaped geometry to two equivalent Pb(1) atoms. In the fifth Br site, Br(4) is bonded in a linear geometry to two equivalent Pb(3) atoms. is represented by the CIF card [CIF]
data_SiPb4(BrO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.501
_cell_length_b   8.575
_cell_length_c   9.195
_cell_angle_alpha   87.870
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1300.151
_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
  Si  Si0  1  0.149  0.142  0.369  1.0
  Si  Si1  1  0.351  0.642  0.369  1.0
  Si  Si2  1  0.649  0.358  0.631  1.0
  Si  Si3  1  0.851  0.858  0.631  1.0
  Pb  Pb4  1  0.256  0.421  0.120  1.0
  Pb  Pb5  1  0.744  0.579  0.880  1.0
  Pb  Pb6  1  0.297  0.986  0.560  1.0
  Pb  Pb7  1  0.203  0.486  0.560  1.0
  Pb  Pb8  1  0.703  0.014  0.440  1.0
  Pb  Pb9  1  0.244  0.921  0.120  1.0
  Pb  Pb10  1  0.517  0.197  0.832  1.0
  Pb  Pb11  1  0.035  0.143  0.650  1.0
  Pb  Pb12  1  0.535  0.357  0.350  1.0
  Pb  Pb13  1  0.965  0.857  0.350  1.0
  Pb  Pb14  1  0.017  0.303  0.168  1.0
  Pb  Pb15  1  0.797  0.514  0.440  1.0
  Pb  Pb16  1  0.465  0.643  0.650  1.0
  Pb  Pb17  1  0.756  0.079  0.880  1.0
  Pb  Pb18  1  0.983  0.697  0.832  1.0
  Pb  Pb19  1  0.483  0.803  0.168  1.0
  Br  Br20  1  0.152  0.866  0.725  1.0
  Br  Br21  1  0.888  0.616  0.129  1.0
  Br  Br22  1  0.612  0.116  0.129  1.0
  Br  Br23  1  0.652  0.634  0.275  1.0
  Br  Br24  1  0.378  0.161  0.179  1.0
  Br  Br25  1  0.112  0.384  0.871  1.0
  Br  Br26  1  0.878  0.339  0.821  1.0
  Br  Br27  1  0.848  0.134  0.275  1.0
  Br  Br28  1  0.622  0.839  0.821  1.0
  Br  Br29  1  0.122  0.661  0.179  1.0
  Br  Br30  1  0.388  0.884  0.871  1.0
  Br  Br31  1  0.000  0.000  0.000  1.0
  Br  Br32  1  0.348  0.366  0.725  1.0
  Br  Br33  1  0.500  0.500  0.000  1.0
  Br  Br34  1  0.000  0.500  0.500  1.0
  Br  Br35  1  0.500  0.000  0.500  1.0
  O  O36  1  0.842  0.742  0.778  1.0
  O  O37  1  0.291  0.489  0.354  1.0
  O  O38  1  0.658  0.242  0.778  1.0
  O  O39  1  0.709  0.511  0.646  1.0
  O  O40  1  0.172  0.224  0.523  1.0
  O  O41  1  0.328  0.724  0.523  1.0
  O  O42  1  0.949  0.899  0.622  1.0
  O  O43  1  0.449  0.601  0.378  1.0
  O  O44  1  0.791  0.011  0.646  1.0
  O  O45  1  0.209  0.989  0.354  1.0
  O  O46  1  0.551  0.399  0.622  1.0
  O  O47  1  0.672  0.276  0.477  1.0
  O  O48  1  0.158  0.258  0.222  1.0
  O  O49  1  0.828  0.776  0.477  1.0
  O  O50  1  0.051  0.101  0.378  1.0
  O  O51  1  0.342  0.758  0.222  1.0
[/CIF]
.