data_global
_amcsd_formula_title 'Pb2[B5O9]Br'
loop_
_publ_author_name
'Yakubovich O V'
'Mochenova N N'
'Dimitrova O V'
'Massa W'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 60 
_journal_year 2004
_journal_page_first i127
_journal_page_last i130
_publ_section_title
;
 Reinvestigation of the Pb2[B5O9]Br structure based on single-crystal data
;
_database_code_amcsd 0010437
_chemical_formula_sum 'Pb2 B5 O9 Br'
_cell_length_a 11.4935
_cell_length_b 11.4717
_cell_length_c 6.5297
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 860.941
_exptl_crystal_density_diffrn      5.342
_symmetry_space_group_name_H-M 'P n n 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1   0.25762   0.04280   0.00433   0.01489
Pb2   0.02631   0.23505  -0.66205   0.01614
B1   0.27060   0.32170  -0.79500   0.00800
B2   0.18030   0.30090  -0.14600   0.01200
B3   0.28640   0.21800  -0.46000   0.01000
B4   0.45560   0.23540  -0.68300   0.01100
B5   0.25130   0.49500  -0.01900   0.00900
O1   0.23760   0.31350  -0.57840   0.00300
O2   0.20840   0.42480  -0.17300   0.01080
O3   0.27170   0.22560  -0.24480   0.00790
O4   0.06860   0.27530  -0.23980   0.01700
O5   0.27900   0.44870  -0.83500   0.01500
O6   0.38270   0.26160  -0.83570   0.00920
O7   0.17850   0.26980  -0.92310   0.00460
O8   0.41680   0.21100  -0.49210   0.00900
O9   0.23390   0.11030  -0.55770   0.01060
Br1   0.00000   0.00000  -0.90810   0.02890
Br2   0.00000   0.50000  -0.64760   0.02590
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 0.01720 0.01700 0.01050 0.00110 0.00100 0.00040
Pb2 0.01870 0.01790 0.01180 -0.00130 0.00340 0.00000
Br1 0.02020 0.01540 0.05110 -0.00110 0.00000 0.00000
Br2 0.01880 0.01790 0.04110 0.00020 0.00000 0.00000