#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007979.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007979
loop_
_publ_author_name
'Yakubovich, O. V.'
'Mochenova, N. N.'
'Dimitrova, O. V.'
'Massa, W.'
_publ_section_title
;
 Reinvestigation of the Pb2[B5O9]Br structure based on single-crystal data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i127
_journal_page_last               i130
_journal_paper_doi               10.1107/S1600536804023232
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     Pb2[B5O9]Br
_chemical_formula_sum            'B5 Br O9 Pb2'
_space_group_IT_number           34
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.4935
_cell_length_b                   11.4717
_cell_length_c                   6.5297
_cell_formula_units_Z            4
_cell_volume                     860.941
_exptl_crystal_density_diffrn    5.342
_cod_original_formula_sum        'Pb2 B5 O9 Br'
_cod_database_code               9007979
loop_
_symmetry_equiv_pos_as_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
_cod_duplicate_entry 2204579
