#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015983.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_9015983
loop_
_publ_author_name
'Peters, C. R.'
'Milberg, M. E.'
_publ_section_title
;
 The refined structure of orthorhombic metaboric acid
 Note T = -130 C
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              229
_journal_page_last               234
_journal_volume                  17
_journal_year                    1964
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B H O2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.019
_cell_length_b                   9.703
_cell_length_c                   6.13
_cell_volume                     476.965
_database_code_amcsd             0018657
_exptl_crystal_density_diffrn    1.831
_[local]_cod_chemical_formula_sum_orig 'B O2 H'
_cod_database_code               9015983
_amcsd_formula_title             HBO2
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
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
Bl 0.01336 0.01097 0.01694 -0.00315 0.00000 0.00000
B2 0.01368 0.01097 0.02475 0.00079 0.00000 0.00000
B3 0.01271 0.01145 0.01580 0.00118 0.00000 0.00000
O1 0.01238 0.00525 0.02875 0.00237 0.00000 0.00000
O2 0.00977 0.00954 0.02494 -0.00237 0.00000 0.00000
O3 0.01042 0.01002 0.04169 -0.00315 0.00000 0.00000
O4 0.00977 0.00572 0.05178 0.00118 0.00000 0.00000
O5 0.01238 0.00954 0.03960 -0.00039 0.00000 0.00000
O6 0.01108 0.00859 0.03198 -0.00118 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bl -0.00290 0.17190 0.25000 ?
B2 0.00170 0.41670 0.25000 ?
B3 0.25600 0.29260 0.25000 ?
O1 -0.09090 0.05310 0.25000 ?
O2 -0.08850 0.29430 0.25000 ?
O3 -0.07510 0.54250 0.25000 ?
O4 0.16880 0.17100 0.25000 ?
O5 0.17040 0.41500 0.25000 ?
O6 0.42390 0.29660 0.25000 ?
H1 -0.02900 -0.02100 0.25000 0.00633
H2 -0.16300 0.52200 0.25000 0.00633
H3 0.47100 0.23100 0.25000 0.00633
_journal_paper_doi 10.1107/S0365110X64000597