#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/08/1010879.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010879
_chemical_name_systematic          'METABORIC ACID - ORTHORHOMBIC FORM'
_chemical_formula_structural       '(H B O2)'
_chemical_formula_sum            'B H O2'
_[local]_cod_chemical_formula_sum_orig 'H B O2'
_publ_section_title
;
The structure of orthorhombic metaboric acid, H B O~2~ ($-alpha)
;
loop_
_publ_author_name                  'TAZAKI, H'
_journal_name_full
;
Journal of Science of the Hiroshima University, Series A: Mathematics,
Physics, Chemistry
;
_journal_coden_ASTM                JSHAAO
_journal_volume                    10
_journal_year                      1940
_journal_page_first                55
_journal_page_last                 61
_cell_length_a                     8.015
_cell_length_b                     9.679
_cell_length_c                     6.244
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       484.4
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  B3+    3.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  O1    O2-    4 c -0.079 0.055 0.25 1.  0 d
  O2    O2-    4 c -0.082 0.297 0.25 1.  0 d
  O3    O2-    4 c -0.079 0.539 0.25 1.  0 d
  O4    O2-    4 c 0.177 0.178 0.25 1.  0 d
  O5    O2-    4 c 0.177 0.416 0.25 1.  0 d
  O6    O2-    4 c 0.435 0.297 0.25 1.  0 d
  B1    B3+    4 c 0.009 0.176 0.25 1.  0 d
  B2    B3+    4 c 0.009 0.418 0.25 1.  0 d
  B3    B3+    4 c 0.264 0.297 0.25 1.  0 d
  H1    H1+    4 c 0.507 0.425 0.25 1.  0 d
  H2    H1+    4 c 0.507 0.169 0.25 1.  0 d
  H3    H1+    4 c 0.75 0.547 0.25 1.  0 d
_cod_database_code 1010879
