#------------------------------------------------------------------------------
#$Date: 2010-06-10 16:11:07 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000291.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_9000291
loop_
_publ_author_name
'Cooper, W. F.'
'Larsen, F. K.'
'Coppens, P.'
'Giese, R. F.'
_publ_section_title
;
 Electron population analysis of accurate diffraction data. V. Structure and
 one-center charge refinement of the light-atom mineral kernite,
 Na2B4O6(OH)2.3H2O
 Extended L-Shell refinement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              21
_journal_page_last               31
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'B4 H8 Na2 O11'
_chemical_name_mineral           Kernite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.861
_cell_angle_gamma                90
_cell_length_a                   7.0172
_cell_length_b                   9.1582
_cell_length_c                   15.6774
_cell_volume                     953.409
_exptl_crystal_density_diffrn    1.904
_[local]_cod_chemical_formula_sum_orig 'Na2 B4 O11 H8'
_cod_database_code               9000291
_amcsd_database_code             AMCSD#0000299
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Na1 0.02464 0.01462 0.02609 0.00111 0.01582 0.00083
Na2 0.02955 0.01980 0.03234 -0.00129 -0.00454 0.00096
B1 0.01579 0.00858 0.01015 -0.00065 0.00484 -0.00213
B2 0.01007 0.00472 0.00959 0.00018 0.00464 0.00069
B3 0.01007 0.00472 0.00948 0.00018 0.00464 0.00069
B4 0.00898 0.01181 0.01628 0.00077 0.00444 -0.00103
O1 0.02491 0.00565 0.00781 -0.00163 0.00714 -0.00055
O2 0.01564 0.00374 0.00803 -0.00234 0.00314 0.00021
O3 0.00994 0.00931 0.02040 0.00385 0.00574 0.00496
O4 0.00802 0.00378 0.01137 0.00006 0.00304 0.00193
O5 0.01104 0.00892 0.02397 0.00046 0.00953 0.00220
O6 0.01104 0.01857 0.04371 0.00262 0.01293 0.00103
O7 0.05645 0.01168 0.00948 0.01029 0.01308 0.00296
O8 0.03719 0.02566 0.02520 0.00952 0.01527 0.00847
O9 0.02314 0.00608 0.00870 -0.00314 0.00579 -0.00131
O10 0.02600 0.02979 0.01739 0.00890 0.00664 0.00441
O11 0.02464 0.02205 0.01784 -0.00096 0.00090 -0.00158
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.31940 0.46486 0.31097 ?
Na2 0.18559 0.36636 0.07246 ?
B1 0.55295 0.16774 0.42155 ?
B2 0.55325 0.23269 0.26884 ?
B3 0.57400 0.48041 0.19969 ?
B4 0.86821 0.31393 0.24181 ?
O1 0.51259 0.02511 0.39723 ?
O2 0.44033 0.09885 0.24093 ?
O3 0.76728 0.20593 0.26852 ?
O4 0.46498 0.35091 0.20892 ?
O5 0.79154 0.44846 0.21539 ?
O6 0.06226 0.29059 0.24056 ?
O7 0.58495 0.29393 0.01012 ?
O8 0.77557 0.03310 0.06811 ?
O9 0.56538 0.27256 0.36302 ?
O10 0.03886 0.06227 0.41516 ?
O11 0.16732 0.11727 0.07639 ?
H1 0.23670 0.10080 0.13150 0.04939
H2 0.10390 0.19710 0.25090 0.05446
H3 0.95710 0.11130 0.37810 0.05826
H4 0.56520 0.36750 0.04040 0.04179
H5 0.10660 0.02410 0.38170 0.06839
H6 0.71150 0.11290 0.04740 0.04179
H7 0.22430 0.46790 0.49250 0.15958
H8 0.02110 0.08220 0.07730 0.10005