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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000291.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_formula_units_Z            4
_cell_volume                     953.409
_database_code_amcsd             0000300
_exptl_crystal_density_diffrn    1.904
_cod_original_formula_sum        'Na2 B4 O11 H8'
_cod_database_code               9000291
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000300
