#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000459.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_9000459
loop_
_publ_author_name
'Dal Negro, A.'
'Pozas, J. M. M.'
'Ungaretti, L.'
_publ_section_title
;
 The crystal structure of ameghinite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              879
_journal_page_last               883
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'B3 H4 Na O7'
_chemical_name_mineral           Ameghinite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.4
_cell_angle_gamma                90
_cell_length_a                   18.428
_cell_length_b                   9.882
_cell_length_c                   6.326
_cell_volume                     1115.807
_exptl_crystal_density_diffrn    2.041
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_470'
_[local]_cod_chemical_formula_sum_orig 'Na B3 O7 H4'
_cod_database_code               9000459
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.17300 0.23800 0.10320 0.02077
B1 0.34120 0.17160 0.44140 0.01355
B2 0.40280 0.39870 0.49590 0.01444
B3 0.47780 0.19940 0.48280 0.01418
O-h1 0.54940 0.15750 0.49640 0.02052
O-h2 0.30110 0.16060 0.21500 0.01634
O-h3 0.30580 0.10160 0.59290 0.01710
O-h4 0.39860 0.53520 0.51640 0.02039
O5 0.47010 0.34010 0.48120 0.01874
O6 0.34370 0.31960 0.49900 0.01900
O7 0.41940 0.11770 0.48000 0.01596
H1 0.56100 0.05900 0.50500 0.03800
H2 0.30300 0.06500 0.17100 0.03800
H3 0.25200 0.13000 0.56000 0.03800
H4 0.44700 0.58100 0.51700 0.03800
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
Na 0.01801 0.02444 0.02413 0.00493 0.00896 0.00115
B1 0.00865 0.00965 0.02090 -0.00004 0.00224 0.00061
B2 0.01535 0.01465 0.01355 0.00092 0.00394 0.00226
B3 0.01270 0.01703 0.01543 -0.00257 0.00605 -0.00217
Oh1 0.01199 0.01377 0.03619 0.00203 0.00647 0.00310
Oh2 0.01401 0.01721 0.01655 -0.00158 0.00298 0.00167
Oh3 0.01453 0.01543 0.01976 -0.00337 0.00243 0.00078
Oh4 0.01514 0.01321 0.03645 0.00345 0.01005 0.00982
O5 0.01104 0.01134 0.03093 0.00066 0.00255 0.00396
O6 0.01154 0.01156 0.03057 0.00080 0.00193 -0.00186
O7 0.01175 0.01180 0.02642 0.00189 0.00678 0.00545