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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004343.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_9004343
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Hydrogen bonding in tunellite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              895
_journal_page_last               902
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'B6 H8 O14 Sr'
_chemical_name_mineral           Tunellite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.05
_cell_angle_gamma                90
_cell_length_a                   14.415
_cell_length_b                   8.213
_cell_length_c                   9.951
_cell_volume                     1075.832
_database_code_amcsd             0005416
_exptl_crystal_density_diffrn    2.374
_cod_original_formula_sum        'Sr B6 H8 O14'
_cod_database_code               9004343
loop_
_space_group_symop_operation_xyz
x,y,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
Sr 0.01990 0.01210 0.00840 -0.00080 0.00850 -0.00080
B1 0.00990 0.00940 0.00870 0.00100 0.00460 -0.00070
B2 0.01330 0.00910 0.00730 -0.00130 0.00530 -0.00150
B3 0.01550 0.01440 0.01020 -0.00070 0.00530 -0.00010
B4 0.01700 0.00940 0.00650 -0.00270 0.00720 0.00110
B5 0.01630 0.01090 0.00820 0.00310 0.00780 0.00270
B6 0.00820 0.01100 0.00790 0.00230 0.00170 0.00070
O1 0.01990 0.01290 0.01100 0.00440 0.01000 0.00550
O2 0.02600 0.01030 0.00830 0.00320 0.00810 -0.00010
Oh3 0.02020 0.04920 0.01690 0.01580 0.00820 0.01160
OW4 0.03270 0.04760 0.01680 0.00090 0.00270 -0.00910
Oh5 0.01400 0.01900 0.02790 0.00080 0.00910 -0.00140
O6 0.02250 0.01000 0.01030 0.00190 0.00840 -0.00160
O7 0.02650 0.00980 0.00840 -0.00550 0.00790 -0.00060
O8 0.02050 0.01280 0.01210 0.00170 0.01070 0.00470
O9 0.02130 0.01130 0.01120 -0.00390 0.01010 -0.00570
O10 0.01430 0.01920 0.00860 0.00740 0.00710 0.00340
O11 0.01720 0.02120 0.00680 0.00600 0.00460 0.00240
OW12 0.03280 0.02140 0.02890 0.00110 0.02260 0.00270
OW13 0.02910 0.03850 0.01830 0.01000 0.00690 0.00790
O14 0.01630 0.00770 0.00380 0.00020 0.00610 0.00060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr 0.16216 0.05603 0.19511 ?
B1 0.19250 0.15480 0.84740 ?
B2 0.19230 0.15900 0.58540 ?
B3 0.04320 0.24890 0.62860 ?
B4 0.19090 0.45300 0.21900 ?
B5 0.25370 0.39160 0.48320 ?
B6 0.25210 0.38810 0.02270 ?
H1 0.05700 0.65900 0.33700 0.05700
H2 0.95000 0.07700 0.20400 0.05700
H3 0.02200 0.16500 0.34000 0.05700
H4 0.03800 0.46100 0.13900 0.05700
H5 0.04500 0.73000 0.08400 0.05700
H6 -0.01300 0.83200 0.13200 0.05700
H7 0.11100 0.63000 0.77400 0.05700
H8 0.10500 0.60400 0.61200 0.05700
O1 0.19330 0.02870 0.95130 ?
O2 0.20110 0.04130 0.48140 ?
O-h3 0.05130 0.68180 0.42740 ?
OW4 0.99960 0.17120 0.23550 ?
O-h5 0.09430 0.53460 0.17590 ?
O6 0.24270 0.80110 0.39950 ?
O7 0.20850 0.34050 0.34090 ?
O8 0.23810 0.78840 0.07970 ?
O9 0.19470 0.35120 0.09930 ?
O10 0.08950 0.21260 0.77400 ?
O11 0.08660 0.20930 0.53380 ?
OW12 0.02210 0.84040 0.06930 ?
OW13 0.14100 0.57940 0.71440 ?
O14 0.22590 0.07940 0.73570 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005416