#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$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_formula_units_Z            4
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Sr 0.16216 0.05603 0.19511 ? Sr 0
B1 0.19250 0.15480 0.84740 ? B 0
B2 0.19230 0.15900 0.58540 ? B 0
B3 0.04320 0.24890 0.62860 ? B 0
B4 0.19090 0.45300 0.21900 ? B 0
B5 0.25370 0.39160 0.48320 ? B 0
B6 0.25210 0.38810 0.02270 ? B 0
H1 0.05700 0.65900 0.33700 0.05700 H 0
H2 0.95000 0.07700 0.20400 0.05700 H 0
H3 0.02200 0.16500 0.34000 0.05700 H 0
H4 0.03800 0.46100 0.13900 0.05700 H 0
H5 0.04500 0.73000 0.08400 0.05700 H 0
H6 -0.01300 0.83200 0.13200 0.05700 H 0
H7 0.11100 0.63000 0.77400 0.05700 H 0
H8 0.10500 0.60400 0.61200 0.05700 H 0
O1 0.19330 0.02870 0.95130 ? O 0
O2 0.20110 0.04130 0.48140 ? O 0
O-h3 0.05130 0.68180 0.42740 ? O 0
OW4 0.99960 0.17120 0.23550 ? O 0
O-h5 0.09430 0.53460 0.17590 ? O 0
O6 0.24270 0.80110 0.39950 ? O 0
O7 0.20850 0.34050 0.34090 ? O 0
O8 0.23810 0.78840 0.07970 ? O 0
O9 0.19470 0.35120 0.09930 ? O 0
O10 0.08950 0.21260 0.77400 ? O 0
O11 0.08660 0.20930 0.53380 ? O 0
OW12 0.02210 0.84040 0.06930 ? O 0
OW13 0.14100 0.57940 0.71440 ? O 0
O14 0.22590 0.07940 0.73570 ? O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:58+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:33+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh3' -> 'O-h3'
'Oh5' -> 'O-h5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005416
