#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011162.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_9011162
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
'Ulbrich, H. H.'
_publ_section_title
;
 Structural chemistry of borosilicates. I. Garrelsite, NaBa3Si2B7O16(OH)4, a
 silicoborate with the pentaborate [B5O12]9- polyanion
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              824
_journal_page_last               832
_journal_paper_doi               10.1107/S0567740876004019
_journal_volume                  32
_journal_year                    1976
_chemical_compound_source        'South Ouray, Utah'
_chemical_formula_sum            'B7 Ba3 H4 Na O20 Si2'
_chemical_name_mineral           Garrelsite
_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                 114.21
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.639
_cell_length_b                   8.466
_cell_length_c                   13.438
_cell_volume                     1518.946
_database_code_amcsd             0009552
_exptl_crystal_density_diffrn    3.896
_cod_original_formula_sum        'Na Ba3 Si2 B7 O20 H4'
_cod_database_code               9011162
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.25000 -0.25000 0.50000 0.01475 Na 0
Ba1 0.00000 0.59316 0.25000 0.00864 Ba 0
Ba2 0.20878 0.06623 0.69714 0.00764 Ba 0
Si 0.36481 0.10344 0.49211 0.00510 Si 0
B1 0.44136 -0.18705 0.46699 0.00627 B 0
B2 0.15777 0.15868 0.38052 0.00579 B 0
B3 0.08095 -0.05896 0.44539 0.00705 B 0
B4 0.00000 0.01509 0.25000 0.00600 B 0
O1 0.04806 0.31989 0.53726 0.00798 O 0
O2 0.38512 -0.08553 0.51380 0.00764 O 0
O3 0.09432 -0.14939 0.53367 0.00769 O 0
O4 0.01130 -0.09158 0.34249 0.00773 O 0
O5 0.35920 0.17100 0.60324 0.00754 O 0
O6 0.14845 0.06169 0.46626 0.00797 O 0
O7 0.23914 0.36016 0.61444 0.00708 O 0
O8 0.09008 0.10786 0.27316 0.00660 O 0
O-H1 0.18539 -0.30397 0.31420 0.00675 O 1
O-H2 0.41549 -0.13809 0.35321 0.00825 O 1
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
;
2023-05-10T18:53:01+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
;
2024-08-02T12:21:38+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009552
