#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000871.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_9000871
loop_
_publ_author_name
'Giese, R. F.'
'Penna, G.'
_publ_section_title
;
 The crystal structure of sulfoborite, Mg3SO4(B(OH)4)2(OH)F
;
_journal_name_full               'American Mineralogist'
_journal_page_first              255
_journal_page_last               261
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum            'B2 F H9 Mg3 O13 S'
_chemical_name_mineral           Sulfoborite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.132
_cell_length_b                   12.537
_cell_length_c                   7.775
_cell_volume                     987.618
_database_code_amcsd             0000890
_exptl_crystal_density_diffrn    2.439
_cod_original_formula_sum        'B2 Mg3 S F O13 H9'
_cod_database_code               9000871
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
B 0.31860 0.50280 0.08540 ? B 0
Mg1 0.18380 0.25000 0.48490 ? Mg 0
Mg2 0.06870 0.62610 0.25040 ? Mg 0
S 0.48830 0.25000 0.39010 ? S 0
F 0.47000 0.75000 0.14680 ? F 0
O1 0.49390 0.65380 0.50190 ? O 0
O2 0.35380 0.25000 0.31670 ? O 0
O3 0.08510 0.25000 0.24790 ? O 0
O-h4 0.16990 0.40910 0.46740 ? O 0
O-h5 0.18000 0.49680 0.15320 ? O 0
O-h6 0.14960 0.59650 0.49310 ? O 0
O-h7 0.19850 0.75000 0.19850 ? O 0
O-h8 0.40810 0.52410 0.22970 ? O 0
H1 0.14800 0.45600 0.11100 -0.00405 H 0
H2 0.17500 0.42600 0.37500 0.00773 H 0
H3 0.35500 0.36200 0.04700 -0.00304 H 0
H4 0.39500 0.49400 0.29800 0.00190 H 0
H5 0.22900 0.75000 0.25400 -0.01773 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:39:26+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
;
2024-08-02T12:19:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh4' -> 'O-h4'
'Oh5' -> 'O-h5'
'Oh6' -> 'O-h6'
'Oh7' -> 'O-h7'
'Oh8' -> 'O-h8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000890
