#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016968.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_9016968
loop_
_publ_author_name
'Wadoski-Romeijn E'
'Armbruster, T.'
_publ_section_title
;
 Topotactic transformation and dehydration of the zeolite gismondine
 to a novel Ca feldspar structure
 Note: T = 75 C, Phase B, Path 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1988
_journal_page_last               1997
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Rio Pian del Foco, Genova province, Italy'
_chemical_formula_sum            'Al2 Ca H6 O11 Si2'
_chemical_name_mineral           Gismondine
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6801
_cell_length_b                   10.4670
_cell_length_c                   13.8667
_cell_volume                     1985.567
_database_code_amcsd             0020100
_diffrn_ambient_temperature      348.15
_exptl_crystal_density_diffrn    2.223
_cod_data_source_file            inputs/fixed/downloads/05/05599.cif
_cod_data_source_block           05599
_cod_original_formula_sum        'Si2 Al2 O11 Ca H6'
_cod_database_code               9016968
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Si1 0.90290 0.75780 0.25273 0.00860 Si 0
Si2 0.83250 0.03170 0.48595 0.00970 Si 0
Si3 0.56820 0.76060 0.25274 0.00890 Si 0
Si4 0.66629 0.53130 0.51577 0.01030 Si 0
Al1 0.73790 0.78120 0.41390 0.01070 Al 0
Al2 0.00516 0.50790 0.17250 0.00890 Al 0
Al3 0.50578 0.50830 0.35490 0.00870 Al 0
Al4 0.72670 0.71400 0.09600 0.01110 Al 0
O1 0.61590 0.70230 0.15730 0.01900 O 0
O2 0.95920 0.89380 0.24040 0.01550 O 0
O3 0.90260 0.98230 0.57190 0.01940 O 0
O4 0.58580 0.54360 0.59900 0.02240 O 0
O5 0.82680 0.76190 0.16460 0.02050 O 0
O6 0.61690 0.48700 0.41470 0.01830 O 0
O7 0.88460 0.04870 0.38360 0.01800 O 0
O8 0.49130 0.65800 0.29970 0.01710 O 0
O9 0.64840 0.80460 0.32860 0.01990 O 0
O10 0.84870 0.74900 0.35720 0.01920 O 0
O11 0.71720 0.67140 0.50510 0.01820 O 0
O12 0.97680 0.64100 0.24240 0.01980 O 0
O13 0.49770 0.38580 0.27440 0.01910 O 0
O14 0.75150 0.43160 0.54400 0.01880 O 0
O15 0.77510 0.16030 0.51440 0.01770 O 0
O16 0.74700 0.92150 0.48560 0.01810 O 0
Ca1 0.31733 0.69970 0.34687 0.02390 Ca 0
Ca2 0.87857 0.95990 0.08605 0.02280 Ca 0
Wat1 0.13940 0.68790 0.34410 0.03160 O 2
Wat2 0.25730 0.51500 0.26190 0.03300 O 2
Wat3 0.38340 0.90040 0.37610 0.03100 O 2
Wat4 0.29110 0.78760 0.18110 0.05500 O 2
Wat5 0.94020 0.84320 -0.04430 0.07200 O 2
Wat6 0.02370 0.06400 0.04870 0.07100 O 2
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
;
2023-05-10T18:57:33+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020100
