#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016969.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_9016969
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 = 150 C, Phase C, 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            'Al4 Ca1.941 H8 O20 Si4'
_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            4
_cell_length_a                   13.9014
_cell_length_b                   8.9469
_cell_length_c                   13.9697
_cell_volume                     1737.474
_database_code_amcsd             0020101
_diffrn_ambient_temperature      423.15
_exptl_crystal_density_diffrn    2.394
_cod_data_source_file            inputs/fixed/downloads/05/05600.cif
_cod_data_source_block           05600
_cod_original_formula_sum        'Si4 Al4 O20 Ca1.941 H8'
_cod_database_code               9016969
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1 0.06100 0.24240 0.75020 1.00000 0.02030 Si 0
Si2 0.63090 0.75530 0.75160 1.00000 0.02070 Si 0
Si3 0.15080 0.38800 0.46350 1.00000 0.01890 Si 0
Si4 0.64930 0.39530 0.96730 1.00000 0.01910 Si 0
Al1 0.99790 0.99810 0.18050 1.00000 0.02060 Al 0
Al2 0.49470 0.00830 0.38790 1.00000 0.02100 Al 0
Al3 0.71370 0.35410 0.39230 1.00000 0.01870 Al 0
Al4 0.21420 0.36300 0.89480 1.00000 0.02080 Al 0
O1 0.98500 0.33610 0.68690 1.00000 0.03200 O 0
O2 0.49010 0.33980 0.17420 1.00000 0.02700 O 0
O3 0.55250 0.88640 0.76900 1.00000 0.02700 O 0
O4 0.07930 0.90410 0.25740 1.00000 0.02800 O 0
O5 0.11830 0.11580 0.69010 1.00000 0.03100 O 0
O6 0.62830 0.14060 0.19510 1.00000 0.03400 O 0
O7 0.16640 0.21750 0.50100 1.00000 0.02600 O 0
O8 0.67590 0.22940 0.00420 1.00000 0.03200 O 0
O9 0.25510 0.96490 0.58610 1.00000 0.02400 O 0
O10 0.74710 0.95650 0.06840 1.00000 0.02600 O 0
O11 0.11730 0.99740 0.94490 1.00000 0.02900 O 0
O12 0.59910 0.01180 0.45740 1.00000 0.03100 O 0
O13 0.79730 0.23780 0.34260 1.00000 0.03300 O 0
O14 0.31850 0.28200 0.85130 1.00000 0.03200 O 0
O15 0.07940 0.36740 0.37270 1.00000 0.02400 O 0
O16 0.55940 0.38660 0.89730 1.00000 0.02900 O 0
Ca1 0.07200 0.08860 0.38450 1.00000 0.03310 Ca 0
Ca2A 0.86180 0.33100 0.82470 0.79100 0.03110 Ca 0
Ca2B 0.84040 0.24000 0.89350 0.15000 0.03000 Ca 0
Wat1 0.24370 0.86400 0.82070 1.00000 0.05700 O 2
Wat2 0.74140 0.88400 0.31880 1.00000 0.07100 O 2
Wat3 0.07030 0.85700 0.49000 1.00000 0.04700 O 2
Wat4 0.94330 0.12940 0.49720 1.00000 0.06200 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
;
2023-05-10T18:57:34+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 0020101
