#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016970.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_9016970
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, Path 2
;
_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            'Al Ca0.44 H4.09 O6.045 Si'
_chemical_name_mineral           Gismondine
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.97
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.790
_cell_length_b                   10.437
_cell_length_c                   9.790
_cell_volume                     1000.182
_database_code_amcsd             0020102
_diffrn_ambient_temperature      348.15
_exptl_crystal_density_diffrn    2.305
_cod_data_source_file            inputs/fixed/downloads/05/05601.cif
_cod_data_source_block           05601
_cod_original_formula_sum        'Si Al Ca.44 O6.045 H4.09'
_cod_database_code               9016970
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
Si 0.06981 0.35773 0.34690 1.00000 0.01340 Si 0
Al 0.10332 0.11131 0.16930 1.00000 0.01400 Al 0
Ca1 0.30470 -0.08540 0.33130 0.25400 0.03620 Ca 0
Ca2 -0.09470 0.16120 0.55440 0.18600 0.03610 Ca 0
O1 -0.03690 0.46290 0.28570 1.00000 0.02770 O 0
O2 0.05280 0.34190 0.50790 1.00000 0.03020 O 0
O3 0.03100 0.22100 0.28000 1.00000 0.02670 O 0
O4 0.27840 0.09680 0.19540 1.00000 0.03070 O 0
Wat1 0.22610 -0.28200 0.41240 0.39500 0.07600 O 2
Wat2 -0.02980 0.05900 0.51030 0.60000 0.12900 O 2
Wat3 -0.16210 -0.03030 0.49800 0.41000 0.09900 O 2
Wat4 0.27600 -0.14900 0.29600 0.51000 0.17000 O 2
Wat5 0.24500 -0.23900 0.30900 0.13000 0.03200 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 0020102
