#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011485.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_9011485
loop_
_publ_author_name
'Alberti, A.'
'Sabelli, C.'
_publ_section_title
;
 Statistical and true symmetry of ferrierite:
 possible absence of straight T-O-T bridging bonds
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              249
_journal_page_last               256
_journal_volume                  178
_journal_year                    1987
_chemical_compound_source        'Monastir, Sardinia, Italy'
_chemical_formula_sum            'Al2.28 H26.328 K0.82 Mg O47.56 Si15.72'
_chemical_name_mineral           Ferrierite-Mg
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2310
_cell_length_b                   14.145
_cell_length_c                   7.499
_cell_volume                     2039.897
_database_code_amcsd             0010964
_exptl_crystal_density_diffrn    2.188
_cod_data_source_file            09972.cif
_cod_data_source_block           global
_cod_original_formula_sum        'K.82 Mg (Si15.72 Al2.28) O47.56 H26.328'
_cod_database_code               9011485
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-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
K 0.42540 0.00000 0.00000 0.41000 0.07346 K 0
Mg 0.00000 0.00000 0.50000 1.00000 0.03546 Mg 0
Si1 0.15500 0.00000 0.00000 0.88000 0.01646 Si 0
Al1 0.15500 0.00000 0.00000 0.12000 0.01646 Al 0
Si2 0.08380 0.20230 0.00000 0.69000 0.01393 Si 0
Al2 0.08380 0.20230 0.00000 0.31000 0.01393 Al 0
Si3 0.27150 0.00000 0.29220 0.88000 0.02026 Si 0
Al3 0.27150 0.00000 0.29220 0.12000 0.02026 Al 0
Si4 0.32310 0.20260 0.20690 0.96000 0.01520 Si 0
Al4 0.32310 0.20260 0.20690 0.04000 0.01520 Al 0
O1 0.00000 0.21580 0.00000 1.00000 0.03293 O 0
O2 0.24950 0.00000 0.50000 1.00000 0.03673 O 0
O3 0.10290 0.08920 0.00000 1.00000 0.05066 O 0
O4 0.20190 0.00000 0.17770 1.00000 0.06079 O 0
O5 0.25000 0.25000 0.25000 1.00000 0.05066 O 0
O6 0.15640 0.28130 0.50000 1.00000 0.04053 O 0
O7 0.11510 0.25050 0.18220 1.00000 0.03800 O 0
O8 0.32090 0.09120 0.24700 1.00000 0.04433 O 0
Wat1 0.00000 0.00000 0.23510 1.00000 0.04306 O 2
Wat2 0.09820 0.06680 0.50000 0.50000 0.06459 O 2
Wat3 0.04580 0.13290 0.50000 0.50000 0.13298 O 2
Wat4 0.00000 0.42120 0.20710 0.50000 0.32296 O 2
Wat5 0.00000 0.65680 0.36700 0.50000 0.21024 O 2
Wat6 0.05380 0.50000 0.25640 0.39000 0.07346 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:32+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 0010964
_cod_duplicate_entry 9008378
