#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005608.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_9005608
loop_
_publ_author_name
'Martucci, A.'
'Sacerdoti, M.'
'Cruciani, G.'
'Dalconi, C.'
_publ_section_title
;
 In situ time resolved synchrotron powder diffraction study of mordenite
 Sample: T = 830 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              485
_journal_page_last               493
_journal_paper_doi               10.1127/0935-1221/2003/0015-0485
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum
'Al1.85 Fe0.007 H10.002 Na0.547 O25.568 Si10.133'
_chemical_name_mineral           Mordenite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.029
_cell_length_b                   20.308
_cell_length_c                   7.493
_cell_volume                     2743.434
_database_code_amcsd             0006998
_diffrn_ambient_temperature      1103.15
_exptl_crystal_density_diffrn    1.856
_cod_original_formula_sum        'Na.547 O25.568 Si10.133 Al1.85 Fe.007 H10.002'
_cod_database_code               9005608
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-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
NaA 0.00000 0.50000 0.00000 0.54700 0.12300 Na 0
WatA 0.00000 0.50000 0.00000 0.88000 0.12300  O 2
WatB 0.00000 0.55900 0.12500 0.10400 0.09000  O 2
WatC* 0.41000 0.17900 0.25000 0.10700 0.10700 O 2
WatD* 0.50000 0.28800 0.35000 0.13300 0.14200 O 2
SiT1 0.30300 0.07300 0.03800 0.84440 0.05800 Si 0
AlT1 0.30300 0.07300 0.03800 0.15420 0.05800 Al 0
FeT1 0.30300 0.07300 0.03800 0.00060 0.05800 Fe 0
SiT2 0.30800 0.30900 0.03900 0.84440 0.05800 Si 0
AlT2 0.30800 0.30900 0.03900 0.15420 0.05800 Al 0
FeT2 0.30800 0.30900 0.03900 0.00060 0.05800 Fe 0
SiT3 0.08900 0.38700 0.25000 0.84440 0.05800 Si 0
AlT3 0.08900 0.38700 0.25000 0.15420 0.05800 Al 0
FeT3 0.08900 0.38700 0.25000 0.00060 0.05800 Fe 0
SiT4 0.08400 0.22700 0.25000 0.84440 0.05800 Si 0
AlT4 0.08400 0.22700 0.25000 0.15420 0.05800 Al 0
FeT4 0.08400 0.22700 0.25000 0.00060 0.05800 Fe 0
O1 0.11900 0.41300 0.44200 1.00000 0.07900 O 0
O2 0.12000 0.19700 0.42900 1.00000 0.07900 O 0
O3 0.23400 0.12100 0.99300 1.00000 0.07900 O 0
O4 0.08500 0.30600 0.25000 1.00000 0.07900 O 0
O5 0.15800 0.19700 0.75000 1.00000 0.07900 O 0
O6 0.16700 0.42100 0.75000 1.00000 0.07900 O 0
O7 0.23000 0.50000 0.50000 1.00000 0.07900 O 0
O8 0.25000 0.25000 0.50000 1.00000 0.07900 O 0
O9 0.00000 0.41100 0.25000 1.00000 0.07900 O 0
O10 0.00000 0.19400 0.25000 1.00000 0.07900 O 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
;
2023-05-23T09:18:47+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 0006998
