#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/68/9006829.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_9006829
loop_
_publ_author_name
'Comodi, P.'
'Zanazzi, P. F.'
_publ_section_title
;
 Structural thermal behavior of paragonite and its dehydroxylate:
 a high-temperature single-crystal study
 Sample: Dehydroxylate phase at T = 25 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              377
_journal_page_last               385
_journal_paper_doi               10.1007/s002690000085
_journal_volume                  27
_journal_year                    2000
_chemical_formula_structural     NaAl2(AlSi3)O11
_chemical_formula_sum            'Al3 Na O11 Si3'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.70
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.182
_cell_length_b                   9.117
_cell_length_c                   19.550
_cell_volume                     922.601
_database_code_amcsd             0008411
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.622
_cod_original_formula_sum        'Na Al3 Si3 O11'
_cod_database_code               9006829
_amcsd_formula_title             NaAl2(AlSi3)O11
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
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
Na 0.00000 0.09090 0.25000 1.00000 0.08200 Na 0
AlM2 0.27740 0.09370 0.00020 1.00000 0.02280 Al 0
AlT1 0.94140 0.43080 0.14150 0.25000 0.02320 Al 0
SiT1 0.94140 0.43080 0.14150 0.75000 0.02320 Si 0
AlT2 0.41920 0.25470 0.14140 0.25000 0.02500 Al 0
SiT2 0.41920 0.25470 0.14140 0.75000 0.02500 Si 0
O1 0.97840 0.46160 0.05860 1.00000 0.02500 O 0
O2 0.33600 0.24430 0.05850 1.00000 0.02700 O 0
O3 0.36740 0.09090 0.17550 1.00000 0.03000 O 0
O4 0.72120 0.30530 0.15740 1.00000 0.03400 O 0
O5 0.22300 0.37460 0.17690 1.00000 0.03000 O 0
Or 0.00000 0.00000 0.00000 1.00000 0.05500 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
;
2023-05-18T08:41:56+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 0008411
