#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/68/9006828.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_9006828
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 2: T = 600 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_sum
'Al3.07 Ba0.01 Ca0.01 Fe0.01 H2 K0.07 Mg0.02 Mn0.001 Na0.91 O12 Si2.92 Ti0.005'
_chemical_name_mineral           Paragonite
_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                 92.96
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.190
_cell_length_b                   9.011
_cell_length_c                   19.603
_cell_volume                     915.552
_database_code_amcsd             0008410
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    2.798
_cod_original_formula_sum
'(Na.91 K.07 Ca.01 Ba.01) Al3.07 Ti.005 Fe.01 Mn.001 Mg.02 Si2.92 O12 H2'
_cod_database_code               9006828
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 0.09610 0.25000 0.91000 0.11400 Na 0
K 0.00000 0.09610 0.25000 0.07000 0.11400 K 0
Ca 0.00000 0.09610 0.25000 0.01000 0.11400 Ca 0
Ba 0.00000 0.09610 0.25000 0.01000 0.11400 Ba 0
AlM2 0.25330 0.08440 0.00000 0.99500 0.02900 Al 0
TiM2 0.25330 0.08440 0.00000 0.00250 0.02900 Ti 0
FeM2 0.25330 0.08440 0.00000 0.00500 0.02900 Fe 0
MnM2 0.25330 0.08440 0.00000 0.00050 0.02900 Mn 0
MgM2 0.25330 0.08440 0.00000 0.01000 0.02900 Mg 0
AlT1 0.94030 0.42900 0.13920 0.27000 0.03000 Al 0
SiT1 0.94030 0.42900 0.13920 0.73000 0.03000 Si 0
AlT2 0.42640 0.25760 0.13910 0.27000 0.03100 Al 0
SiT2 0.42640 0.25760 0.13910 0.73000 0.03100 Si 0
O1 0.95600 0.44530 0.05480 1.00000 0.03100 O 0
O2 0.37250 0.25080 0.05540 1.00000 0.03300 O 0
O3 0.37370 0.09200 0.17200 1.00000 0.04200 O 0
O4 0.72510 0.30650 0.16020 1.00000 0.04300 O 0
O5 0.22300 0.37280 0.17260 1.00000 0.03900 O 0
O-H 0.94410 0.06320 0.05140 1.00000 0.04400 O 1
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
;
2023-05-10T18:50:34+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 0008410
