#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/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_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_length_a                   5.190
_cell_length_b                   9.011
_cell_length_c                   19.603
_cell_volume                     915.552
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    2.798
_[local]_cod_chemical_formula_sum_orig
'(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_
_symmetry_equiv_pos_as_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
Na 0.00000 0.09610 0.25000 0.91000 0.11400
K 0.00000 0.09610 0.25000 0.07000 0.11400
Ca 0.00000 0.09610 0.25000 0.01000 0.11400
Ba 0.00000 0.09610 0.25000 0.01000 0.11400
AlM2 0.25330 0.08440 0.00000 0.99500 0.02900
TiM2 0.25330 0.08440 0.00000 0.00250 0.02900
FeM2 0.25330 0.08440 0.00000 0.00500 0.02900
MnM2 0.25330 0.08440 0.00000 0.00050 0.02900
MgM2 0.25330 0.08440 0.00000 0.01000 0.02900
AlT1 0.94030 0.42900 0.13920 0.27000 0.03000
SiT1 0.94030 0.42900 0.13920 0.73000 0.03000
AlT2 0.42640 0.25760 0.13910 0.27000 0.03100
SiT2 0.42640 0.25760 0.13910 0.73000 0.03100
O1 0.95600 0.44530 0.05480 1.00000 0.03100
O2 0.37250 0.25080 0.05540 1.00000 0.03300
O3 0.37370 0.09200 0.17200 1.00000 0.04200
O4 0.72510 0.30650 0.16020 1.00000 0.04300
O5 0.22300 0.37280 0.17260 1.00000 0.03900
O-H 0.94410 0.06320 0.05140 1.00000 0.04400