#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006826.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_9006826
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 = 210 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                 94.26
_cell_angle_gamma                90
_cell_length_a                   5.152
_cell_length_b                   8.941
_cell_length_c                   19.459
_cell_volume                     893.884
_diffrn_ambient_temperature      483.15
_exptl_crystal_density_diffrn    2.865
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_7951'
_[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               9006826
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 0.09540 0.25000 0.91000 0.05600
K 0.00000 0.09540 0.25000 0.07000 0.05600
Ca 0.00000 0.09540 0.25000 0.01000 0.05600
Ba 0.00000 0.09540 0.25000 0.01000 0.05600
AlM2 0.25000 0.08340 0.00007 0.99500 0.01560
TiM2 0.25000 0.08340 0.00007 0.00250 0.01560
FeM2 0.25000 0.08340 0.00007 0.00500 0.01560
MnM2 0.25000 0.08340 0.00007 0.00050 0.01560
MgM2 0.25000 0.08340 0.00007 0.01000 0.01560
AlT1 0.95140 0.42850 0.14010 0.27000 0.01750
SiT1 0.95140 0.42850 0.14010 0.73000 0.01750
AlT2 0.43840 0.25740 0.14010 0.27000 0.01750
SiT2 0.43840 0.25740 0.14010 0.73000 0.01750
O1 0.95700 0.44400 0.05520 1.00000 0.01720
O2 0.37870 0.25130 0.05540 1.00000 0.01830
O3 0.37660 0.09140 0.17320 1.00000 0.02310
O4 0.74470 0.29920 0.16210 1.00000 0.02610
O5 0.24440 0.37940 0.17370 1.00000 0.02320
O-h 0.95030 0.06260 0.05100 1.00000 0.02060
H 0.86100 0.13400 0.06200 1.00000 0.07000