#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006825.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_9006825
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 = 25 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                 94.62
_cell_angle_gamma                90
_cell_length_a                   5.140
_cell_length_b                   8.911
_cell_length_c                   19.380
_cell_volume                     884.769
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.895
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_7950'
_[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               9006825
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 0.09400 0.25000 0.91000 0.03290
K 0.00000 0.09400 0.25000 0.07000 0.03290
Ca 0.00000 0.09400 0.25000 0.01000 0.03290
Ba 0.00000 0.09400 0.25000 0.01000 0.03290
AlM2 0.25008 0.08351 0.00005 0.99500 0.01030
TiM2 0.25008 0.08351 0.00005 0.00250 0.01030
FeM2 0.25008 0.08351 0.00005 0.00500 0.01030
MnM2 0.25008 0.08351 0.00005 0.00050 0.01030
MgM2 0.25008 0.08351 0.00005 0.01000 0.01030
AlT1 0.95490 0.42825 0.14063 0.27000 0.01210
SiT1 0.95490 0.42825 0.14063 0.73000 0.01210
AlT2 0.44170 0.25732 0.14063 0.27000 0.01180
SiT2 0.44170 0.25732 0.14063 0.73000 0.01180
O1 0.95740 0.44370 0.05545 1.00000 0.01240
O2 0.38090 0.25110 0.05551 1.00000 0.01220
O3 0.37660 0.09160 0.17401 1.00000 0.01670
O4 0.75110 0.29630 0.16264 1.00000 0.01800
O5 0.25020 0.38160 0.17464 1.00000 0.01700
O-h 0.95180 0.06260 0.05146 1.00000 0.01350
H 0.88600 0.13500 0.06300 1.00000 0.06000