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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/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_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_length_a                   5.182
_cell_length_b                   9.117
_cell_length_c                   19.550
_cell_volume                     922.601
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.622
_[local]_cod_chemical_formula_sum_orig 'Na Al3 Si3 O11'
_cod_database_code               9006829
_amcsd_database_code             AMCSD#0008350
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 0.09090 0.25000 1.00000 0.08200
AlM2 0.27740 0.09370 0.00020 1.00000 0.02280
AlT1 0.94140 0.43080 0.14150 0.25000 0.02320
SiT1 0.94140 0.43080 0.14150 0.75000 0.02320
AlT2 0.41920 0.25470 0.14140 0.25000 0.02500
SiT2 0.41920 0.25470 0.14140 0.75000 0.02500
O1 0.97840 0.46160 0.05860 1.00000 0.02500
O2 0.33600 0.24430 0.05850 1.00000 0.02700
O3 0.36740 0.09090 0.17550 1.00000 0.03000
O4 0.72120 0.30530 0.15740 1.00000 0.03400
O5 0.22300 0.37460 0.17690 1.00000 0.03000
Or 0.00000 0.00000 0.00000 1.00000 0.05500