#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005459.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_9005459
loop_
_publ_author_name
'Smyth, J. R.'
'Jacobsen, S. D.'
'Swope, R. J.'
'Angel, R. J.'
'Arlt, T.'
'Domanik, K.'
'Holloway, J. R.'
_publ_section_title
;Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite
 micas Sample: synthetic 3T
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              955
_journal_page_last               963
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum
'Al0.998 F0.8 Fe0.026 H1.2 K Mg0.5 O11.2 Si3.808'
_chemical_name_mineral           Phengite
_space_group_IT_number           151
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.2110
_cell_length_b                   5.2110
_cell_length_c                   29.689
_cell_volume                     698.182
_exptl_crystal_density_diffrn    2.727
_[local]_cod_chemical_formula_sum_orig
'K Al.998 Mg.5 Fe.026 Si3.808 O11.2 F.8 H1.2'
_cod_original_cell_volume        698.181
_cod_database_code               9005459
_amcsd_database_code             AMCSD#0006787
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,y,1/3-z
-y,x-y,1/3+z
-y,-x,2/3-z
-x+y,-x,2/3+z
x,x-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.02800 0.03800 0.04130 0.01910 -0.00180 0.00000
AlM2 0.01220 0.01220 0.01280 0.00610 0.00000 -0.00060
MgM2 0.01220 0.01220 0.01280 0.00610 0.00000 -0.00060
FeM2 0.01220 0.01220 0.01280 0.00610 0.00000 -0.00060
AlM3 0.01500 0.01310 0.02500 0.00750 0.00000 0.00100
MgM3 0.01500 0.01310 0.02500 0.00750 0.00000 0.00100
FeM3 0.01500 0.01310 0.02500 0.00750 0.00000 0.00100
SiT1 0.01820 0.02190 0.00690 0.01060 -0.00120 0.00050
AlT1 0.01820 0.02190 0.00690 0.01060 -0.00120 0.00050
SiT2 0.00140 0.00140 0.02900 -0.00110 -0.00110 -0.00090
AlT2 0.00140 0.00140 0.02900 -0.00110 -0.00110 -0.00090
O1 0.00800 0.00800 0.02200 -0.00400 0.00100 0.00100
O2 0.01800 0.01100 0.01800 -0.00100 0.00000 0.00500
O3 0.01600 0.02800 0.02600 0.01600 -0.00200 -0.00300
O4 0.01500 0.01500 0.02100 -0.01100 0.00100 0.00100
O5 0.04200 0.03000 0.02100 0.03200 -0.00200 -0.00100
Oh6 0.03200 0.02900 0.02300 0.02200 -0.00200 -0.00300
F6 0.03200 0.02900 0.02300 0.02200 -0.00200 -0.00300
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
K 0.12390 0.24770 0.16667 1.00000 0.03470
AlM2 -0.19750 -0.09875 0.00000 0.40300 0.01240
MgM2 -0.19750 -0.09875 0.00000 0.25000 0.01240
FeM2 -0.19750 -0.09875 0.00000 0.01300 0.01240
AlM3 0.45500 0.22750 0.00000 0.40300 0.01750
MgM3 0.45500 0.22750 0.00000 0.25000 0.01750
FeM3 0.45500 0.22750 0.00000 0.01300 0.01750
SiT1 0.79000 0.58150 0.09030 0.95200 0.01590
AlT1 0.79000 0.58150 0.09030 0.04800 0.01590
SiT2 0.47140 0.92210 0.09000 0.95200 0.01150
AlT2 0.47140 0.92210 0.09000 0.04800 0.01150
O1 0.75640 0.56980 0.03610 1.00000 0.01600
O2 0.49730 0.92670 0.03670 1.00000 0.01900
O3 0.64110 0.75680 0.11290 1.00000 0.02100
O4 0.12730 0.73500 0.10920 1.00000 0.01700
O5 0.61600 0.25200 0.11240 1.00000 0.02500
O-h6 0.13300 0.19800 0.03630 0.60000 0.02400
F6 0.13300 0.19800 0.03630 0.40000 0.02400
H 0.07600 0.28000 0.03900 0.60000 0.03000