#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010296.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_9010296
loop_
_publ_author_name
'Brigatti, M. F.'
'Mottana, A.'
'Malferrari, D.'
'Cibin, G.'
_publ_section_title
;
 Crystal structure and chemical composition of Li-, Fe-, and Mn-rich micas
 Locality: Sawtooth Mountains, Boise county, Idaho, USA
 Sample: Boise
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1395
_journal_page_last               1400
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum
'Al1.79 F1.88 Fe0.46 H0.12 K0.92 Li1.06 Mg0.03 Mn0.52 Na0.05 O10.12 Rb0.02 Si3.12 Ti0.02'
_chemical_name_mineral           Masutomilite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.818
_cell_angle_gamma                90
_cell_length_a                   5.2984
_cell_length_b                   9.1461
_cell_length_c                   10.0966
_cell_volume                     480.583
_exptl_crystal_density_diffrn    3.012
_[local]_cod_chemical_formula_sum_orig
'Si3.12 Al1.79 Li1.06 Fe.46 Mn.52 Mg.03 Ti.02 K.92 Na.05 Rb.02 O10.12 (F1.88 H.12)'
_cod_database_code               9010296
_amcsd_database_code             AMCSD#0004417
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+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
SiT1 0.00800 0.01100 0.01400 0.00100 0.00200 0.00000
AlT1 0.00800 0.01100 0.01400 0.00100 0.00200 0.00000
SiT11 0.00800 0.01100 0.01300 0.00100 0.00100 0.00000
AlT11 0.00800 0.01100 0.01300 0.00100 0.00100 0.00000
LiM1 0.01200 0.01000 0.01400 0.00000 0.00400 0.00000
FeM1 0.01200 0.01000 0.01400 0.00000 0.00400 0.00000
MnM1 0.01200 0.01000 0.01400 0.00000 0.00400 0.00000
MgM1 0.01200 0.01000 0.01400 0.00000 0.00400 0.00000
AlM2 0.00800 0.01000 0.00800 0.00000 0.00100 0.00000
LiM2 0.00800 0.01000 0.00800 0.00000 0.00100 0.00000
TiM2 0.00800 0.01000 0.00800 0.00000 0.00100 0.00000
MgM2 0.00800 0.01000 0.00800 0.00000 0.00100 0.00000
LiM3 0.00800 0.01500 0.01600 0.00000 0.00000 0.00000
FeM3 0.00800 0.01500 0.01600 0.00000 0.00000 0.00000
MnM3 0.00800 0.01500 0.01600 0.00000 0.00000 0.00000
KA 0.02600 0.03000 0.03000 0.00000 0.00300 0.00000
NaA 0.02600 0.03000 0.03000 0.00000 0.00300 0.00000
RbA 0.02600 0.03000 0.03000 0.00000 0.00300 0.00000
O1 0.02700 0.02000 0.02000 -0.00200 0.00100 -0.00100
O2 0.01700 0.02700 0.01900 -0.00600 0.00500 -0.00100
O22 0.01900 0.02600 0.01700 0.00600 0.00300 0.00100
O3 0.01100 0.01300 0.01200 0.00200 0.00400 0.00100
O33 0.01000 0.01400 0.01800 0.00200 0.00100 0.00000
OH4 0.01500 0.01700 0.01500 -0.00200 0.00200 0.00300
F4 0.01500 0.01700 0.01500 -0.00200 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
SiT1 0.07450 0.16990 0.22750 0.78000 0.01100
AlT1 0.07450 0.16990 0.22750 0.22000 0.01100
SiT11 0.58520 0.33280 0.22730 0.78000 0.01100
AlT11 0.58520 0.33280 0.22730 0.22000 0.01100
LiM1 0.00000 0.99210 0.50000 0.51000 0.01200
FeM1 0.00000 0.99210 0.50000 0.22000 0.01200
MnM1 0.00000 0.99210 0.50000 0.26000 0.01200
MgM1 0.00000 0.99210 0.50000 0.01000 0.01200
AlM2 0.00000 0.32310 0.50000 0.91000 0.00900
LiM2 0.00000 0.32310 0.50000 0.05000 0.00900
TiM2 0.00000 0.32310 0.50000 0.02000 0.00900
MgM2 0.00000 0.32310 0.50000 0.02000 0.00900
LiM3 0.50000 0.16150 0.50000 0.50000 0.01300
FeM3 0.50000 0.16150 0.50000 0.24000 0.01300
MnM3 0.50000 0.16150 0.50000 0.26000 0.01300
KA 0.00000 0.50290 0.00000 0.92000 0.02900
NaA 0.00000 0.50290 0.00000 0.05000 0.02900
RbA 0.00000 0.50290 0.00000 0.02000 0.02900
O1 0.03590 1.00250 0.17180 1.00000 0.02300
O2 0.32220 0.23980 0.17240 1.00000 0.02100
O22 0.81490 0.26160 0.15940 1.00000 0.02100
O3 0.11430 0.17540 0.39240 1.00000 0.01200
O33 0.66410 0.32720 0.39210 1.00000 0.01400
O-H4 0.10920 0.47180 0.39780 0.06000 0.01600
F4 0.10920 0.47180 0.39780 0.94000 0.01600