#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014217.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_9014217
loop_
_publ_author_name
'Zema, M.'
'Ventruti, G.'
'Lacalamita, M.'
'Scordari, F.'
_publ_section_title
;
 Kinetics of Fe-oxidation/deprotonation process in Fe-rich phlogopite
 under isothermal conditions
 Sample: SA1_9
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1458
_journal_page_last               1466
_journal_paper_doi               10.2138/am.2010.3523
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Mt. Vulture, Potenza, Italy'
_chemical_formula_sum
'Al1.37 Ba0.05 F0.16 Fe0.776 H1.34 K0.85 Mg2.224 Na0.07 O11.84 Si2.63'
_chemical_name_mineral           Phlogopite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.023
_cell_angle_gamma                90
_cell_length_a                   5.3379
_cell_length_b                   9.2414
_cell_length_c                   10.2311
_cell_volume                     496.994
_database_code_amcsd             0017712
_exptl_crystal_density_diffrn    2.965
_cod_original_formula_sum
'K.85 Na.07 Ba.05 (Mg2.224 Fe.776) (Si2.63 Al1.37) O11.84 F.16 H1.34'
_cod_database_code               9014217
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-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
K 0.02920 0.02750 0.03400 0.00000 -0.00630 0.00000
Na 0.02920 0.02750 0.03400 0.00000 -0.00630 0.00000
Ba 0.02920 0.02750 0.03400 0.00000 -0.00630 0.00000
Mg1 0.00910 0.00760 0.01720 0.00000 -0.00450 0.00000
Fe1 0.00910 0.00760 0.01720 0.00000 -0.00450 0.00000
Mg2 0.00790 0.01250 0.01610 0.00000 -0.00210 0.00000
Fe2 0.00790 0.01250 0.01610 0.00000 -0.00210 0.00000
Si 0.01010 0.00890 0.01230 -0.00020 -0.00260 -0.00010
Al 0.01010 0.00890 0.01230 -0.00020 -0.00260 -0.00010
O1 0.01980 0.02390 0.01720 -0.00480 -0.00420 -0.00240
O2 0.02800 0.01340 0.01800 0.00000 -0.00140 0.00000
O3 0.01060 0.01260 0.01480 -0.00040 -0.00200 -0.00140
O-H4 0.01470 0.01140 0.01400 0.00000 -0.00290 0.00000
O4 0.01470 0.01140 0.01400 0.00000 -0.00290 0.00000
F4 0.01470 0.01140 0.01400 0.00000 -0.00290 0.00000
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 0.00000 0.50000 0.00000 0.85000 0.03020
Na 0.00000 0.50000 0.00000 0.07000 0.03020
Ba 0.00000 0.50000 0.00000 0.05000 0.03020
Mg1 0.00000 0.00000 0.50000 0.75460 0.01100
Fe1 0.00000 0.00000 0.50000 0.24540 0.01100
Mg2 0.00000 0.33691 0.50000 0.73460 0.01220
Fe2 0.00000 0.33691 0.50000 0.26540 0.01220
Si 0.07481 0.16700 0.22560 0.65750 0.01030
Al 0.07481 0.16700 0.22560 0.34250 0.01030
O1 0.32930 0.22610 0.16840 1.00000 0.02020
O2 0.00710 0.00000 0.16920 1.00000 0.02020
O3 0.13070 0.16860 0.39230 1.00000 0.01270
O-H4 0.13230 0.50000 0.39840 0.67000 0.01320
O4 0.13230 0.50000 0.39840 0.25000 0.01320
F4 0.13230 0.50000 0.39840 0.08000 0.01320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017712