#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004527.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_9004527
loop_
_publ_author_name
'Russell, R. L.'
'Guggenheim, S.'
_publ_section_title
;
 The crystal structures of near-end-member phlogopite at high temperatures
 and heat-treated Fe-rich phlogopite: The influence of the O, OH, F site
 Sample: T = 600 deg C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              711
_journal_page_last               720
_journal_volume                  37
_journal_year                    1999
_chemical_compound_source        'White Well, Australia'
_chemical_formula_sum
'Al1.711 F0.068 Fe0.12 H1.932 K0.82 Mg2.28 Na0.115 O11.932 Si2.784'
_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                 99.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.342
_cell_length_b                   9.238
_cell_length_c                   10.357
_cell_volume                     503.362
_database_code_amcsd             0005602
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_thermal_history
;heat-treated Fe-rich phlogopite: The influence of the O, OH, F site Sample: T
 = 600 deg C
;
_cod_original_formula_sum
'K.82 Na.115 Mg2.28 Al1.711 Fe.12 Si2.784 O11.932 (F.068 H1.932)'
_cod_database_code               9004527
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 0.09180 0.10540 0.08640 0.00000 0.01540 0.00000
Na 0.09180 0.10540 0.08640 0.00000 0.01540 0.00000
Mg1 0.01510 0.02120 0.03330 0.00000 0.00670 0.00000
Al1 0.01510 0.02120 0.03330 0.00000 0.00670 0.00000
Fe1 0.01510 0.02120 0.03330 0.00000 0.00670 0.00000
Mg2 0.01310 0.02070 0.03120 0.00000 0.00450 0.00000
Al2 0.01310 0.02070 0.03120 0.00000 0.00450 0.00000
Fe2 0.01310 0.02070 0.03120 0.00000 0.00450 0.00000
Si 0.01620 0.02300 0.03160 -0.00040 0.00540 0.00030
Al 0.01620 0.02300 0.03160 -0.00040 0.00540 0.00030
O1 0.04490 0.02230 0.04520 0.00000 0.00040 0.00000
O2 0.02630 0.04170 0.05010 -0.01820 0.01100 -0.00270
O3 0.02120 0.03230 0.03140 -0.00100 0.00460 -0.00130
O-H4 0.03670 0.05020 0.06000 0.00000 0.00760 0.00000
F4 0.03670 0.05020 0.06000 0.00000 0.00760 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.50000 0.00000 0.82000 K 0
Na 0.00000 0.50000 0.00000 0.11500 Na 0
Mg1 0.00000 0.00000 0.50000 0.76000 Mg 0
Al1 0.00000 0.00000 0.50000 0.16500 Al 0
Fe1 0.00000 0.00000 0.50000 0.04000 Fe 0
Mg2 0.00000 0.33170 0.50000 0.76000 Mg 0
Al2 0.00000 0.33170 0.50000 0.16500 Al 0
Fe2 0.00000 0.33170 0.50000 0.04000 Fe 0
Si 0.07110 0.16670 0.23070 0.69600 Si 0
Al 0.07110 0.16670 0.23070 0.30400 Al 0
O1 0.02380 0.00000 0.17310 1.00000 O 0
O2 0.32540 0.23340 0.17320 1.00000 O 0
O3 0.13120 0.16730 0.39280 1.00000 O 0
O-H4 0.13120 0.50000 0.39760 0.96600 O 1
F4 0.13120 0.50000 0.39760 0.03400 F 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:13+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:36+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005602