#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004523.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_9004523
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: heat-treated at 904 degrees C for 24 hours, Fe-rich phlogopite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              711
_journal_page_last               720
_journal_volume                  37
_journal_year                    1999
_chemical_compound_source        'Silver Crater mine, Ontario, Canada'
_chemical_formula_sum
'Al1.004 F0.94 Fe1.17 H1.06 K0.92 Mg1.56 Mn0.06 Na0.04 O11.06 Si2.972 Ti0.144'
_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                 100.07
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3099
_cell_length_b                   9.185
_cell_length_c                   10.093
_cell_volume                     484.667
_database_code_amcsd             0005598
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_thermal_history   'heat-treated at 904 degrees C for 24 hours'
_cod_original_formula_sum
'K.92 Na.04 Mg1.56 Fe1.17 Ti.144 Mn.06 Si2.972 Al1.004 O11.06 (F.94 H1.06)'
_cod_database_code               9004523
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.50000 0.00000 0.92000 0.03270 K 0
Na 0.00000 0.50000 0.00000 0.04000 0.03270 Na 0
Mg1 0.00000 0.00000 0.50000 0.52000 0.01810 Mg 0
Fe1 0.00000 0.00000 0.50000 0.39000 0.01810 Fe 0
Ti1 0.00000 0.00000 0.50000 0.04000 0.01810 Ti 0
Mn1 0.00000 0.00000 0.50000 0.02000 0.01810 Mn 0
Mg2 0.00000 0.34200 0.50000 0.52000 0.01450 Mg 0
Fe2 0.00000 0.34200 0.50000 0.39000 0.01450 Fe 0
Ti2 0.00000 0.34200 0.50000 0.04000 0.01450 Ti 0
Mn2 0.00000 0.34200 0.50000 0.02000 0.01450 Mn 0
Si 0.07340 0.16740 0.22320 0.74300 0.01120 Si 0
Al 0.07340 0.16740 0.22320 0.25100 0.01120 Al 0
Ti 0.07340 0.16740 0.22320 0.00600 0.01120 Ti 0
O1 0.03100 0.00000 0.16610 1.00000 0.02000 O 0
O2 0.31550 0.23800 0.16450 1.00000 0.02160 O 0
O3 0.12950 0.16940 0.38960 1.00000 0.01280 O 0
O-H4 0.13590 0.50000 0.40100 0.53000 0.01600 O 1
F4 0.13590 0.50000 0.40100 0.47000 0.01600 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
;
2023-05-10T18:49:12+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 0005598
