#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004522.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_9004522
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
 Note: untreated, room temperature, 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
'Al1.02 F0.94 Fe1.23 H1.06 K0.92 Mg1.62 Mn0.06 Na0.08 O11.06 Si2.98 Ti0.09'
_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                 100.26
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3346
_cell_length_b                   9.2417
_cell_length_c                   10.182
_cell_volume                     493.954
_database_code_amcsd             0005597
_exptl_crystal_density_diffrn    3.097
_cod_original_formula_sum
'(K.92 Na.08) (Mg1.62 Fe1.23 Ti.09 Mn.06) (Si2.98 Al1.02) O11.06 (F.94 H1.06)'
_cod_database_code               9004522
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 0.04820 K 0
Na 0.00000 0.50000 0.00000 0.08000 0.04820 Na 0
Mg1 0.00000 0.00000 0.50000 0.54000 0.02050 Mg 0
Fe1 0.00000 0.00000 0.50000 0.41000 0.02050 Fe 0
Ti1 0.00000 0.00000 0.50000 0.03000 0.02050 Ti 0
Mn1 0.00000 0.00000 0.50000 0.02000 0.02050 Mn 0
Mg2 0.00000 0.33330 0.50000 0.54000 0.02280 Mg 0
Fe2 0.00000 0.33330 0.50000 0.41000 0.02280 Fe 0
Ti2 0.00000 0.33330 0.50000 0.03000 0.02280 Ti 0
Mn2 0.00000 0.33330 0.50000 0.02000 0.02280 Mn 0
Si 0.07440 0.16660 0.22520 0.74500 0.02030 Si 0
Al 0.07440 0.16660 0.22520 0.25500 0.02030 Al 0
O1 0.03300 0.00000 0.16680 1.00000 0.02900 O 0
O2 0.31540 0.23910 0.16700 1.00000 0.03080 O 0
O3 0.13070 0.16680 0.38930 1.00000 0.02220 O 0
O-H4 0.12990 0.50000 0.39580 0.53000 0.02700 O 1
F4 0.12990 0.50000 0.39580 0.47000 0.02700 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
;
2023-05-10T18:49:11+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 0005597
