#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001759.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_9001759
loop_
_publ_author_name
'Brigatti, M. F.'
'Medici, L.'
'Saccani, E.'
'Vaccaro, C.'
_publ_section_title
;
 Crystal chemistry and petrologic significance of Fe3+-rich phlogopite from
 the Tapira carbonatite complex, Brazil
 Sample: Tae23-1a
;
_journal_name_full               'American Mineralogist'
_journal_page_first              913
_journal_page_last               927
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum
'Al1.04 Ba0.02 Fe0.36 H1.82 K0.93 Mg0.89 Na0.05 O12 Si2.84 Ti1.87'
_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                 99.93
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.321
_cell_length_b                   9.211
_cell_length_c                   10.287
_cell_volume                     496.631
_database_code_amcsd             0001815
_exptl_crystal_density_diffrn    3.164
_cod_original_formula_sum
'Si2.84 Al1.04 Fe.36 Ti1.87 Mg.89 (K.93 Ba.02 Na.05) O12 H1.82'
_cod_database_code               9001759
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_type_symbol
_atom_site_attached_hydrogens
Si 0.07600 0.16675 0.22819 0.71000 Si 0
Al 0.07600 0.16675 0.22819 0.26000 Al 0
Fe 0.07600 0.16675 0.22819 0.03000 Fe 0
Ti1 0.00000 0.00000 0.50000 0.03000 Ti 0
Fe1 0.00000 0.00000 0.50000 0.08000 Fe 0
Mg1 0.00000 0.00000 0.50000 0.89000 Mg 0
Ti2_1 0.00000 0.33200 0.50000 0.03000 Ti 0
Fe2 0.00000 0.33200 0.50000 0.08000 Fe 0
Ti2_2 0.00000 0.33200 0.50000 0.89000 Ti 0
K 0.00000 0.50000 0.00000 0.93000 K 0
Ba 0.00000 0.50000 0.00000 0.02000 Ba 0
Na 0.00000 0.50000 0.00000 0.05000 Na 0
O1 0.01080 0.00000 0.17040 1.00000 O 0
O2 0.32960 0.22760 0.17040 1.00000 O 0
O3 0.13020 0.16660 0.39120 1.00000 O 0
O-H4 0.13200 0.50000 0.39770 0.91000 O 1
O4 0.13200 0.50000 0.39770 0.09000 O 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
;
2023-05-10T18:47:42+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
;
2024-08-02T12:20:04+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:17+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ti2'  converted to 'Ti2_1'
duplicated label 'Ti2' at index 8 converted to 'Ti2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001815
