#------------------------------------------------------------------------------
#$Date: 2024-08-03 12:19:43 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/17/9001761.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_9001761
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: Tae23-1c
;
_journal_name_full               'American Mineralogist'
_journal_page_first              913
_journal_page_last               927
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum
'Al1.16 Ba0.02 F0.02 Fe0.37 H1.8 K0.87 Mg2.58 Na0.05 O11.98 Si2.8 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                 99.88
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.318
_cell_length_b                   9.219
_cell_length_c                   10.274
_cell_volume                     496.229
_database_code_amcsd             0001817
_exptl_crystal_density_diffrn    2.874
_cod_original_formula_sum
'Si2.8 Al1.16 Fe.37 Ti.09 Mg2.58 K.87 Ba.02 Na.05 O11.98 F.02 H1.8'
_cod_database_code               9001761
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 0.16654 0.22763 0.70000 Si 0
Al 0.07600 0.16654 0.22763 0.29000 Al 0
Fe 0.07600 0.16654 0.22763 0.01000 Fe 0
Ti1 0.00000 0.00000 0.50000 0.03000 Ti 0
Fe1 0.00000 0.00000 0.50000 0.11000 Fe 0
Mg1 0.00000 0.00000 0.50000 0.86000 Mg 0
Ti2 0.00000 0.33200 0.50000 0.03000 Ti 0
Fe2 0.00000 0.33200 0.50000 0.11000 Fe 0
Mg2 0.00000 0.33200 0.50000 0.86000 Mg 0
K 0.00000 0.50000 0.00000 0.87000 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 0.01050 0.00000 0.17140 1.00000 O 0
O2 0.32860 0.22750 0.17080 1.00000 O 0
O3 0.13180 0.16700 0.39200 1.00000 O 0
O-H4 0.13290 0.50000 0.39750 0.90000 O 1
F4 0.13290 0.50000 0.39750 0.01000 F 0
O4 0.13290 0.50000 0.39750 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
;
2023-05-10T18:47:43+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'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001817
