#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004653.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_9004653
loop_
_publ_author_name
'Brigatti, M. F.'
'Medici, L.'
'Poppi, L.'
'Vaccaro, C.'
_publ_section_title
;
 Crystal chemistry of trioctahedral micas - 1M from the Alto Paranaiba
 Igneous Province, Southeastern Brazil
 Sample: Taa11-1A, ferroan
 T-O3 given as 1.663, but I compute 1.647
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1333
_journal_page_last               1345
_journal_paper_doi               10.2113/gscanmin.39.5.1333
_journal_volume                  39
_journal_year                    2001
_chemical_compound_source
'Alto Paranaiba Igneous Province, Southeastern Brazil'
_chemical_formula_sum
'Al1.12 F0.04 Fe0.7 H1.84 K0.98 Mg2.25 Na0.02 O11.96 Si2.84 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                 99.97
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.329
_cell_length_b                   9.244
_cell_length_c                   10.271
_cell_volume                     498.322
_database_code_amcsd             0005746
_exptl_crystal_density_diffrn    2.938
_cod_original_formula_sum
'O11.96 F.04 Si2.84 Al1.12 Fe.7 Mg2.25 Ti.09 (Na.02 K.98) H1.84'
_cod_database_code               9004653
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
O1 0.01340 0.00000 0.16990 1.00000 0.01773 O 0
O2 0.32900 0.22840 0.17060 1.00000 0.01862 O 0
O3 0.13020 0.16670 0.39040 1.00000 0.00646 O 0
O-H4 0.13090 0.50000 0.39620 0.92000 0.00709 O 1
F4 0.13090 0.50000 0.39620 0.02000 0.00709 F 0
O4 0.13090 0.50000 0.39620 0.06000 0.00709 O 0
SiT 0.07570 0.16666 0.22758 0.71000 0.00671 Si 0
AlT 0.07570 0.16666 0.22758 0.28000 0.00671 Al 0
FeT 0.07570 0.16666 0.22758 0.01000 0.00671 Fe 0
MgM1 0.00000 0.00000 0.50000 0.75000 0.00646 Mg 0
FeM1 0.00000 0.00000 0.50000 0.22000 0.00646 Fe 0
TiM1 0.00000 0.00000 0.50000 0.03000 0.00646 Ti 0
MgM2 0.00000 0.33270 0.50000 0.75000 0.00671 Mg 0
FeM2 0.00000 0.33270 0.50000 0.22000 0.00671 Fe 0
TiM2 0.00000 0.33270 0.50000 0.03000 0.00671 Ti 0
NaA 0.00000 0.50000 0.00000 0.02000 0.03217 Na 0
KA 0.00000 0.50000 0.00000 0.98000 0.03217 K 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
;
2023-05-10T18:49:23+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
;
2024-08-02T12:20:41+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 0005746
