#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004656.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_9004656
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: Li12a, ferroan
;
_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
'Al0.92 F0.18 Fe0.53 H1.72 K0.95 Mg2.52 Na0.04 O11.82 Si3 Ti0.03'
_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                 99.96
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.331
_cell_length_b                   9.227
_cell_length_c                   10.275
_cell_volume                     497.801
_database_code_amcsd             0005749
_exptl_crystal_density_diffrn    2.893
_cod_original_formula_sum
'O11.82 F.18 Si3 Al.92 Fe.53 Mg2.52 Ti.03 Na.04 K.95 H1.72'
_cod_database_code               9004656
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 0.02260 0.00000 0.17090 1.00000 0.02001 O 0
O2 0.32370 0.23310 0.16910 1.00000 0.02102 O 0
O3 0.12950 0.16700 0.39080 1.00000 0.00608 O 0
O-H4 0.13230 0.50000 0.39680 0.86000 0.00557 O 1
F4 0.13230 0.50000 0.39680 0.09000 0.00557 F 0
O4 0.13230 0.50000 0.39680 0.05000 0.00557 O 0
SiT 0.07580 0.16668 0.22792 0.75000 0.00583 Si 0
AlT 0.07580 0.16668 0.22792 0.23000 0.00583 Al 0
FeT 0.07580 0.16668 0.22792 0.02000 0.00583 Fe 0
MgM1 0.00000 0.00000 0.50000 0.84000 0.00633 Mg 0
FeM1 0.00000 0.00000 0.50000 0.15000 0.00633 Fe 0
TiM1 0.00000 0.00000 0.50000 0.01000 0.00633 Ti 0
MgM2 0.00000 0.33330 0.50000 0.84000 0.00798 Mg 0
FeM2 0.00000 0.33330 0.50000 0.15000 0.00798 Fe 0
TiM2 0.00000 0.33330 0.50000 0.01000 0.00798 Ti 0
NaA 0.00000 0.50000 0.00000 0.04000 0.03268 Na 0
KA 0.00000 0.50000 0.00000 0.95000 0.03268 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
;
2023-05-10T18:49:25+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 0005749
