#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004651.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_9004651
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: Tpp16-6a
;
_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
'Al1.04 F0.12 Fe0.37 H1.88 K0.98 Mg2.73 Na0.01 O11.88 Si2.8 Ti0.06'
_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                 99.89
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.330
_cell_length_b                   9.239
_cell_length_c                   10.305
_cell_volume                     499.917
_database_code_amcsd             0005744
_exptl_crystal_density_diffrn    2.853
_cod_original_formula_sum
'O11.88 (F.12 Si2.8) Al1.04 Fe.37 Mg2.73 Ti.06 Na.01 K.98 H1.88'
_cod_database_code               9004651
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 0.01430 0.00000 0.16980 1.00000 0.01963 O 0
O2 0.32800 0.22770 0.17060 1.00000 0.01912 O 0
O3 0.12990 0.16740 0.39100 1.00000 0.00798 O 0
O-H4 0.13300 0.50000 0.39760 0.94000 0.00697 O 1
F4 0.13300 0.50000 0.39760 0.06000 0.00697 F 0
SiT 0.07600 0.16674 0.22814 0.70000 0.00684 Si 0
AlT 0.07600 0.16674 0.22814 0.26000 0.00684 Al 0
FeT 0.07600 0.16674 0.22814 0.04000 0.00684 Fe 0
MgM1 0.00000 0.00000 0.50000 0.91000 0.00684 Mg 0
FeM1 0.00000 0.00000 0.50000 0.07000 0.00684 Fe 0
TiM1 0.00000 0.00000 0.50000 0.02000 0.00684 Ti 0
MgM2 0.00000 0.33220 0.50000 0.91000 0.00659 Mg 0
FeM2 0.00000 0.33220 0.50000 0.07000 0.00659 Fe 0
TiM2 0.00000 0.33220 0.50000 0.02000 0.00659 Ti 0
NaA 0.00000 0.50000 0.00000 0.01000 0.03002 Na 0
KA 0.00000 0.50000 0.00000 0.98000 0.03002 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
;
2024-08-02T12:20:40+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 0005744
