#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004658.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_9004658
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: Tpp16-6c, ferroan tetra-ferriphlogopite
;
_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
'Al0.04 Ca0.03 F0.04 Fe1.52 H1.92 K0.97 Mg2.37 O11.96 Si3.04 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                 99.995
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3637
_cell_length_b                   9.2908
_cell_length_c                   10.321
_cell_volume                     506.521
_database_code_amcsd             0005751
_exptl_crystal_density_diffrn    3.039
_cod_original_formula_sum
'O11.96 F.04 Si3.04 Al.04 Fe1.52 Mg2.37 Ti.03 (K.97 Ca.03) H1.92'
_cod_database_code               9004658
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 0.00430 0.00000 0.17000 1.00000 0.02394 O 0
O2 0.33340 0.22360 0.17030 1.00000 0.02406 O 0
O3 0.13000 0.16690 0.39110 1.00000 0.00747 O 0
O-H4 0.13270 0.50000 0.39830 0.96000 0.00773 O 1
F4 0.13270 0.50000 0.39830 0.02000 0.00773 F 0
O4 0.13270 0.50000 0.39830 0.02000 0.00773 O 0
SiT 0.07563 0.16664 0.22676 0.76000 0.00899 Si 0
AlT 0.07563 0.16664 0.22676 0.01000 0.00899 Al 0
FeT 0.07563 0.16664 0.22676 0.23000 0.00899 Fe 0
MgM1 0.00000 0.00000 0.50000 0.79000 0.00798 Mg 0
FeM1 0.00000 0.00000 0.50000 0.20000 0.00798 Fe 0
TiM1 0.00000 0.00000 0.50000 0.01000 0.00798 Ti 0
MgM2 0.00000 0.33267 0.50000 0.79000 0.00798 Mg 0
FeM2 0.00000 0.33267 0.50000 0.20000 0.00798 Fe 0
TiM2 0.00000 0.33267 0.50000 0.01000 0.00798 Ti 0
KA 0.00000 0.50000 0.00000 0.97000 0.02888 K 0
CaA 0.00000 0.50000 0.00000 0.03000 0.02888 Ca 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
;
2023-05-10T18:49:26+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
;
2024-08-02T12:20:42+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 0005751
