#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004657.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_9004657
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: Tpp16-6b, 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
'Al0.08 F0.02 Fe1.51 H1.9 K Mg2.37 O11.98 Si3.04'
_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                 100.01
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.360
_cell_length_b                   9.293
_cell_length_c                   10.314
_cell_volume                     505.925
_database_code_amcsd             0005750
_exptl_crystal_density_diffrn    3.036
_cod_original_formula_sum
'O11.98 F.02 Si3.04 Al.08 Fe1.51 Mg2.37 K H1.9'
_cod_database_code               9004657
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 0.00300 0.00000 0.17010 1.00000 0.02470 O 0
O2 0.33360 0.22340 0.17020 1.00000 0.02609 O 0
O3 0.13040 0.16680 0.39090 1.00000 0.00811 O 0
O-H4 0.13270 0.50000 0.39780 0.95000 0.00760 O 1
F4 0.13270 0.50000 0.39780 0.01000 0.00760 F 0
O4 0.13270 0.50000 0.39780 0.04000 0.00760 O 0
SiT 0.07580 0.16661 0.22669 0.76000 0.00950 Si 0
AlT 0.07580 0.16661 0.22669 0.02000 0.00950 Al 0
FeT 0.07580 0.16661 0.22669 0.22000 0.00950 Fe 0
MgM1 0.00000 0.00000 0.50000 0.79000 0.00836 Mg 0
FeM1 0.00000 0.00000 0.50000 0.21000 0.00836 Fe 0
MgM2 0.00000 0.33270 0.50000 0.79000 0.00823 Mg 0
FeM2 0.00000 0.33270 0.50000 0.21000 0.00823 Fe 0
KA 0.00000 0.50000 0.00000 1.00000 0.02812 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
;
2024-08-02T12:20:42+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 0005750
