#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016912.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_9016912
loop_
_publ_author_name
'Schingaro, E.'
'Lacalamita, M.'
'Scordari, F.'
'Mesto, E.'
_publ_section_title
;
 3T-phlogopite from Kasenyi kamafugite (SW Uganda): EPMA, XPS, FTIR, and SCXRD study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               717
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Kasenyi kamafugite, southwest Uganda'
_chemical_formula_sum
'Al1.15 Cr0.05 F0.03 Fe0.36 H1.32 K0.92 Mg2.28 Na0.04 Ni0.01 O11.97 Si2.88 Ti0.27'
_chemical_name_mineral           Phlogopite
_space_group_IT_number           151
_space_group_name_Hall           'P 31 2 (0 0 4)'
_space_group_name_H-M_alt        'P 31 1 2'
_symmetry_space_group_name_H-M   'P 31 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.3235
_cell_length_b                   5.3235
_cell_length_c                   30.188
_cell_volume                     740.900
_database_code_amcsd             0019915
_exptl_crystal_density_diffrn    2.917
_cod_data_source_file            inputs/fixed/downloads/05/05539.cif
_cod_data_source_block           05539
_cod_original_formula_sum
'K.92 Na.04 Mg2.28 Fe.36 Al1.15 Ti.27 Cr.05 Ni.01 Si2.88 O11.97 F.03 H1.32'
_cod_database_code               9016912
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,y,1/3-z
-y,x-y,1/3+z
-y,-x,2/3-z
-x+y,-x,2/3+z
x,x-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
K 0.88940 0.11060 0.83330 0.92000 0.03600 K 0
Na 0.88940 0.11060 0.83330 0.04000 0.03600 Na 0
MgM1 0.90410 0.45230 0.00000 0.36500 0.01100 Mg 0
FeM1 0.90410 0.45230 0.00000 0.08000 0.01100 Fe 0
AlM1 0.90410 0.45230 0.00000 0.05500 0.01100 Al 0
MgM2 0.22770 0.11380 0.00000 0.77500 0.01500 Mg 0
FeM2 0.22770 0.11380 0.00000 0.06000 0.01500 Fe 0
TiM2 0.22770 0.11380 0.00000 0.13500 0.01500 Ti 0
CrM2 0.22770 0.11380 0.00000 0.02500 0.01500 Cr 0
NiM2 0.22770 0.11380 0.00000 0.00500 0.01500 Ni 0
MgM3 1.57720 0.78860 0.00000 0.77500 0.01000 Mg 0
FeM3 1.57720 0.78860 0.00000 0.06000 0.01000 Fe 0
TiM3 1.57720 0.78860 0.00000 0.13500 0.01000 Ti 0
CrM3 1.57720 0.78860 0.00000 0.02500 0.01000 Cr 0
NiM3 1.57720 0.78860 0.00000 0.00500 0.01000 Ni 0
SiT1 0.23260 0.78700 0.90887 0.72000 0.01000 Si 0
AlT1 0.23260 0.78700 0.90887 0.26000 0.01000 Al 0
FeT1 0.23260 0.78700 0.90887 0.02000 0.01000 Fe 0
SiT2 0.56890 0.44050 0.90877 0.72000 0.01000 Si 0
AlT2 0.56890 0.44050 0.90877 0.26000 0.01000 Al 0
FeT2 0.56890 0.44050 0.90877 0.02000 0.01000 Fe 0
O1 0.23610 0.78450 0.96400 1.00000 0.01000 O 0
O2 0.56940 0.44660 0.96330 1.00000 0.01200 O 0
O3 0.35380 0.11300 0.88946 1.00000 0.01900 O 0
O4 0.89600 0.57760 0.88983 1.00000 0.01900 O 0
O5 0.43150 0.65160 0.88940 1.00000 0.02000 O 0
O-H6 0.90170 0.11650 0.96606 0.66000 0.01100 O 1
O6 0.90170 0.11650 0.96606 0.32500 0.01100 O 0
F6 0.90170 0.11650 0.96606 0.01500 0.01100 F 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:55:02+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019915
