#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005201.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_9005201
loop_
_publ_author_name
'Amisano-Canesi A'
'Chiari, G.'
'Ferraris, G.'
'Ivaldi, G.'
'Soboleva, S. V.'
_publ_section_title
;
 Muscovite- and phengite-3T: crystal structure and conditions of formation
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              489
_journal_page_last               496
_journal_volume                  6
_journal_year                    1994
_chemical_compound_source        Dora-Maira
_chemical_formula_sum
'Al1.87 H2 K0.92 Mg0.6 Na0.01 O12 Si3.54 Ti0.02'
_chemical_name_mineral           Muscovite-3T
_space_group_IT_number           151
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_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                   5.212
_cell_length_b                   5.212
_cell_length_c                   29.804
_cell_volume                     701.155
_database_code_amcsd             0006547
_exptl_crystal_density_diffrn    2.811
_cod_original_formula_sum        'K.92 Na.01 Al1.87 Mg.6 Ti.02 Si3.54 O12 H2'
_cod_database_code               9005201
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
K 0.12770 0.25540 0.16667 0.92000 0.01030
Na 0.12770 0.25540 0.16667 0.01000 0.01030
AlM2 0.79690 0.89850 0.00000 1.00000 0.01320
MgM2 0.79690 0.89850 0.00000 0.60000 0.01320
TiM3_1 0.45560 0.22780 0.00000 0.01000 0.01210
AlM3 0.45560 0.22780 0.00000 0.41000 0.01210
TiM3_2 0.45560 0.22780 0.00000 0.01000 0.01210
AlT1 0.78620 0.58120 0.09029 0.11500 0.01090
SiT1 0.78620 0.58120 0.09029 0.88500 0.01090
AlT2 0.46780 0.92090 0.09024 0.11500 0.01050
SiT2 0.46780 0.92090 0.09024 0.88500 0.01050
O1 0.75580 0.56830 0.03612 1.00000 0.01700
O2 0.49980 0.93740 0.03620 1.00000 0.01600
O3 0.65190 0.77500 0.11282 1.00000 0.01820
O4 0.12640 0.71790 0.10738 1.00000 0.01930
O5 0.60190 0.25100 0.11251 1.00000 0.02100
O6 0.12360 0.19390 0.03511 1.00000 0.01930
H 0.10200 0.35900 0.03000 1.00000 0.05000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:23+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'TiM3'  converted to 'TiM3_1'
duplicated label 'TiM3' at index 6 converted to 'TiM3_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006547
