#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001958.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_9001958
loop_
_publ_author_name
'Brigatti, M. F.'
'Frigieri, P.'
'Poppi, L.'
_publ_section_title
;Crystal chemistry of Mg-, Fe-bearing muscovites-2M1 Sample C3-29b from
 peraluminous granites at Northern Victoria Land, Antarctica
;
_journal_name_full               'American Mineralogist'
_journal_page_first              775
_journal_page_last               785
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
'Al2.8 Ca0.06 F0.04 Fe0.08 H0.28 K0.88 Mg0.06 Na0.06 O11.96 Si3.08 Ti0.02'
_chemical_name_mineral           Muscovite-2M1
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.78
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.188
_cell_length_b                   8.996
_cell_length_c                   20.082
_cell_volume                     932.487
_database_code_amcsd             0002019
_exptl_crystal_density_diffrn    2.846
_cod_original_formula_sum
'(K.88 Na.06 Ca.06) Si3.08 Al2.8 Ti.02 Fe.08 Mg.06 H.28 O11.96 F.04'
_cod_database_code               9001958
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
K 0.00000 0.09898 0.25000 0.88000
Na 0.00000 0.09898 0.25000 0.06000
Ca 0.00000 0.09898 0.25000 0.06000
Si1 0.45140 0.25854 0.13533 0.77000
Al1_1 0.45140 0.25854 0.13533 0.23000
Si2 0.96530 0.42973 0.13533 0.77000
Al2_1 0.96530 0.42973 0.13533 0.23000
Ti2 0.24980 0.08332 0.00003 0.01000
Fe2 0.24980 0.08332 0.00003 0.04000
Mg2 0.24980 0.08332 0.00003 0.03000
Al2_2 0.24980 0.08332 0.00003 0.92000
Al1_2 0.75000 0.25000 0.00000 0.04000
H 0.87000 0.14500 0.06200 0.14000
O11 0.75130 0.31090 0.15723 1.00000
O21 0.25110 0.37050 0.16872 1.00000
O22 0.41680 0.09330 0.16823 1.00000
O31 0.38380 0.25140 0.05333 1.00000
O32 0.96140 0.44400 0.05332 1.00000
O4 0.95740 0.06170 0.05023 0.98000
F4 0.95740 0.06170 0.05023 0.02000
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
;
2024-08-07T19:38:20+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 10 converted to 'Al2_2'
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 11 converted to 'Al1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002019
