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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004769.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_9004769
loop_
_publ_author_name
'Galuskin, E. V.'
'Armbruster, T.'
'Malsy, A.'
'Galuskina, I. O.'
'Sitarz, M.'
_publ_section_title
;Morphology, composition and structure of low-temperature P4/nnc high-fluorine
 vesuvianite whiskers from Polar Yakutia, Russia Sample: VES2 Locality:
 Dokichan River, Tas-Khayakhtakh Mountains, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              843
_journal_page_last               856
_journal_paper_doi               10.2113/gscanmin.41.4.843
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source
'Dokichan River, Tas-Khayakhtakh Mountains, Russia'
_chemical_formula_sum
'Al5.2 Ca9.46 Cl0.23 F1.674 Fe0.62 H2.6 Mg0.516 Na0.04 O37.1 Si8.948 Ti0.164'
_chemical_name_mineral           Vesuvianite
_space_group_IT_number           126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.529
_cell_length_b                   15.529
_cell_length_c                   11.772
_cell_formula_units_Z            4
_cell_volume                     2838.816
_database_code_amcsd             0005862
_exptl_crystal_density_diffrn    3.423
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Ca9.46 Na.04 Fe.62 Al5.2 Mg.516 Ti.164 Si8.948 O37.1 Cl.23 F1.674 H2.6'
_cod_database_code               9004769
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
-x,1/2+y,1/2+z
x,1/2-y,1/2-z
-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
CaX1 0.75000 0.25000 0.75000 1.00000 0.00963
CaX2 0.68884 0.04336 0.87960 1.00000 0.00836
CaX3 0.40146 0.17832 0.61405 1.00000 0.01267
CaX'4 0.75000 -0.25000 0.86270 0.46000 0.01735
NaX'4 0.75000 -0.25000 0.86270 0.04000 0.01735
FeY'1 0.75000 -0.25000 0.93770 0.50000 0.02470
AlY2 0.50000 0.00000 0.50000 1.00000 0.00760
AlY3 0.61260 0.37902 0.87360 0.80000 0.00633
FeY3 0.61260 0.37902 0.87360 0.03000 0.00633
MgY3 0.61260 0.37902 0.87360 0.12900 0.00633
TiY3 0.61260 0.37902 0.87360 0.04100 0.00633
SiZ1 0.75000 0.25000 0.00000 0.94800 0.00317
SiZ2 0.54095 0.18100 0.87120 1.00000 0.00659
SiZ3 0.65064 -0.08227 0.63500 1.00000 0.00760
O1 0.71970 0.32750 0.91470 1.00000 0.00874
O2 0.61690 0.15970 0.77830 1.00000 0.00925
O3 0.54970 0.27860 0.92370 1.00000 0.00811
O4 0.56220 0.10660 0.96990 1.00000 0.00823
O5 0.67020 0.01560 0.67830 1.00000 0.01064
O6 0.72890 -0.11720 0.55990 1.00000 0.01596
O7 0.44430 0.17450 0.82260 1.00000 0.00975
O8 0.59030 -0.06070 0.93450 1.00000 0.00836
O9 0.64310 -0.14310 0.75000 1.00000 0.01229
O10A 0.75000 -0.25000 0.10300 0.50000 0.02533
Cl10B 0.75000 -0.25000 0.16500 0.23000 0.02280
F10B 0.75000 -0.25000 0.16500 0.27400 0.02280
F11 0.43770 -0.00530 0.86400 0.35000 0.01026
O11 0.43770 -0.00530 0.86400 0.65000 0.01026
H11 0.43700 0.02200 0.79800 0.65000 0.05003
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005862
