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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/9/00/48/9004801.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_9004801
loop_
_publ_author_name
'Britvin, S. N.'
'Antonov, A. A.'
'Krivovichev, S. V.'
'Armbruster, T.'
'Burns, P. C.'
'Chukanov, N. V.'
_publ_section_title
;Fluorvesuvianite, Ca19(Al,Mg,Fe)13[SiO4]10[Si2O7]4O(F,OH)9, a new mineral
 species from Pitkaranta, Karelia, Russia: Description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1371
_journal_page_last               1380
_journal_paper_doi               10.2113/gscanmin.41.6.1371
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Pitkaranta, Karelia, Russia'
_chemical_formula_sum
'Al10.24 Ca19 F5.76 Fe1.368 H Mg1.36 O72.24 Si17.606'
_chemical_name_mineral           Fluorvesuvianite
_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                   15.5295
_cell_length_b                   15.5295
_cell_length_c                   11.7808
_cell_formula_units_Z            2
_cell_volume                     2841.121
_database_code_amcsd             0005894
_exptl_crystal_density_diffrn    3.399
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Si17.606 Ca19 Fe1.368 Al10.24 Mg1.36 O72.24 F5.76 H'
_cod_database_code               9004801
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
Si1 0.75000 0.25000 0.00000 0.80300 0.00310
Si2 0.81894 0.04068 0.87126 1.00000 0.00970
Si3 0.91766 0.84952 0.36457 1.00000 0.01020
Ca1 0.75000 0.25000 0.25000 1.00000 0.01130
Ca2 0.81096 0.04346 0.37980 1.00000 0.01110
Ca3 0.89923 0.82022 0.88711 1.00000 0.01560
Ca4 0.75000 0.75000 0.14280 0.50000 0.01400
Fe1 0.75000 0.75000 0.05000 0.50000 0.02550
Al2 0.00000 0.00000 0.00000 1.00000 0.01030
Fe3 0.88813 0.12071 0.12691 0.04600 0.00800
Al3 0.88813 0.12071 0.12691 0.78000 0.00800
Mg3 0.88813 0.12071 0.12691 0.17000 0.00800
O1 0.78110 0.17140 0.08690 1.00000 0.01110
O2 0.88350 0.15940 0.27850 1.00000 0.00960
O3 0.95040 0.27820 0.42330 1.00000 0.01040
O4 0.10670 -0.06270 0.02960 1.00000 0.01060
O5 0.83050 0.01480 0.17820 1.00000 0.01210
O6 0.88230 0.72880 0.05900 1.00000 0.01480
O7 0.05640 0.17500 0.32210 1.00000 0.01220
O8 0.09060 0.06100 0.56610 1.00000 0.01040
O9 0.85540 0.85540 0.25000 1.00000 0.01090
O10 0.75000 0.75000 0.86420 1.00000 0.01460
F11 -0.00470 0.06200 0.13740 0.72000 0.01660
O11 -0.00470 0.06200 0.13740 0.28000 0.01660
H 0.75000 0.75000 0.75000 1.00000 0.08000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005894
