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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010665.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_9010665
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
'Orlandi, P.'
_publ_section_title
;
 Knasibfite, K3Na4[SiF6]3[BF4], a new hexafluorosilicate-tetrafluoroborate
 from La Fossa Crater, Vulcano, Aeolian Islands, Italy
 Locality: La Fossa Crater, Vulcano, Aeolian Islands, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              447
_journal_page_last               453
_journal_volume                  46
_journal_year                    2008
_chemical_formula_sum            'B F22 K3 Na4 Si3'
_chemical_name_mineral           Knasibfite
_space_group_IT_number           44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.522
_cell_length_b                   17.106
_cell_length_c                   9.175
_cell_volume                     866.664
_exptl_crystal_density_diffrn    2.768
_[local]_cod_chemical_formula_sum_orig 'K3 Na4 Si3 F22 B'
_cod_database_code               9010665
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
-x,-y,z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.03990 0.02830 0.03760 0.00000 0.00000 0.00880
K2 0.02730 0.02420 0.02820 0.00000 0.00000 0.00000
Na1 0.03750 0.03190 0.03040 0.00000 0.00000 0.00110
Na2 0.02470 0.01950 0.02350 0.00000 0.00000 -0.00360
Si1 0.01720 0.01470 0.02420 0.00000 0.00000 0.00000
Si2 0.01920 0.01820 0.02010 0.00000 0.00000 -0.00150
F1 0.02700 0.05000 0.02300 0.00000 0.00000 0.00000
F2 0.03800 0.05700 0.02300 0.00000 0.00000 0.00000
F3 0.03120 0.02850 0.05070 0.01530 -0.00140 0.00350
F4 0.07900 0.04400 0.01900 0.00000 0.00000 -0.00900
F5 0.04800 0.02800 0.02300 0.00000 0.00000 -0.00500
F6 0.02990 0.02980 0.04550 0.01310 0.00430 0.00630
F7 0.04100 0.03590 0.05000 0.01830 0.01110 0.00640
F8 0.02700 0.03200 0.03500 0.00000 0.00420 0.00000
F9 0.05300 0.03400 0.03600 0.00000 0.00000 0.01600
B 0.03000 0.02200 0.02500 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1 0.50000 0.37387 0.28260 0.03530
K2 0.50000 0.00000 0.44480 0.02660
Na1 0.00000 0.17140 0.35140 0.03330
Na2 0.00000 0.35830 0.60390 0.02260
Si1 0.00000 0.00000 0.20300 0.01870
Si2 0.50000 0.21420 0.51930 0.01920
F1 0.00000 0.00000 0.38640 0.03340
F2 0.00000 0.00000 0.02420 0.03930
F3 0.21440 0.06970 0.20940 0.03680
F4 0.50000 0.22540 0.69870 0.04730
F5 0.50000 0.20380 0.33690 0.03280
F6 0.71560 0.14567 0.53180 0.03500
F7 0.28530 0.28234 0.50000 0.04230
F8 0.20430 0.50000 0.22550 0.03140
F9 0.00000 0.43320 0.39870 0.04120
B 0.00000 0.50000 0.31310 0.02600
_journal_paper_doi 10.3749/canmin.46.2.447