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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010636.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_9010636
loop_
_publ_author_name
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;
 Demartinite, a new polymorph of K2SiF6 from La Fossa Crater, Vulcano,
 Aeolian Islands, Italy
 Locality: La Fossa Crater, Vulcano Island, Aeolian Archipelago, Sicily, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1275
_journal_page_last               1280
_journal_volume                  45
_journal_year                    2007
_chemical_formula_sum            'F6 K2 Si'
_chemical_name_mineral           Demartinite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.6461
_cell_length_b                   5.6461
_cell_length_c                   9.2322
_cell_volume                     254.878
_exptl_crystal_density_diffrn    2.870
_[local]_cod_chemical_formula_sum_orig 'K2 Si F6'
_cod_database_code               9010636
_amcsd_database_code             AMCSD#0006117
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,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 0.01880 0.01880 0.02100 0.00940 0.00000 0.00000
K2 0.02440 0.02440 0.02940 0.01220 0.00000 0.00000
Si 0.01340 0.01340 0.01420 0.00670 0.00000 0.00000
F1 0.01850 0.02420 0.02480 0.00930 -0.00790 -0.00400
F2 0.01840 0.02600 0.02400 0.00920 -0.00680 -0.00340
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.66667 0.33333 0.09275
K2 0.00000 0.00000 0.81199
Si 0.33333 0.66667 0.97559
F1 0.61751 0.80875 0.07798
F2 0.05287 0.52644 0.86889