#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
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#
# 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_9010673
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
'Orlandi, P.'
_publ_section_title
;
 Thermessaite, K2[AlF3|SO4], a new ino-aluminofluoride-sulfate from La Fossa crater, Vulcano, Aeolian Islands, Italy
 Locality: La Fossa crater, Vulcano, Aeolian Islands, Italy
 Note: z-coordinate of S altered
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              693
_journal_page_last               700
_journal_volume                  46
_journal_year                    2008
_chemical_formula_sum            'Al F3 K2 O4 S'
_chemical_name_mineral           Thermessaite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.810
_cell_length_b                   8.336
_cell_length_c                   6.822
_cell_volume                     614.745
_[local]_cod_data_source_file    05724.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'K2 Al F3 S O4'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-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_U_iso_or_equiv
K 0.69572 0.32309 0.20090 0.02320
Al 0.50000 0.00000 0.00000 0.01020
F1 0.84380 0.44740 0.47730 0.01740
F2 0.50000 0.08400 0.25000 0.01550
S 0.00000 0.18950 0.25000 0.01250
O1 -0.10020 0.09500 0.33010 0.02450
O2 -0.05280 0.29580 0.09360 0.01460
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
K 0.02120 0.02370 0.02460 0.00270 -0.00430 -0.00820
Al 0.01170 0.01160 0.00740 -0.00040 0.00020 0.00000
F1 0.01280 0.02030 0.01910 -0.00230 -0.00150 -0.00130
F2 0.02400 0.01460 0.00770 0.00000 0.00100 0.00000
S 0.01650 0.01020 0.01080 0.00000 0.00040 0.00000
O1 0.03090 0.02150 0.02110 -0.01180 0.00120 0.00580
O2 0.01890 0.01240 0.01250 -0.00140 -0.00260 0.00210