data_global
_chemical_name_mineral 'Thermessaite'
loop_
_publ_author_name
'Demartin F'
'Gramaccioli C M'
'Campostrini I'
'Orlandi P'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 46 
_journal_year 2008
_journal_page_first 693
_journal_page_last 700
_publ_section_title
;
 Thermessaite, K2[AlF3|SO4], a new ino-aluminofluoride-sulfate from La Fossa crater, Vulcano, Aeolian Islands, Italy
 Note: z-coordinate of S altered
;
_database_code_amcsd 0006194
_chemical_compound_source 'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum 'K2 Al F3 S O4'
_cell_length_a 10.810
_cell_length_b 8.336
_cell_length_c 6.822
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 614.745
_exptl_crystal_density_diffrn      2.790
_symmetry_space_group_name_H-M 'P b c n'
loop_
_space_group_symop_operation_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