#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017641.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_9017641
loop_
_publ_author_name
'Demartin, F.'
'Castellano, C.'
'Campostrini, I.'
_publ_section_title
;
 Therasiaite, (NH4)3KNa2Fe2+Fe3+(SO4)3Cl5, a new sulfate chloride
 from La Fossa Crater, Vulcano, Aeolian islands, Italy
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              203
_journal_page_last               213
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'La Fossa Crater, Vulcano, Aeolian islands, Italy'
_chemical_formula_sum            'Cl5 Fe2 H3 K1.746 N2.254 Na2 O12 S3'
_chemical_name_mineral           Therasiaite
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.10
_cell_angle_gamma                90
_cell_length_a                   18.284
_cell_length_b                   12.073
_cell_length_c                   9.535
_cell_formula_units_Z            4
_cell_volume                     2000.628
_database_code_amcsd             0020043
_exptl_crystal_density_diffrn    2.410
_cod_data_source_file            inputs/fixed/downloads/18/18548.cif
_cod_data_source_block           18548
_cod_original_formula_sum        'Fe2 S3 O12 Cl5 Na2 N2.254 H3 K1.746'
_cod_database_code               9017641
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+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
Fe1 0.61710 0.24642 0.30691 1.00000 0.01405
Fe2 0.78831 0.16054 0.13411 1.00000 0.01475
S1 0.47523 0.07746 0.31396 1.00000 0.01514
S2 0.76294 0.40549 0.28569 1.00000 0.01261
S3 0.77323 0.09989 0.46880 1.00000 0.01358
O1 0.53705 0.13280 0.26520 1.00000 0.02720
O2 0.40790 0.14800 0.25220 0.70000 0.05590
O3 0.49310 0.07600 0.47140 0.70000 0.03200
O4 0.46620 -0.03460 0.25480 0.70000 0.04560
O2* 0.40380 0.07900 0.19870 0.30000 0.03300
O3* 0.46910 0.13130 0.44100 0.30000 0.07000
O4* 0.50210 -0.03260 0.32800 0.30000 0.08400
O5 0.70649 0.34890 0.34670 1.00000 0.01860
O6 0.80393 0.32150 0.22490 1.00000 0.02270
O7 0.81787 0.46040 0.41100 1.00000 0.02280
O8 0.72171 0.48240 0.17020 1.00000 0.03010
O9 0.68928 0.12690 0.42320 1.00000 0.02280
O10 0.79577 0.07770 0.33600 1.00000 0.03060
O11 0.81836 0.18900 0.55450 1.00000 0.03060
O12 0.78380 -0.00090 0.55680 1.00000 0.03610
Cl1 0.93292 0.16126 0.19391 1.00000 0.02456
Cl2 0.64268 0.17794 0.08040 1.00000 0.01930
Cl3 0.59703 0.31622 0.51999 1.00000 0.02348
Cl4 0.76610 0.24305 -0.11708 1.00000 0.02282
Cl5 0.53540 0.38191 0.15459 1.00000 0.02331
Na1 0.77669 0.35490 0.62489 1.00000 0.02420
Na2 0.88338 0.38624 0.05359 1.00000 0.02850
N1 0.62181 0.41700 -0.12330 0.73800 0.05440
H1 0.62181 0.41700 -0.12330 2.95200 0.05440
K1 0.62181 0.41700 -0.12330 0.26200 0.05440
N2 0.62577 0.07360 0.70450 0.83900 0.03700
H2 0.62577 0.07360 0.70450 3.35600 0.03700
K2 0.62577 0.07360 0.70450 0.16100 0.03700
N3 0.91055 -0.09610 0.34400 0.67700 0.04510
H3 0.91055 -0.09610 0.34400 2.70800 0.04510
K3 0.91055 -0.09610 0.34400 0.32300 0.04510
K4 0.94411 0.31507 0.46801 1.00000 0.03360
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020043
