#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017764.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_9017764
loop_
_publ_author_name
'Biagioni, C.'
'Bindi, L.'
'Mauro, D.'
Halenius
U
_publ_section_title
;
 Crystal chemistry of sulfates from the Apuan Alps (Tuscany, Italy).
 V. Scordariite, K8(Fe3+0.67[]0.33)[Fe3+3O(SO4)6(H2O)3]2(H2O)11:
 A new metavoltine-related mineral
;
_journal_name_full               Minerals
_journal_page_last               702
_journal_volume                  9
_journal_year                    2019
_chemical_compound_source        'Monte Arsiccio mine, Apuan Alps, Italy'
_chemical_formula_sum            'Fe6.66 H34 K7.5 Na0.5 O67 S12'
_chemical_name_mineral           Scordariite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.7583
_cell_length_b                   9.7583
_cell_length_c                   53.687
_cell_volume                     4427.393
_database_code_amcsd             0020908
_exptl_crystal_density_diffrn    2.439
_cod_data_source_file            inputs/fixed/downloads/18/18728.cif
_cod_data_source_block           18728
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'K7.5 Na.5 Fe6.66 S12 O67 H34'
_cod_database_code               9017764
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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 0.03830 0.03830 0.05300 0.01920 0.00000 0.00000
K2 0.03640 0.03640 0.03000 0.01820 0.00000 0.00000
K3 0.03810 0.03810 0.04270 0.01910 0.00000 0.00000
K4 0.07400 0.03500 0.03200 0.02900 -0.00600 -0.00140
Na4 0.07400 0.03500 0.03200 0.02900 -0.00600 -0.00140
Fe1 0.01280 0.01280 0.02290 0.00600 0.00270 0.00020
Fe2 0.01790 0.01790 0.02140 0.00890 0.00000 0.00000
S1 0.01590 0.02820 0.01960 0.01300 0.00230 -0.00150
S2 0.01630 0.02040 0.02120 0.01020 -0.00330 -0.00150
O1 0.02600 0.03700 0.03800 0.01600 0.01100 0.02100
O2 0.01600 0.02000 0.03500 0.00590 0.00440 -0.00460
O3 0.04700 0.06600 0.02600 0.03200 -0.00500 0.00300
O4 0.04400 0.02300 0.03900 0.02200 0.00200 0.00700
O5 0.02100 0.01700 0.04200 0.00850 0.01200 -0.00040
O6 0.03600 0.02600 0.02800 0.02000 -0.01200 -0.00880
O7 0.03000 0.03400 0.06300 0.02500 0.01000 0.00500
O8 0.07000 0.06600 0.03000 0.04700 0.01300 0.01200
O9 0.01400 0.01400 0.01800 0.00710 0.00000 0.00000
Wat1 0.07400 0.03500 0.03200 0.02900 -0.00600 -0.00140
OW2 0.04900 0.02800 0.05000 0.02700 -0.01700 -0.01400
OW3 0.02000 0.02300 0.04100 0.00800 0.00000 0.01300
Wat4 0.07400 0.07400 0.28000 0.03700 0.00000 0.00000
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
K1 0.00000 0.00000 0.50000 1.00000 0.04310
K2 0.00000 0.00000 0.67094 1.00000 0.03430
K3 0.00000 0.00000 0.25116 1.00000 0.03960
K4 0.25520 0.00630 0.14591 0.41670 0.04650
Na4 0.00000 0.00000 0.17490 0.25000 0.04650
Fe1 0.16140 0.45181 0.07854 1.00000 0.01640
Fe2 0.00000 0.00000 0.00000 0.66000 0.01900
S1 0.02166 0.60900 0.11696 1.00000 0.02040
S2 0.02118 0.60291 0.04015 1.00000 0.01890
O1 0.23420 0.39090 0.10990 1.00000 0.03360
O2 0.01320 0.48770 0.09922 1.00000 0.02520
O3 0.04730 0.57170 0.14198 1.00000 0.04480
O4 0.38930 0.26350 0.11451 1.00000 0.03310
O5 0.26360 0.35700 0.05845 1.00000 0.02700
O6 0.07670 0.48980 0.04637 1.00000 0.02820
O7 0.47140 0.32350 0.04257 1.00000 0.03860
O8 0.07680 0.66650 0.01534 1.00000 0.04950
O9 0.00000 0.00000 0.58722 1.00000 0.01540
Wat1 0.27400 0.05940 0.15440 0.50000 0.04650
OW2 0.24950 0.03130 0.07737 1.00000 0.03880
OW3 0.18260 0.00960 0.02341 1.00000 0.02900
Wat4 0.00000 0.00000 0.11720 1.00000 0.14200
H21 0.26100 0.07400 0.06140 1.00000 0.06000
H22 0.24600 0.07700 0.09200 1.00000 0.05000
H31 0.16000 0.03700 0.03870 1.00000 0.10000
H32 0.17100 -0.08600 0.02800 1.00000 0.08000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020908