#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017765.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_9017765
loop_
_publ_author_name
'Biagioni, C.'
'Bindi, L.'
'Kampf, A. R.'
_publ_section_title
;
 Crystal-chemistry of sulfates from the Apuan Alps (Tuscany, Italy).
 VII. Magnanelliite, K3Fe3+2(SO4)4 (OH)(H2O)2, a new sulfate from the Monte Arsiccio mine
;
_journal_name_full               Minerals
_journal_page_last               779
_journal_volume                  9
_journal_year                    2019
_chemical_compound_source        'Monte Arsiccio mine, Apuan Alps, Italy'
_chemical_formula_sum            'Al0.156 Fe1.844 H5 K3 O19 S4'
_chemical_name_mineral           Magnanelliite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.0640
_cell_angle_gamma                90
_cell_length_a                   7.5491
_cell_length_b                   16.8652
_cell_length_c                   12.1574
_cell_volume                     1543.953
_database_code_amcsd             0020909
_exptl_crystal_density_diffrn    2.847
_cod_data_source_file            inputs/fixed/downloads/18/18729.cif
_cod_data_source_block           18729
_cod_original_formula_sum        'K3 (Fe1.844 Al.156) S4 O19 H5'
_cod_database_code               9017765
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
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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 0.01660 0.01590 0.02540 0.00000 -0.00192 0.00000
K2 0.01630 0.02160 0.01990 0.00140 -0.00057 0.00336
K3 0.03500 0.02040 0.11500 0.00000 0.03150 0.00000
FeM 0.00932 0.00971 0.01008 -0.00020 -0.00006 -0.00023
AlM 0.00932 0.00971 0.01008 -0.00020 -0.00006 -0.00023
S1 0.00967 0.01272 0.01319 0.00007 -0.00016 -0.00333
S2 0.00850 0.01090 0.01360 0.00000 -0.00137 0.00000
S3 0.01200 0.00910 0.01370 0.00000 -0.00059 0.00000
O1 0.01310 0.02350 0.03030 0.00590 0.00040 -0.00570
O2 0.02350 0.02160 0.01450 -0.00370 0.00200 0.00160
O3 0.01390 0.01650 0.01920 -0.00420 -0.00420 -0.00090
O4 0.02000 0.01400 0.01320 0.00330 -0.00070 -0.00350
O5 0.01810 0.01940 0.01990 -0.00310 -0.00030 0.00680
O6 0.01300 0.01820 0.01940 -0.00530 -0.00400 0.00340
O7 0.01570 0.01760 0.02810 -0.00550 -0.00060 -0.00270
O8 0.02520 0.01340 0.01510 0.00330 -0.00060 -0.00290
O9 0.02360 0.01440 0.02240 0.00000 0.01280 0.00000
OW 0.01630 0.01650 0.01630 -0.00230 0.00330 0.00110
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 0.47386 0.75000 1.00000 0.01948
K2 0.25000 0.75000 0.50000 1.00000 0.01933
K3 0.50000 0.38275 0.75000 1.00000 0.05550
FeM 0.62274 0.61296 0.63184 0.92200 0.00974
AlM 0.62274 0.61296 0.63184 0.07800 0.00974
S1 0.26061 0.54093 0.50625 1.00000 0.01191
S2 0.00000 0.68219 0.75000 1.00000 0.01108
S3 0.50000 0.77442 0.75000 1.00000 0.01165
O1 0.10021 0.58741 0.49271 1.00000 0.02240
O2 0.26489 0.48569 0.59890 1.00000 0.01980
O3 0.41708 0.59614 0.51901 1.00000 0.01680
O4 0.71804 0.50446 0.59846 1.00000 0.01580
O5 0.00565 0.73042 0.65120 1.00000 0.01920
O6 0.84128 0.62861 0.73791 1.00000 0.01710
O7 0.65733 0.82197 0.77449 1.00000 0.02060
O8 0.52637 0.72121 0.65304 1.00000 0.01800
O9 0.50000 0.56792 0.75000 1.00000 0.01960
OW 0.75853 0.66104 0.50743 1.00000 0.01630
H1 0.84200 0.69320 0.53800 1.00000 0.07100
H2 0.80300 0.62070 0.47100 1.00000 0.09300
H3 0.59800 0.54800 0.78700 0.50000 0.05300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020909