data_global
_chemical_name_mineral 'Magnanelliite'
loop_
_publ_author_name
'Biagioni C'
'Bindi L'
'Kampf A R'
_journal_name_full 'Minerals'
_journal_volume 9 
_journal_year 2019
_journal_page_first 
_journal_page_last 779
_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
;
_database_code_amcsd 0020909
_chemical_compound_source 'Monte Arsiccio mine, Apuan Alps, Italy'
_chemical_formula_sum 'K3 (Fe1.844 Al.156) S4 O19 H5'
_cell_length_a 7.5491
_cell_length_b 16.8652
_cell_length_c 12.1574
_cell_angle_alpha 90
_cell_angle_beta 94.0640
_cell_angle_gamma 90
_cell_volume 1543.953
_exptl_crystal_density_diffrn      2.847
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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_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_
_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