data_global
_chemical_name_mineral 'Picromerite'
loop_
_publ_author_name
'Bosi F'
'Belardi G'
'Ballirano P'
_journal_name_full 'American Mineralogist'
_journal_volume 94 
_journal_year 2009
_journal_page_first 74
_journal_page_last 82
_publ_section_title
;
 Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
 with M2+= Mg, Fe, Co, Ni, Cu, and Zn
;
_database_code_amcsd 0004776
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K2 Mg S2 O14 H12'
_cell_length_a 9.0954
_cell_length_b 12.2484
_cell_length_c 6.1335
_cell_angle_alpha 90
_cell_angle_beta 104.880
_cell_angle_gamma 90
_cell_volume 660.383
_exptl_crystal_density_diffrn      2.025
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-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   0.13134   0.34617   0.34067   0.03040
MgM   0.00000   0.00000   0.00000   0.01600
S   0.41077   0.13607   0.72574   0.01749
O1   0.40448   0.23014   0.57271   0.03330
O2   0.55583   0.07906   0.75430   0.04100
O3   0.28666   0.06067   0.62018   0.02365
O4   0.39265   0.17398   0.94652   0.02720
OW1   0.16878   0.10875   0.16561   0.02416
OW2  -0.16687   0.11337   0.03085   0.02245
OW3  -0.00576  -0.06931   0.29752   0.02324
H11   0.20800   0.09000   0.28400   0.04500
H12   0.23200   0.12400   0.10400   0.03200
H21  -0.24500   0.10400  -0.05400   0.04900
H22  -0.14500   0.17700  -0.00300   0.04000
H31  -0.07300  -0.06600   0.34000   0.07500
H32   0.02700  -0.13100   0.33400   0.05100
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 0.03259 0.03123 0.02921 -0.00269 0.01124 -0.00037
MgM 0.01540 0.01680 0.01570 -0.00110 0.00370 0.00020
S 0.01540 0.01931 0.01754 -0.00266 0.00382 -0.00196
O1 0.05110 0.02420 0.02400 -0.01280 0.00830 0.00230
O2 0.01850 0.05520 0.04560 0.00990 0.00160 -0.01020
O3 0.02140 0.02400 0.02570 -0.00800 0.00640 -0.00590
O4 0.03770 0.02610 0.01930 -0.00450 0.01030 -0.00480
OW1 0.02190 0.02840 0.02080 -0.00740 0.00290 -0.00050
OW2 0.01920 0.02080 0.02720 0.00130 0.00580 0.00100
OW3 0.02800 0.02190 0.02250 0.00280 0.01140 0.00370