data_global
_amcsd_formula_title 'K2Fe(SO4)2(H2O)6'
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 0004777
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K2 Fe S2 O14 H12'
_cell_length_a 9.0822
_cell_length_b 12.2786
_cell_length_c 6.1765
_cell_angle_alpha 90
_cell_angle_beta 104.568
_cell_angle_gamma 90
_cell_volume 666.638
_exptl_crystal_density_diffrn      2.163
_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   0.13292   0.34612   0.34165   0.03318
FeM   0.00000   0.00000   0.00000   0.01664
S   0.41170   0.13502   0.72661   0.02074
O1   0.40650   0.22972   0.57580   0.03700
O2   0.55530   0.07640   0.75030   0.04410
O3   0.28558   0.06087   0.62220   0.02760
O4   0.39600   0.17192   0.94760   0.03030
OW1   0.17250   0.11375   0.17140   0.02840
OW2  -0.17268   0.11702   0.03110   0.02650
OW3  -0.00450  -0.07101   0.30230   0.02740
H11   0.21500   0.08800   0.29800   0.02900
H12   0.24700   0.12100   0.10800   0.06100
H21  -0.26200   0.10200  -0.07000   0.03500
H22  -0.12800   0.18500   0.03400   0.07000
H31  -0.09300  -0.07000   0.34100   0.05500
H32   0.04000  -0.14100   0.35400   0.06100
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 0.03350 0.03210 0.02810 -0.00240 0.00880 -0.00020
FeM 0.01520 0.01710 0.01570 -0.00117 0.00047 0.00022
S 0.01660 0.02060 0.01740 -0.00235 0.00160 -0.00192
O1 0.05150 0.02580 0.02420 -0.01210 0.00380 0.00410
O2 0.02020 0.05980 0.04100 0.01090 -0.00160 -0.01330
O3 0.02300 0.02610 0.02630 -0.00830 0.00510 -0.00560
O4 0.03770 0.02800 0.01990 -0.00310 0.00810 -0.00400
OW1 0.02280 0.03090 0.02140 -0.00720 -0.00130 0.00040
OW2 0.02100 0.02370 0.02840 0.00280 0.00430 0.00110
OW3 0.03070 0.02530 0.02140 0.00320 0.00840 0.00370