data_global
_chemical_name_mineral 'Szomolnokite'
loop_
_publ_author_name
'Talla D'
'Wildner M'
_journal_name_full 'American Mineralogist'
_journal_volume 104 
_journal_year 2019
_journal_page_first 1732
_journal_page_last 1749
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: T = -80 C
;
_database_code_amcsd 0021015
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe S O5 H2'
_cell_length_a 7.0580
_cell_length_b 7.5663
_cell_length_c 7.7576
_cell_angle_alpha 90
_cell_angle_beta 118.454
_cell_angle_gamma 90
_cell_volume 364.234
_exptl_crystal_density_diffrn      3.099
_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_U_iso_or_equiv
Fe   0.00000   0.50000   0.00000   0.00582
S   0.00000   0.15447   0.25000   0.00507
O1   0.16874   0.04405   0.39968   0.01016
O2   0.09854   0.26941   0.15838   0.00889
O3   0.00000   0.64418   0.25000   0.00850
H   0.10800   0.71600   0.29400   0.02800
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
Fe 0.00531 0.00572 0.00630 -0.00003 0.00266 0.00064
S 0.00382 0.00462 0.00651 0.00000 0.00225 0.00000
O1 0.00629 0.01111 0.01199 0.00299 0.00347 0.00538
O2 0.00832 0.00798 0.01216 0.00074 0.00633 0.00344
O3 0.00840 0.00880 0.00870 0.00000 0.00439 0.00000