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 = -160 C
;
_database_code_amcsd 0021016
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe S O5 H2'
_cell_length_a 7.0404
_cell_length_b 7.5756
_cell_length_c 7.7450
_cell_angle_alpha 90
_cell_angle_beta 118.368
_cell_angle_gamma 90
_cell_volume 363.476
_exptl_crystal_density_diffrn      3.105
_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   0.00387
S   0.00000   0.15512   0.25000   0.00351
O1   0.16853   0.04497   0.40047   0.00700
O2   0.09991   0.27015   0.15910   0.00624
O3   0.00000   0.64381   0.25000   0.00616
H   0.10900   0.71200   0.29200   0.02100
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 0.00364 0.00378 0.00416 0.00003 0.00182 0.00046
S 0.00283 0.00326 0.00436 0.00000 0.00162 0.00000
O1 0.00455 0.00773 0.00792 0.00210 0.00231 0.00347
O2 0.00607 0.00564 0.00832 0.00030 0.00450 0.00221
O3 0.00600 0.00640 0.00640 0.00000 0.00316 0.00000