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: Sample Mg0.00Fe1.00
;
_database_code_amcsd 0021012
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe S O5 H2'
_cell_length_a 7.0862
_cell_length_b 7.5545
_cell_length_c 7.7801
_cell_angle_alpha 90
_cell_angle_beta 118.612
_cell_angle_gamma 90
_cell_volume 365.629
_exptl_crystal_density_diffrn      3.087
_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   0.00895
S   0.00000   0.15329   0.25000   0.00754
O1   0.16934   0.04258   0.39810   0.01514
O2   0.09619   0.26810   0.15713   0.01341
O3   0.00000   0.64477   0.25000   0.01220
H   0.09900   0.71700   0.29400   0.03500
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 0.00811 0.00931 0.00909 -0.00010 0.00384 0.00089
S 0.00570 0.00730 0.00910 0.00000 0.00312 0.00000
O1 0.00912 0.01700 0.01770 0.00440 0.00508 0.00796
O2 0.01284 0.01219 0.01770 0.00145 0.00935 0.00533
O3 0.01250 0.01310 0.01160 0.00000 0.00620 0.00000