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 Mg0.25Fe0.75
;
_database_code_amcsd 0021011
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Mg.248 Fe.752) S O5 H2'
_cell_length_a 7.0417
_cell_length_b 7.579
_cell_length_c 7.753
_cell_angle_alpha 90
_cell_angle_beta 118.491
_cell_angle_gamma 90
_cell_volume 363.659
_exptl_crystal_density_diffrn      2.961
_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_occupancy
_atom_site_U_iso_or_equiv
Mg   0.00000   0.50000   0.00000   0.24800   0.00983
Fe   0.00000   0.50000   0.00000   0.75200   0.00983
S   0.00000   0.15362   0.25000   1.00000   0.00867
O1   0.17096   0.04312   0.39722   1.00000   0.01639
O2   0.09476   0.26783   0.15504   1.00000   0.01461
O3   0.00000   0.64236   0.25000   1.00000   0.01368
H   0.10200   0.71000   0.29000   1.00000   0.03700
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
Mg 0.00898 0.01011 0.00990 -0.00023 0.00410 0.00077
Fe 0.00898 0.01011 0.00990 -0.00023 0.00410 0.00077
S 0.00702 0.00837 0.01003 0.00000 0.00360 0.00000
O1 0.01070 0.01790 0.01820 0.00470 0.00500 0.00790
O2 0.01450 0.01320 0.01900 0.00140 0.01030 0.00530
O3 0.01300 0.01490 0.01320 0.00000 0.00620 0.00000