data_global
_chemical_name_mineral 'Kieserite'
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 Mg0.55Fe0.45
;
_database_code_amcsd 0021010
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Mg.55 Fe.45) S O5 H2'
_cell_length_a 6.9889
_cell_length_b 7.6014
_cell_length_c 7.7101
_cell_angle_alpha 90
_cell_angle_beta 118.304
_cell_angle_gamma 90
_cell_volume 360.632
_exptl_crystal_density_diffrn      2.810
_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   0.55000   0.00961
Fe   0.00000   0.50000   0.00000   0.45000   0.00961
S   0.00000   0.15413   0.25000   1.00000   0.00855
O1   0.17307   0.04384   0.39605   1.00000   0.01603
O2   0.09347   0.26779   0.15273   1.00000   0.01442
O3   0.00000   0.63940   0.25000   1.00000   0.01308
H   0.09400   0.70400   0.28700   1.00000   0.03600
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 0.00857 0.00971 0.00995 -0.00026 0.00390 0.00065
Fe 0.00857 0.00971 0.00995 -0.00026 0.00390 0.00065
S 0.00669 0.00807 0.01013 0.00000 0.00336 0.00000
O1 0.01050 0.01740 0.01780 0.00461 0.00470 0.00740
O2 0.01410 0.01300 0.01900 0.00161 0.01010 0.00529
O3 0.01220 0.01390 0.01330 0.00000 0.00630 0.00000