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: T = -80 C
;
_database_code_amcsd 0021013
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg S O5 H2'
_cell_length_a 6.8815
_cell_length_b 7.6534
_cell_length_c 7.6172
_cell_angle_alpha 90
_cell_angle_beta 117.884
_cell_angle_gamma 90
_cell_volume 354.596
_exptl_crystal_density_diffrn      2.592
_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
Mg   0.00000   0.50000   0.00000   0.00566
S   0.00000   0.15635   0.25000   0.00461
O1   0.17541   0.04664   0.39602   0.00910
O2   0.09440   0.26900   0.15044   0.00824
O3   0.00000   0.63431   0.25000   0.00757
H   0.10400   0.70030   0.29100   0.02200
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 0.00494 0.00595 0.00571 -0.00034 0.00217 0.00024
S 0.00351 0.00455 0.00540 0.00000 0.00177 0.00000
O1 0.00578 0.01021 0.01016 0.00271 0.00276 0.00436
O2 0.00810 0.00758 0.01082 0.00065 0.00592 0.00323
O3 0.00700 0.00830 0.00750 0.00000 0.00343 0.00000