data_global
_chemical_name_mineral 'Kieserite'
loop_
_publ_author_name
'Talla D'
'Balla M'
'Aicher C'
'Lengauer C L'
'Wildner M'
_journal_name_full 'American Mineralogist'
_journal_volume 105 
_journal_year 2020
_journal_page_first 1472
_journal_page_last 1489
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
;
_database_code_amcsd 0020991
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg S O5 H2'
_cell_length_a 6.9103
_cell_length_b 7.634
_cell_length_c 7.643
_cell_angle_alpha 90
_cell_angle_beta 118.002
_cell_angle_gamma 90
_cell_volume 355.992
_exptl_crystal_density_diffrn      2.582
_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   0.00888
S   0.00000   0.15497   0.25000   0.00747
O1   0.17593   0.04489   0.39450   0.01366
O2   0.09189   0.26783   0.14938   0.01275
O3   0.00000   0.63513   0.25000   0.01115
H   0.10300   0.70200   0.29400   0.03300
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 0.00797 0.00918 0.00902 -0.00049 0.00361 0.00049
S 0.00592 0.00718 0.00885 0.00000 0.00308 0.00000
O1 0.00890 0.01470 0.01570 0.00380 0.00440 0.00640
O2 0.01250 0.01160 0.01680 0.00128 0.00910 0.00470
O3 0.01080 0.01190 0.01100 0.00000 0.00530 0.00000