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 0020992
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ni.236 Mg.764) S O5 H2'
_cell_length_a 6.8909
_cell_length_b 7.6222
_cell_length_c 7.5920
_cell_angle_alpha 90
_cell_angle_beta 117.984
_cell_angle_gamma 90
_cell_volume 352.137
_exptl_crystal_density_diffrn      2.763
_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
Ni   0.00000   0.50000   0.00000   0.23600   0.00964
Mg   0.00000   0.50000   0.00000   0.76400   0.00964
S   0.00000   0.15535   0.25000   1.00000   0.00930
O1   0.17513   0.04528   0.39678   1.00000   0.01540
O2   0.09460   0.26806   0.15065   1.00000   0.01400
O3   0.00000   0.63410   0.25000   1.00000   0.01260
H   0.09200   0.68800   0.28600   1.00000   0.02600
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
Ni 0.00850 0.00920 0.01030 -0.00038 0.00367 0.00037
Mg 0.00850 0.00920 0.01030 -0.00038 0.00367 0.00037
S 0.00710 0.00889 0.01112 0.00000 0.00362 0.00000
O1 0.01000 0.01650 0.01780 0.00400 0.00510 0.00670
O2 0.01330 0.01250 0.01860 0.00110 0.00940 0.00490
O3 0.01040 0.01400 0.01310 0.00000 0.00520 0.00000