data_global
_chemical_name_mineral 'Dwornikite'
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
 Note: T = 0 C
;
_database_code_amcsd 0020996
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ni S O5 H2'
_cell_length_a 6.8252
_cell_length_b 7.6070
_cell_length_c 7.4587
_cell_angle_alpha 90
_cell_angle_beta 117.724
_cell_angle_gamma 90
_cell_volume 342.794
_exptl_crystal_density_diffrn      3.348
_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
Ni   0.00000   0.50000   0.00000   0.00577
S   0.00000   0.15681   0.25000   0.00527
O1   0.17279   0.04668   0.40353   0.01106
O2   0.10339   0.27006   0.15477   0.00926
O3   0.00000   0.63108   0.25000   0.00810
H   0.10800   0.69500   0.29400   0.02000
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 0.00521 0.00627 0.00552 -0.00020 0.00223 0.00023
S 0.00403 0.00542 0.00597 0.00000 0.00201 0.00000
O1 0.00650 0.01320 0.01250 0.00321 0.00356 0.00631
O2 0.00890 0.00860 0.01220 0.00120 0.00657 0.00377
O3 0.00760 0.00920 0.00760 0.00000 0.00370 0.00000