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
;
_database_code_amcsd 0020995
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ni S O5 H2'
_cell_length_a 6.8290
_cell_length_b 7.6047
_cell_length_c 7.4626
_cell_angle_alpha 90
_cell_angle_beta 117.749
_cell_angle_gamma 90
_cell_volume 342.981
_exptl_crystal_density_diffrn      3.346
_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   0.00639
S   0.00000   0.15664   0.25000   0.00579
O1   0.17289   0.04649   0.40331   0.01205
O2   0.10307   0.26994   0.15466   0.01011
O3   0.00000   0.63135   0.25000   0.00883
H   0.10800   0.69400   0.29600   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 0.00572 0.00692 0.00624 -0.00025 0.00253 0.00018
S 0.00441 0.00591 0.00668 0.00000 0.00229 0.00000
O1 0.00710 0.01420 0.01360 0.00370 0.00380 0.00690
O2 0.00950 0.00950 0.01350 0.00135 0.00710 0.00430
O3 0.00790 0.01030 0.00820 0.00000 0.00370 0.00000