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 0020993
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ni.525 Mg.475) S O5 H2'
_cell_length_a 6.8586
_cell_length_b 7.6202
_cell_length_c 7.5448
_cell_angle_alpha 90
_cell_angle_beta 117.842
_cell_angle_gamma 90
_cell_volume 348.674
_exptl_crystal_density_diffrn      2.980
_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   0.52480   0.00822
Mg   0.00000   0.50000   0.00000   0.47520   0.00822
S   0.00000   0.15612   0.25000   1.00000   0.00777
O1   0.17421   0.04590   0.39953   1.00000   0.01420
O2   0.09821   0.26909   0.15246   1.00000   0.01266
O3   0.00000   0.63291   0.25000   1.00000   0.01100
H   0.11100   0.70000   0.29400   1.00000   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
Ni 0.00686 0.00859 0.00841 -0.00026 0.00288 0.00028
Mg 0.00686 0.00859 0.00841 -0.00026 0.00288 0.00028
S 0.00557 0.00763 0.00916 0.00000 0.00264 0.00000
O1 0.00820 0.01600 0.01640 0.00372 0.00416 0.00680
O2 0.01180 0.01170 0.01640 0.00137 0.00820 0.00434
O3 0.00980 0.01230 0.01080 0.00000 0.00470 0.00000