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 0020994
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Ni.759 Mg.241) S O5 H2'
_cell_length_a 6.8446
_cell_length_b 7.6144
_cell_length_c 7.5018
_cell_angle_alpha 90
_cell_angle_beta 117.804
_cell_angle_gamma 90
_cell_volume 345.837
_exptl_crystal_density_diffrn      3.159
_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   0.75930   0.00713
Mg   0.00000   0.50000   0.00000   0.24070   0.00713
S   0.00000   0.15643   0.25000   1.00000   0.00649
O1   0.17356   0.04637   0.40142   1.00000   0.01303
O2   0.10079   0.26961   0.15372   1.00000   0.01129
O3   0.00000   0.63209   0.25000   1.00000   0.00972
H   0.11100   0.69500   0.29100   1.00000   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 0.00668 0.00739 0.00721 -0.00033 0.00314 0.00028
Mg 0.00668 0.00739 0.00721 -0.00033 0.00314 0.00028
S 0.00525 0.00622 0.00771 0.00000 0.00279 0.00000
O1 0.00780 0.01500 0.01500 0.00366 0.00427 0.00698
O2 0.01110 0.01010 0.01470 0.00108 0.00782 0.00429
O3 0.00910 0.01090 0.00940 0.00000 0.00450 0.00000