data_global
_chemical_name_mineral 'Kieserite'
loop_
_publ_author_name
'Talla D'
'Wildner M'
_journal_name_full 'American Mineralogist'
_journal_volume 104 
_journal_year 2019
_journal_page_first 1732
_journal_page_last 1749
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: T = -160 C
;
_database_code_amcsd 0021014
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg S O5 H2'
_cell_length_a 6.8648
_cell_length_b 7.6684
_cell_length_c 7.6055
_cell_angle_alpha 90
_cell_angle_beta 117.792
_cell_angle_gamma 90
_cell_volume 354.185
_exptl_crystal_density_diffrn      2.595
_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
Mg   0.00000   0.50000   0.00000   0.00431
S   0.00000   0.15710   0.25000   0.00337
O1   0.17522   0.04770   0.39686   0.00648
O2   0.09574   0.26975   0.15109   0.00597
O3   0.00000   0.63384   0.25000   0.00572
H   0.10600   0.69870   0.29000   0.01900
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
Mg 0.00388 0.00445 0.00431 -0.00022 0.00167 0.00014
S 0.00268 0.00342 0.00377 0.00000 0.00131 0.00000
O1 0.00418 0.00732 0.00704 0.00193 0.00186 0.00289
O2 0.00588 0.00573 0.00753 0.00023 0.00417 0.00206
O3 0.00510 0.00623 0.00593 0.00000 0.00259 0.00000