data_global
_chemical_name_mineral 'Kieserite'
loop_
_publ_author_name
'Bregeault J'
'Herpin P'
'Manoli J'
'Pannetier G'
_journal_name_full 'Bulletin de la Societe Chimique de France'
_journal_volume 1970 
_journal_year 1970
_journal_page_first 4243
_journal_page_last 4248
_publ_section_title
;
 Affinement de la structure de la kieserite MgSO4*H2O
 _cod_database_code 1100087
;
_database_code_amcsd 0018262
_chemical_compound_source 'Gebra-Lohra mine, Germany'
_chemical_formula_sum 'Mg S O5 H2'
_cell_length_a 6.891
_cell_length_b 7.624
_cell_length_c 7.645
_cell_angle_alpha 90
_cell_angle_beta 117.683
_cell_angle_gamma 90
_cell_volume 355.670
_exptl_crystal_density_diffrn      2.584
_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   0.00849
S   0.00000   0.15480   0.25000   0.00494
O1   0.17550   0.04450   0.39420   0.01343
O2   0.08950   0.26670   0.14850   0.01241
O3   0.00000   0.63660   0.25000   0.01026
H   0.12500   0.70800   0.29800   0.01672
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 0.01207 0.00589 0.00813 -0.00016 0.00335 -0.00005
S 0.00245 0.00294 0.00604 0.00000 0.00188 0.00000
O1 0.01453 0.00972 0.01579 0.00495 0.00795 0.00654
O2 0.01339 0.01001 0.01463 0.00000 0.00942 0.00549
O3 0.01415 0.01001 0.01022 0.00000 0.00544 0.00000