data_global
_chemical_name_mineral 'Schuetteite'
loop_
_publ_author_name
'Weil M'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 57 
_journal_year 2001
_journal_page_first i98
_journal_page_last i100
_publ_section_title
;
 Schuetteite, Hg3(SO4)O2, a re-investigation
;
_database_code_amcsd 0010366
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Hg5 S2 O9'
_cell_length_a 7.0429
_cell_length_b 7.0429
_cell_length_c 10.0166
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 430.283
_exptl_crystal_density_diffrn      9.348
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,2/3-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
Hg1   0.18904   0.50427   0.31516   1.00000   0.01543
Hg2   0.70266   0.00000   0.33330   1.00000   0.01503
S   0.22310   0.00000   0.33330   1.00000   0.01800
O1   0.15530   0.48400   0.04900   1.00000   0.01690
O2A   0.25600   0.20200   0.25780   0.50000   0.02700
O2B   0.13300   0.12300   0.27060   0.50000   0.02700
O3A   0.39900   0.07600   0.43620   0.50000   0.02500
O3B   0.39100   0.13500   0.43100   0.50000   0.02500
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
Hg1 0.01160 0.01295 0.02007 0.00489 -0.00111 -0.00063
Hg2 0.01365 0.01000 0.02020 0.00502 0.00068 0.00140
S 0.01830 0.01790 0.01780 0.00890 -0.00050 -0.00110
O1 0.00900 0.00700 0.02800 -0.00100 -0.00100 -0.00100