data_global
_chemical_name_mineral 'Shakhovite'
loop_
_publ_author_name
'Tillmanns E'
'Krupp R'
'Abraham K'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 30 
_journal_year 1982
_journal_page_first 227
_journal_page_last 235
_publ_section_title
;
 New data on the mercury antimony mineral shakhovite: Chemical composition,
 unit cell and crystal structure
;
_database_code_amcsd 0015689
_chemical_compound_source 'Moschellandsberg, Palatinate, Germany'
_chemical_formula_sum 'Hg4 Sb O6 H3'
_cell_length_a 4.871
_cell_length_b 15.098
_cell_length_c 5.433
_cell_angle_alpha 90
_cell_angle_beta 98.86
_cell_angle_gamma 90
_cell_volume 394.788
_exptl_crystal_density_diffrn      8.607
_symmetry_space_group_name_H-M 'I 1 m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1   0.00000   0.11845   0.00000
Hg2   0.36070   0.78042   0.51700
Sb   0.41690   0.00000   0.48820
O1   0.72200   0.50000   0.63600
O2   0.68000   0.59540   0.09000
O-H3   0.15300   0.59590   0.88700
O-H4   0.15300   0.50000   0.33300
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 0.02140 0.00970 0.01304 0.00405 0.00215 0.00037
Hg2 0.02115 0.01005 0.01988 0.00390 0.00215 -0.00074
Sb 0.00329 0.00797 0.00545 0.00000 0.00038 0.00000
O1 0.01393 0.00127 0.01013 0.00000 0.00126 0.00000
O2 0.00886 0.00878 0.01266 0.00504 0.00126 0.00250
O-H3 0.00886 0.01640 0.01139 -0.00250 0.00380 0.00378
O-H4 0.00506 0.01767 0.00632 0.00000 0.00000 0.00000