data_global
_chemical_name_mineral 'Simonite'
loop_
_publ_author_name
'Engel P'
'Nowacki W'
'Balic-Zunic T'
'Scavnicar S'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 161 
_journal_year 1982
_journal_page_first 159
_journal_page_last 166
_publ_section_title
;
 The crystal structure of simonite, TlHgAs3S6
;
_database_code_amcsd 0010851
_chemical_formula_sum 'Tl Hg As3 S6'
_cell_length_a 5.948
_cell_length_b 11.404
_cell_length_c 15.979
_cell_angle_alpha 90
_cell_angle_beta 90.15
_cell_angle_gamma 90
_cell_volume 1083.868
_exptl_crystal_density_diffrn      5.038
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl   0.38550   0.38393   0.31816
Hg   0.93650   0.39814   0.09751
As1   0.01920   0.13080   0.43200
As2   0.39890   0.15840   0.08250
As3   0.70250   0.13010   0.25150
S1   0.37780   0.34190   0.12020
S2   0.78010   0.13130   0.11310
S3   0.39310   0.14190   0.45020
S4   0.92790   0.32720   0.44200
S5   0.07160   0.13940   0.28820
S6   0.87720   0.43930   0.24300
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
Tl 0.03513 0.03248 0.04152 -0.00412 0.00602 0.00272
Hg 0.03423 0.03360 0.01694 0.00292 -0.00193 -0.00365
As1 0.01792 0.01779 0.01591 -0.00103 -0.00265 -0.00092
As2 0.01506 0.02108 0.01682 -0.00223 0.00048 0.00231
As3 0.01721 0.01977 0.01500 0.00344 0.00024 0.00046
S1 0.01989 0.02635 0.02328 0.00498 -0.00169 -0.00277
S2 0.02222 0.02306 0.01940 0.00326 0.00072 0.00277
S3 0.01936 0.02701 0.01682 0.00086 -0.00193 0.00185
S4 0.02366 0.02240 0.01940 0.00309 -0.00144 0.00185
S5 0.01936 0.02306 0.01682 -0.00275 -0.00144 -0.00231
S6 0.02007 0.01911 0.01811 0.00395 0.00096 0.00000