data_global
_chemical_name_mineral 'Hanauerite'
loop_
_publ_author_name
'Pekov I V'
'Zubkova N V'
'Britvin S N'
'Agakhanov A A'
'Polekhovsky Y S'
'Pushcharovsky D Y'
'Mohn G'
'Desor J'
'Blass G'
_journal_name_full 'Crystals'
_journal_volume 13 
_journal_year 2023
_journal_page_first 
_journal_page_last 1218
_publ_section_title
;
 A new mineral hanauerite, AgHgSI, and common crystal chemical features of
 natural mercury sulphohalides
;
_database_code_amcsd 0021231
_chemical_compound_source 'Schone Aussicht mine, Dernbach,Westerwald, Germany'
_chemical_formula_sum 'Hg Ag (I.755 Br.245) S'
_cell_length_a 9.932
_cell_length_b 4.6219
_cell_length_c 9.891
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 454.043
_exptl_crystal_density_diffrn      6.670
_symmetry_space_group_name_H-M 'P m m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,z'
  '-x,y,-z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,y,-z'
  '1/2-x,-y,z'
  '-x,-y,-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   0.25000   0.50000   0.75732   1.00000   0.04130
Hg2   0.00000   0.50000   0.50000   1.00000   0.04210
Ag   0.08270   0.00000   0.21960   0.74400   0.06510
Ag*   0.03880   0.00000   0.16440   0.25600   0.06510
I1   0.25000   0.00000   0.47676   0.57000   0.03240
Br1   0.25000   0.00000   0.47676   0.43000   0.03240
I2   0.25000   0.00000   0.99018   0.94000   0.03490
Br2   0.25000   0.00000   0.99018   0.06000   0.03490
S   0.48810   0.50000   0.73860   1.00000   0.02850
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 0.03370 0.04080 0.04930 0.00000 0.00000 0.00000
Hg2 0.05210 0.04040 0.03370 0.00000 -0.00640 0.00000
Ag 0.09000 0.03320 0.07200 0.00000 0.03500 0.00000
Ag' 0.09000 0.03320 0.07200 0.00000 0.03500 0.00000
I1 0.03250 0.02330 0.04140 0.00000 0.00000 0.00000
Br1 0.03250 0.02330 0.04140 0.00000 0.00000 0.00000
I2 0.04320 0.03440 0.02710 0.00000 0.00000 0.00000
Br2 0.04320 0.03440 0.02710 0.00000 0.00000 0.00000
S 0.03200 0.02310 0.03040 0.00000 -7.00000 0.00000