data_global
_amcsd_formula_title 'Hg3S2Cl1.54Br.46'
loop_
_publ_author_name
'Pervukhina N V'
'Vasil'ev V I'
'Magarill S A'
'Borisov S V'
'Naumov D Y'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 1239
_journal_page_last 1246
_publ_section_title
;
 Crystal chemistry of mercury sulfohalides of composition Hg3S2Hal2
 (Hal: Cl,Br). I. Crystal structures of two polymorphic modifications of
 Hg3S2Cl2-xBrx (x ~ 0.5)
 Sample: compound II
;
_database_code_amcsd 0006124
_chemical_formula_sum 'Hg48 S32 Cl24.73 Br7.27'
_cell_length_a 18.0409
_cell_length_b 18.0409
_cell_length_c 18.0409
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 5871.845
_exptl_crystal_density_diffrn      6.851
_symmetry_space_group_name_H-M 'P m 3 n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'z,-x,y'
  '-y,z,-x'
  'x,-y,z'
  '-z,x,-y'
  'y,-z,x'
  '-x,y,-z'
  '1/2+x,1/2-z,1/2-y'
  '1/2-z,1/2+y,1/2+x'
  '1/2+y,1/2-x,1/2-z'
  '1/2-x,1/2+z,1/2+y'
  '1/2+z,1/2-y,1/2-x'
  '1/2-y,1/2+x,1/2+z'
  '1/2+x,1/2+z,1/2+y'
  '1/2-z,1/2-y,1/2-x'
  '1/2+y,1/2+x,1/2+z'
  '1/2-x,1/2-z,1/2-y'
  '1/2+z,1/2+y,1/2+x'
  '1/2-y,1/2-x,1/2-z'
  'z,x,-y'
  '-y,-z,x'
  'x,y,-z'
  '-z,-x,y'
  'y,z,-x'
  '-x,-y,z'
  '-z,x,y'
  'y,-z,-x'
  '-x,y,z'
  'z,-x,-y'
  '-y,z,x'
  'x,-y,-z'
  '1/2-x,1/2+z,1/2-y'
  '1/2+z,1/2-y,1/2+x'
  '1/2-y,1/2+x,1/2-z'
  '1/2+x,1/2-z,1/2+y'
  '1/2-z,1/2+y,1/2-x'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2-z,1/2+y'
  '1/2+z,1/2+y,1/2-x'
  '1/2-y,1/2-x,1/2+z'
  '1/2+x,1/2+z,1/2-y'
  '1/2-z,1/2-y,1/2+x'
  '1/2+y,1/2+x,1/2-z'
  '-z,-x,-y'
  'y,z,x'
  '-x,-y,-z'
  'z,x,y'
  '-y,-z,-x'
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   0.35640   0.14360   1.00000   0.03800
Hg2   0.00000   0.14470   0.13550   1.00000   0.03400
Hg3   0.11530   0.50000   0.14150   1.00000   0.03500
Hg4   0.11600   0.36380   0.00000   1.00000   0.03500
S1   0.11740   0.36800   0.13220   1.00000   0.02700
S2   0.13230   0.13230   0.13230   1.00000   0.02900
Cl1   0.00000   0.50000   0.00000   1.00000   0.01200
Br1   0.00000   0.00000   0.00000   1.00000   0.07500
Cl2   0.00000   0.24500   0.00000   0.72000   0.03700
Br2   0.00000   0.24500   0.00000   0.28000   0.03700
Cl3   0.25000   0.50000   0.00000   0.67000   0.03200
Br3   0.25000   0.50000   0.00000   0.33000   0.03200
Cl4   0.00000   0.24860   0.25700   0.70000   0.03400
Br4   0.00000   0.24860   0.25700   0.30000   0.03400
Cl5   0.00000   0.50000   0.25000   1.00000   0.01900
Cl6   0.25000   0.25000   0.25000   1.00000   0.02300