data_global
_amcsd_formula_title 'Hg3S2Br1.5Cl.5'
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 1247
_journal_page_last 1255
_publ_section_title
;
 Crystal chemistry of mercury sulfohalides of composition Hg3S2Hal2
 (Hal: Cl,Br). II. Crystal structures of two polymorphic modifications of
 Hg3S2Cl2-xBrx (x~0.5)
 Sample: compound II
;
_database_code_amcsd 0006126
_chemical_formula_sum 'Hg12 S8 Cl1.996 Br6.004'
_cell_length_a 18.248
_cell_length_b 18.248
_cell_length_c 18.248
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 6076.392
_exptl_crystal_density_diffrn      7.027
_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   0.35750   0.14250   1.00000   0.02400
Hg2   0.00000   0.14380   0.13440   1.00000   0.02000
Hg3   0.11600   0.50000   0.14010   1.00000   0.02100
Hg4   0.11720   0.36430   0.00000   1.00000   0.02100
S1   0.11880   0.36970   0.13060   1.00000   0.01600
S2   0.13150   0.13150   0.13150   1.00000   0.01700
Cl3   0.00000   0.24650   0.00000   0.32900   0.01400
Br3   0.00000   0.24650   0.00000   0.67100   0.01400
Br1   0.00000   0.00000   0.00000   1.00000   0.02400
Br2   0.00000   0.50000   0.00000   1.00000   0.02900
Br4   0.25000   0.50000   0.00000   0.71000   0.01300
Cl4   0.25000   0.50000   0.00000   0.29000   0.01300
Br5   0.00000   0.24890   0.25500   0.83000   0.01900
Cl5   0.00000   0.24890   0.25500   0.17000   0.01900
Br6   0.00000   0.50000   0.25000   0.54000   0.01100
Cl6   0.00000   0.50000   0.25000   0.46000   0.01100
Br7   0.25000   0.25000   0.25000   0.57000   0.01900
Cl7   0.25000   0.25000   0.25000   0.43000   0.01900