data_global
_chemical_name_mineral 'Grechishchevite'
loop_
_publ_author_name
'Pervukhina N V'
'Vasil'ev V I'
'Borisov S V'
'Magarill S A'
'Naumov D Y'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 41 
_journal_year 2003
_journal_page_first 1445
_journal_page_last 1453
_publ_section_title
;
 The crystal structure of a polymorph of Hg3S2Br1Cl.5I.5
;
_database_code_amcsd 0005919
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Hg6 S4 Br2 Cl I'
_cell_length_a 13.249
_cell_length_b 13.259
_cell_length_c 8.710
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1530.073
_exptl_crystal_density_diffrn      7.180
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg1   0.30830   0.46530   0.25000   0.04500
Hg2   0.11240   0.34730  -0.00870   0.02100
Hg3  -0.03600   0.18760   0.25000   0.04900
Hg4   0.15130   0.61190  -0.00640   0.02700
S1  -0.03890   0.24950  -0.01600   0.02500
S2   0.24910   0.46120  -0.01090   0.03900
Br1   0.21080   0.21290   0.25000   0.04200
Br2   0.22800   0.22320  -0.25000   0.03500
Cl1  -0.01940  -0.02050   0.25000   0.02700
I1  -0.00040   0.50300  -0.25000   0.03200
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 0.04500 0.04600 0.04400 0.00100 0.00000 0.00000
Hg2 0.02100 0.02100 0.02200 0.00100 0.00000 0.00000
Hg3 0.05000 0.04800 0.04900 0.00000 0.00000 0.00000
Hg4 0.02700 0.02700 0.02700 0.00000 0.00000 0.00000
S1 0.02700 0.02300 0.02400 0.00200 -0.00300 0.00300
S2 0.03800 0.04100 0.03800 -0.00200 0.00000 0.00000
Br1 0.04100 0.04700 0.03700 0.00200 0.00000 0.00000
Br2 0.03500 0.03500 0.03600 0.00200 0.00000 0.00000
Cl1 0.02500 0.01600 0.04000 -0.00500 0.00000 0.00000
I1 0.03300 0.03100 0.03100 0.00000 0.00000 0.00000