data_global
_chemical_name_mineral 'Tvalchrelidzeite'
loop_
_publ_author_name
'Yang H'
'Downs R T'
'Costin G'
'Eichler C M'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 45 
_journal_year 2007
_journal_page_first 1529
_journal_page_last 1533
_publ_section_title
;
 The crystal structure of tvalchrelidzeite, Hg3SbAsS3, and a revision of its
 chemical formula
;
_database_code_amcsd 0006159
_chemical_compound_source 'Gomi deposit, Rioni River Valley, Caucacus Mountains, Georgia'
_chemical_formula_sum 'Hg3 Sb As S3'
_cell_length_a 11.5526
_cell_length_b 4.3852
_cell_length_c 15.6373
_cell_angle_alpha 90
_cell_angle_beta 91.845
_cell_angle_gamma 90
_cell_volume 791.782
_exptl_crystal_density_diffrn      7.505
_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
_atom_site_U_iso_or_equiv
Hg1   0.61911   0.36405   0.31860   0.02240
Hg2   0.36925   0.72983   0.42456   0.02090
Hg3   0.39099   0.71836   0.18764   0.02210
Sb   0.85759   0.81322   0.44887   0.01350
As   0.40330   0.35220   0.30770   0.01450
S1   0.82680   0.45210   0.33120   0.01620
S2   0.35340   0.10610   0.53680   0.01620
S3   0.38050   0.06390   0.06890   0.01560
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 0.01420 0.02880 0.02400 0.00180 -0.00160 -0.00300
Hg2 0.02130 0.02320 0.01850 0.00220 0.00320 -0.00540
Hg3 0.02740 0.02370 0.01490 0.00200 -0.00220 0.00520
Sb 0.01330 0.01430 0.01290 -0.00010 -0.00060 -0.00040
As 0.01520 0.01390 0.01430 -0.00070 0.00020 -0.00010
S1 0.01510 0.02100 0.01240 0.00010 0.00070 -0.00190
S2 0.01440 0.01750 0.01670 0.00050 0.00080 -0.00200
S3 0.01650 0.01780 0.01230 -0.00180 -0.00050 0.00130