data_global
_chemical_name_mineral 'Getchellite'
loop_
_publ_author_name
'Kyono A'
'Kimata M'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 696
_journal_page_last 700
_publ_section_title
;
 Structural reinvestigation of getchellite As0.98Sb1.02S3.00
;
_database_code_amcsd 0003539
_chemical_formula_sum '(As.975 Sb1.025) S3'
_cell_length_a 11.949
_cell_length_b 9.028
_cell_length_c 10.130
_cell_angle_alpha 90
_cell_angle_beta 116.15
_cell_angle_gamma 90
_cell_volume 980.926
_exptl_crystal_density_diffrn      3.982
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,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_occupancy
_atom_site_U_iso_or_equiv
AsM1   0.12300   0.35450   0.16920   0.31000   0.03306
SbM1   0.12300   0.35450   0.16920   0.69000   0.03306
AsM2   0.23330   0.72450   0.14240   0.94000   0.02913
SbM2   0.23330   0.72450   0.14240   0.06000   0.02913
AsM3   0.48540   0.44010   0.31820   0.48000   0.03040
SbM3   0.48540   0.44010   0.31820   0.52000   0.03040
AsM4   0.82570   0.52210   0.46100   0.22000   0.03356
SbM4   0.82570   0.52210   0.46100   0.78000   0.03356
S1   0.07390   0.61640   0.17800   1.00000   0.03394
S2   0.28420   0.34780   0.42350   1.00000   0.03787
S3   0.38770   0.75450   0.37510   1.00000   0.03787
S4   0.31710   0.51970   0.08990   1.00000   0.03230
S5   0.44860   0.18430   0.23690   1.00000   0.03673
S6   0.63920   0.49320   0.23210   1.00000   0.03192
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
AsM1 0.02500 0.02800 0.04400 -0.00500 0.01300 0.00400
SbM1 0.02500 0.02800 0.04400 -0.00500 0.01300 0.00400
AsM2 0.02600 0.02200 0.04100 -0.00100 0.01700 0.00000
SbM2 0.02600 0.02200 0.04100 -0.00100 0.01700 0.00000
AsM3 0.02600 0.02100 0.04800 0.00000 0.01900 -0.00200
SbM3 0.02600 0.02100 0.04800 0.00000 0.01900 -0.00200
AsM4 0.02900 0.02600 0.04800 -0.00200 0.01900 -0.00100
SbM4 0.02900 0.02600 0.04800 -0.00200 0.01900 -0.00100
S1 0.02200 0.01700 0.06400 -0.00500 0.02000 -0.00300
S2 0.03500 0.02800 0.05900 -0.00300 0.02800 -0.01400
S3 0.03900 0.03100 0.03200 0.00500 0.00500 -0.01700
S4 0.02600 0.03000 0.04100 0.00200 0.01400 -0.01100
S5 0.03900 0.02300 0.05500 -0.01200 0.02700 -0.00800
S6 0.03100 0.02500 0.03900 -0.00600 0.01500 -0.00300