data_global
_chemical_name_mineral 'Stibnite'
loop_
_publ_author_name
'Kyono A'
'Kimata M'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 932
_journal_page_last 940
_publ_section_title
;
 Structural variations induced by difference of the inert pair effect
 in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3
 Sample #1
;
_chemical_formula_sum 'Sb2 S3'
_cell_length_a 11.282
_cell_length_b 3.8296
_cell_length_c 11.225
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 484.982
_exptl_crystal_density_diffrn      4.652
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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
Sb1   0.47063   0.25000   0.32602   0.01545
Sb2   0.35061   0.75000   0.03603   0.01938
S1   0.29220   0.25000   0.19180   0.01469
S2   0.54960   0.75000   0.12310   0.01520
S3   0.37480   0.75000   0.43880   0.01570
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
Sb1 0.01930 0.01060 0.01640 0.00000 -0.00170 0.00000
Sb2 0.01810 0.01690 0.02300 0.00000 0.00440 0.00000
S1 0.01580 0.01460 0.01350 0.00000 0.00090 0.00000
S2 0.01650 0.01260 0.01660 0.00000 0.00160 0.00000
S3 0.02190 0.01140 0.01370 0.00000 -0.00280 0.00000

