data_global
_chemical_name_mineral 'Alacranite'
loop_
_publ_author_name
'Bonazzi P'
'Bindi L'
'Popova V'
'Pratesi G'
'Menchetti S'
_journal_name_full 'American Mineralogist'
_journal_volume 88 
_journal_year 2003
_journal_page_first 1796
_journal_page_last 1800
_publ_section_title
;
 Alacranite, As8S9: structural study of the holotype and re-assignment
 of the original chemical formula
;
_database_code_amcsd 0003185
_chemical_formula_sum 'As8 S9'
_cell_length_a 9.942
_cell_length_b 9.601
_cell_length_c 9.178
_cell_angle_alpha 90
_cell_angle_beta 101.94
_cell_angle_gamma 90
_cell_volume 857.115
_exptl_crystal_density_diffrn      3.441
_symmetry_space_group_name_H-M 'P 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-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
As1   0.01900   0.22270   0.94180   0.05800
As2   0.16530   0.41490   0.85410   0.04900
As3   0.44080   0.32140   0.43330   0.04300
As4   0.37500   0.03120   0.17740   0.04500
S1   0.00000   0.07680   0.75000   0.07200
S2   0.00000   0.55900   0.75000   0.09700
S3   0.18540   0.32100   0.64040   0.06700
S4   0.28060   0.17330   0.32160   0.03600
S5   0.50000   0.44570   0.25000   0.04600
S6   0.39440   0.16710  -0.01140   0.04500
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
As1 0.05400 0.07500 0.04300 0.01100 0.00800 0.01800
As2 0.03600 0.04300 0.06400 -0.00300 0.00100 -0.00900
As3 0.05800 0.03500 0.03700 -0.01000 0.01300 -0.00500
As4 0.05700 0.04500 0.03600 -0.01700 0.01500 -0.01500
S1 0.08200 0.03400 0.09800 0.00000 0.01200 0.00000
S2 0.07600 0.03100 0.16500 0.00000 -0.02000 0.00000
S3 0.03400 0.11700 0.05300 -0.00500 0.02100 0.00200
S4 0.02900 0.05100 0.03500 0.00800 0.01900 -0.00600
S5 0.07100 0.03100 0.04300 0.00000 0.02700 0.00000
S6 0.05600 0.04000 0.03700 0.00900 0.00800 0.00700