data_global
_chemical_name_mineral 'Tschermigite'
loop_
_publ_author_name
'Abdeen A M'
'Will G'
'Schaefer W'
'Kirfel A'
'Bargouth M O'
'Recker K'
'Weiss A'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 157 
_journal_year 1981
_journal_page_first 147
_journal_page_last 166
_publ_section_title
;
 X-ray and neutron diffraction study of alums
 II. The crystal structure of methylammonium aluminium alum
 III. The crystal structure of ammonium aluminium alum
 Sample: X-ray data
;
_database_code_amcsd 0010843
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'N Al S2 Os8 (O12 H24)'
_cell_length_a 12.242
_cell_length_b 12.242
_cell_length_c 12.242
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1834.667
_exptl_crystal_density_diffrn      6.672
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+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
N   0.50820   0.50820   0.50820   0.50000   0.03648
Al   0.00000   0.00000   0.00000   1.00000   0.02128
S   0.30830   0.30830   0.30830   1.00000   0.02584
Os1   0.24010   0.24010   0.24010   0.83100   0.05927
Os2   0.31300   0.26520   0.41990   0.83100   0.04661
Os1*   0.37090   0.37090   0.37090   0.16900   0.11310
Os2*   0.20980   0.37010   0.28890   0.16900   0.10651
Wat1   0.01710  -0.01620   0.15200   1.00000   0.02837
Wat2   0.04540   0.13770   0.29790   1.00000   0.04078
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
N 0.03644 0.03644 0.03644 0.00228 0.00228 0.00228
Al 0.02050 0.02050 0.02050 0.00000 0.00000 0.00000
S 0.02581 0.02581 0.02581 0.00456 0.00456 0.00456
Os1 0.05922 0.05922 0.05922 -0.01594 -0.01594 -0.01594
Os2 0.04176 0.06378 0.03417 0.02278 0.00911 0.02505
Os1' 0.11313 0.11313 0.11313 -0.04707 -0.04707 -0.04707
Os2' 0.07592 0.16551 0.07820 0.10781 0.04024 0.10174
Wat1 0.03568 0.02885 0.02050 0.00076 -0.00228 0.00076
Wat2 0.04479 0.03568 0.04176 0.00380 -0.00835 -0.00683