data_global
_chemical_name_mineral 'Tschermigite'
loop_
_publ_author_name
'Abdeen A M'
'Will G'
'Schafer 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
 Note: Neutron data
;
_database_code_amcsd 0010844
_chemical_formula_sum 'N H28 Al S2 O20'
_cell_length_a 12.248
_cell_length_b 12.248
_cell_length_c 12.248
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1837.365
_exptl_crystal_density_diffrn      1.639
_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   0.50700   0.50700   0.50700   0.50000   0.02052
Hn1   0.43890   0.43890   0.43890   0.50000   0.13590
Hn2   0.43750   0.49690   0.53140   0.50000   0.10221
Al   0.00000   0.00000   0.00000   1.00000   0.02432
S   0.31110   0.31110   0.31110   1.00000   0.05091
O1A   0.23850   0.23850   0.23850   0.83100   0.07206
O1B   0.38310   0.38310   0.38310   0.16900   0.12222
O2A   0.31370   0.26400   0.41990   0.83100   0.04547
O2B   0.21050   0.35560   0.28230   0.16900   0.14350
Ow1   0.01770   0.98290   0.15300   1.00000   0.03014
Ow2   0.04420   0.13670   0.29900   1.00000   0.04028
H1   0.02750   0.04320   0.20590   1.00000   0.04686
H2   0.04290   0.91710   0.18740   1.00000   0.04154
H3   0.99580   0.19650   0.28340   1.00000   0.06155
H4   0.11820   0.16760   0.29370   1.00000   0.07840
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 0.02052 0.02052 0.02052 -0.00988 -0.00988 -0.00988
Hn1 0.13604 0.13604 0.13604 0.07220 0.07220 0.07220
Hn2 0.08816 0.19075 0.02812 -0.00760 0.02128 -0.04104
Al 0.02432 0.02432 0.02432 0.00000 0.00000 0.00000
S 0.05092 0.05092 0.05092 0.00912 0.00912 0.00912
O1A 0.07220 0.07220 0.07220 0.00076 0.00076 0.00076
O1B 0.12236 0.12236 0.12236 -0.05852 -0.05852 -0.05852
O2A 0.03420 0.06308 0.03952 0.02204 0.01520 0.02736
O2B 0.04408 0.27891 0.10792 0.05472 -0.01596 0.06840
Ow1 0.04332 0.01672 0.03040 -0.00760 0.00380 -0.00836
Ow2 0.04788 0.02584 0.04712 -0.00380 0.01444 -0.00532
H1 0.04256 0.06612 0.03192 -0.00076 -0.00076 0.00456
H2 0.06460 0.03192 0.02812 0.00532 -0.02660 0.00456
H3 0.06840 0.06764 0.04864 0.00912 -0.01596 -0.00380
H4 0.06992 0.06460 0.10032 0.00304 -0.04484 -0.03040