#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9008299
_chemical_name '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
;
_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
_symmetry_space_group_name_H-M 'P a 3'
loop_
_symmetry_equiv_pos_as_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_Uiso_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