#------------------------------------------------------------------------------
#$Date: 2008-02-24 21:12:15 +0200 (Sun, 24 Feb 2008) $
#$Revision: 168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005461.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_9005461
_chemical_name 'Barrerite'
loop_
_publ_author_name
'Meneghinello E'
'Alberti A'
'Cruciani G'
'Sacerdoti M'
'McIntyre G'
'Ciambelli P'
'Rapascciuolo M T'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 12
_journal_year 2000
_journal_page_first 1123
_journal_page_last 1129
_publ_section_title
;
 Single crystal neutron diffraction study of the natural zeolite barrerite
 in its ND4-exchanged form
;
_chemical_formula_sum;
;
(Si7.123 Al1.876) O22.52 Na.106 K.03 Mg.047 Ca.162 Ba.002
;
_cell_length_a 13.601
_cell_length_b 18.232
_cell_length_c 17.810
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4416.407
_symmetry_space_group_name_H-M 'F m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,y,z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  'x,y,-z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-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
SiT1   0.38560   0.30770   0.37610   0.79150 ?
AlT1   0.38560   0.30770   0.37610   0.20850 ?
SiT3   0.30100   0.41070   0.50000   0.79150 ?
AlT3   0.30100   0.41070   0.50000   0.20850 ?
SiT4   0.38820   0.18400   0.50000   0.79150 ?
AlT4   0.38820   0.18400   0.50000   0.20850 ?
SiT5   0.25000   0.25000   0.25000   0.79150 ?
AlT5   0.25000   0.25000   0.25000   0.20850 ?
O1   0.31760   0.30420   0.30130   1.00000 ?
O3   0.37200   0.23180   0.42560   1.00000 ?
O4   0.35630   0.37990   0.42470   1.00000 ?
O7   0.50000   0.31620   0.34890   1.00000 ?
O8   0.31530   0.11380   0.50000   1.00000 ?
O9   0.30930   0.50000   0.50000   1.00000 ?
O10   0.50000   0.15060   0.50000   1.00000 ?
Wat1   0.46100   0.12200   0.30600   0.21000   0.06200
Wat2   0.50000   0.13000   0.30700   0.25000   0.03600
Wat3   0.47400   0.00000   0.43100   0.34000   0.14000
Wat4   0.40500   0.00000   0.38600   0.26000   0.11000
Wat6   0.38900   0.00000   0.31900   0.19000   0.07000
Wat8   0.50000   0.50000   0.37200   1.00000 ?
Wat11   0.39800   0.09400   0.31600   0.15000   0.08000
NaC1   0.50000   0.00000   0.29100   0.10625   0.03000
KC1   0.50000   0.00000   0.29100   0.03000   0.03000
MgC1   0.50000   0.00000   0.29100   0.04750   0.03000
CaC1   0.50000   0.00000   0.29100   0.16250   0.03000
BaC1   0.50000   0.00000   0.29100   0.00250   0.03000
NH4C2   0.29100   0.05800   0.29200   0.00875   0.13000
ND42   0.50000   0.09000   0.27300   0.12000   0.19000
ND43   0.33700   0.02800   0.23400   0.11000   0.12000
ND44   0.33800   0.06800   0.33100   0.15000   0.09000