#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$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/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9005461
loop_
_publ_author_name
'Meneghinello, E.'
'Alberti, A.'
'Cruciani, G.'
'Sacerdoti, M.'
'McIntyre, G.'
'Ciambelli, P.'
'Rapascciuolo, M. T.'
_publ_section_title
;
 Single crystal neutron diffraction study of the natural zeolite barrerite
 in its ND4-exchanged form
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1123
_journal_page_last               1129
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum
'Al1.876 Ba0.002 Ca0.162 H34 K0.03 Mg0.047 N1.315 Na0.106 O22.52 Si7.123'
_chemical_name_mineral           Barrerite
_space_group_IT_number           69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.601
_cell_length_b                   18.232
_cell_length_c                   17.810
_cell_volume                     4416.407
_exptl_crystal_density_diffrn    2.031
_[local]_cod_chemical_formula_sum_orig
'(Si7.123 Al1.876) O22.52 Na.106 K.03 Mg.047 Ca.162 Ba.002 N1.315 H34'
_cod_database_code               9005461
_amcsd_database_code             AMCSD#0006789
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_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
SiT1 0.02700 0.03600 0.04000 0.00000 -0.00200 -0.00200
AlT1 0.02700 0.03600 0.04000 0.00000 -0.00200 -0.00200
SiT3 0.02800 0.03500 0.04000 -0.00300 0.00000 0.00000
AlT3 0.02800 0.03500 0.04000 -0.00300 0.00000 0.00000
SiT4 0.02400 0.03700 0.03600 0.00600 0.00000 0.00000
AlT4 0.02400 0.03700 0.03600 0.00600 0.00000 0.00000
SiT5 0.02000 0.05700 0.02900 0.00000 0.00000 0.00000
AlT5 0.02000 0.05700 0.02900 0.00000 0.00000 0.00000
O1 0.04600 0.06300 0.05500 -0.01100 -0.01500 0.01700
O3 0.04100 0.06300 0.05800 -0.00900 -0.00800 0.02100
O4 0.06400 0.05900 0.07000 -0.00900 0.02400 -0.02000
O7 0.03200 0.05800 0.06100 0.00000 0.00000 -0.00300
O8 0.03300 0.04300 0.07500 -0.00500 0.00000 0.00000
O9 0.04700 0.03700 0.07500 0.00000 0.00000 0.00000
O10 0.02300 0.05600 0.05400 0.00000 0.00000 0.00000
Wat8 0.05800 0.04900 0.13000 0.00000 0.00000 0.00000
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
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