#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005461.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_formula_units_Z            8
_cell_length_a                   13.601
_cell_length_b                   18.232
_cell_length_c                   17.810
_cell_volume                     4416.407
_database_code_amcsd             0006847
_exptl_crystal_density_diffrn    2.031
_cod_original_formula_sum
'(Si7.123 Al1.876) O22.52 Na.106 K.03 Mg.047 Ca.162 Ba.002 N1.315 H34'
_cod_database_code               9005461
loop_
_space_group_symop_operation_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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiT1 0.38560 0.30770 0.37610 0.79150 ? Si 0
AlT1 0.38560 0.30770 0.37610 0.20850 ? Al 0
SiT3 0.30100 0.41070 0.50000 0.79150 ? Si 0
AlT3 0.30100 0.41070 0.50000 0.20850 ? Al 0
SiT4 0.38820 0.18400 0.50000 0.79150 ? Si 0
AlT4 0.38820 0.18400 0.50000 0.20850 ? Al 0
SiT5 0.25000 0.25000 0.25000 0.79150 ? Si 0
AlT5 0.25000 0.25000 0.25000 0.20850 ? Al 0
O1 0.31760 0.30420 0.30130 1.00000 ? O 0
O3 0.37200 0.23180 0.42560 1.00000 ? O 0
O4 0.35630 0.37990 0.42470 1.00000 ? O 0
O7 0.50000 0.31620 0.34890 1.00000 ? O 0
O8 0.31530 0.11380 0.50000 1.00000 ? O 0
O9 0.30930 0.50000 0.50000 1.00000 ? O 0
O10 0.50000 0.15060 0.50000 1.00000 ? O 0
Wat1 0.46100 0.12200 0.30600 0.21000 0.06200 O 2
Wat2 0.50000 0.13000 0.30700 0.25000 0.03600 O 2
Wat3 0.47400 0.00000 0.43100 0.34000 0.14000 O 2
Wat4 0.40500 0.00000 0.38600 0.26000 0.11000 O 2
Wat6 0.38900 0.00000 0.31900 0.19000 0.07000 O 2
Wat8 0.50000 0.50000 0.37200 1.00000 ? O 2
Wat11 0.39800 0.09400 0.31600 0.15000 0.08000 O 2
NaC1 0.50000 0.00000 0.29100 0.10625 0.03000 Na 0
KC1 0.50000 0.00000 0.29100 0.03000 0.03000 K 0
MgC1 0.50000 0.00000 0.29100 0.04750 0.03000 Mg 0
CaC1 0.50000 0.00000 0.29100 0.16250 0.03000 Ca 0
BaC1 0.50000 0.00000 0.29100 0.00250 0.03000 Ba 0
NH4C2 0.29100 0.05800 0.29200 0.00875 0.13000 N 0
ND42 0.50000 0.09000 0.27300 0.12000 0.19000 N 0
ND43 0.33700 0.02800 0.23400 0.11000 0.12000 N 0
ND44 0.33800 0.06800 0.33100 0.15000 0.09000 N 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:13:33+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006847
