#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009956.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_9009956
loop_
_publ_author_name
'Sacerdoti, M.'
'Sani, A.'
'Vezzalini, G.'
_publ_section_title
;
 Structural refinement of two barrerites from Alaska
 Note: sample 1
 Locality: Kuiu Island, Alaska, USA
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              103
_journal_page_last               109
_journal_volume                  30
_journal_year                    1999
_chemical_formula_sum
'Al3.974 Ca0.56 H56 K0.864 Na2.476 O47.17 Si14.026'
_chemical_name_mineral           Barrerite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.598
_cell_length_b                   18.177
_cell_length_c                   17.790
_cell_volume                     4397.169
_exptl_crystal_density_diffrn    2.153
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_13022'
_[local]_cod_chemical_formula_sum_orig
'Na2.476 Ca.56 K.864 (Si14.026 Al3.974) O47.17 H56'
_cod_database_code               9009956
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,-z
1/2+x,1/2+y,1/2-z
1/2-x,-y,z
1/2-x,1/2-y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
-x,1/2-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
NaC1 0.25000 0.00000 0.04390 0.52000 0.08800
CaC1p 0.25000 0.00000 0.45690 0.56000 0.05400
NaC2 0.03300 0.06400 0.03400 0.30000 0.16700
KC2p 0.07700 0.07200 0.44700 0.21600 0.16100
NaC2p 0.07700 0.07200 0.44700 0.12400 0.16100
NaC3 0.16200 0.00000 0.24600 0.13000 0.08500
SiT1 0.13546 0.30410 0.12498 0.77920 0.01340
AlT1 0.13546 0.30410 0.12498 0.22080 0.01340
SiT1p 0.13613 0.31174 0.37241 0.77920 0.01420
AlT1p 0.13613 0.31174 0.37241 0.22080 0.01420
SiT3 0.05102 0.41097 0.24369 0.77920 0.01400
AlT3 0.05102 0.41097 0.24369 0.22080 0.01400
SiT4 0.13870 0.18434 0.25369 0.77920 0.01270
AlT4 0.13870 0.18434 0.25369 0.22080 0.01270
SiT5 0.00000 0.24037 0.00000 0.77920 0.01660
AlT5 0.00000 0.24037 0.00000 0.22080 0.01660
O1 0.07060 0.29500 0.04880 1.00000 0.03300
O1p 0.06480 0.31360 0.44690 1.00000 0.03000
O3 0.12020 0.23300 0.17930 1.00000 0.03300
O3p 0.12450 0.23310 0.32920 1.00000 0.02770
O4 0.10360 0.38010 0.16660 1.00000 0.03300
O4p 0.10850 0.38070 0.31810 1.00000 0.03400
O7 0.25000 0.31130 0.09840 1.00000 0.03000
O7p 0.25000 0.32240 0.40110 1.00000 0.02500
O8 0.06580 0.11390 0.25460 1.00000 0.02800
O9 0.05490 0.50000 0.24310 1.00000 0.03100
O10 0.25000 0.15060 0.25210 1.00000 0.02280
Wat1 0.22200 0.12300 0.05800 0.51000 0.07800
Wat1p 0.16700 0.10800 0.44400 0.28000 0.10200
Wat2p 0.25000 0.12700 0.44800 0.58000 0.07600
Wat3 0.19200 0.00000 0.17600 0.29000 0.09100
Wat3p 0.22900 0.00000 0.32700 0.24000 0.03800
Wat4 0.12300 0.00000 0.11700 0.56000 0.29600
Wat4p 0.17800 0.00000 0.32300 0.42000 0.13200
Wat5 0.17800 0.50000 0.07800 0.28000 0.04200
Wat5p 0.21100 0.50000 0.40500 0.19000 0.06000
Wat6 0.10700 0.50000 0.06600 0.46000 0.07600
Wat6p 0.12200 0.50000 0.44300 0.48000 0.10700
Wat8 0.25000 0.50000 0.09800 0.40000 0.06800
Wat8p 0.25000 0.50000 0.35700 0.61000 0.02100