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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009287.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_9009287
loop_
_publ_author_name
'Galli, E.'
'Gottardi, G.'
'Pongiluppi, D.'
_publ_section_title
;
 The crystal structure of the zeolite merlinoite
 Locality: in a vug of a lava from Cupaello, Rieti, Italy
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              1
_journal_page_last               9
_journal_volume                  1979
_journal_year                    1979
_chemical_formula_sum
'Al2.32 Ba0.13 Ca0.47 H13.954 K1.12 Na0.13 O20.86 Si5.68'
_chemical_name_mineral           Merlinoite
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.116
_cell_length_b                   14.229
_cell_length_c                   9.946
_cell_volume                     1997.719
_exptl_crystal_density_diffrn    2.172
_[local]_cod_chemical_formula_sum_orig
'K1.12 Ba.13 Ca.47 Na.13 (Al2.32 Si5.68) O20.86 H13.954'
_cod_database_code               9009287
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-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
K1 0.15600 0.50000 0.00000 0.42000 0.04813
Ba1 0.15600 0.50000 0.00000 0.04000 0.04813
K2 0.50000 0.19200 0.00000 0.41000 0.04813
Ba2 0.50000 0.19200 0.00000 0.04000 0.04813
CaCl 0.50000 0.50000 0.27500 0.15000 0.15198
KCl 0.50000 0.50000 0.27500 0.09000 0.15198
NaCl 0.50000 0.50000 0.27500 0.05000 0.15198
BaCl 0.50000 0.50000 0.27500 0.01000 0.15198
CaC2 0.39000 0.36300 0.00000 0.06000 0.15198
KC2 0.39000 0.36300 0.00000 0.04000 0.15198
NaC2 0.39000 0.36300 0.00000 0.01000 0.15198
BaC2 0.39000 0.36300 0.00000 0.01000 0.15198
CaC3 0.33300 0.38000 0.00000 0.10000 0.15198
KC3 0.33300 0.38000 0.00000 0.06000 0.15198
NaC3 0.33300 0.38000 0.00000 0.03000 0.15198
BaC3 0.33300 0.38000 0.00000 0.01000 0.15198
AlT1 0.10970 0.24730 0.15630 0.29000 0.01267
SiT1 0.10970 0.24730 0.15630 0.71000 0.01267
AlT2 0.28160 0.11020 0.15960 0.29000 0.01267
SiT2 0.28160 0.11020 0.15960 0.71000 0.01267
O1 0.12350 0.28300 0.00000 1.00000 0.02280
O2 0.30890 0.11770 0.00000 1.00000 0.01900
O3 0.00000 0.21550 0.18390 1.00000 0.02280
O4 0.27670 0.00000 0.20960 1.00000 0.02406
O5 0.17650 0.15680 0.19240 1.00000 0.02913
O6 0.36610 0.16380 0.24540 1.00000 0.03293
Watl 0.50000 0.00000 0.00000 1.00000 0.08612
Wat2 0.00000 0.50000 0.15800 1.00000 0.06206
Wat3 0.38500 0.50000 0.15900 0.60000 0.12412
Wat4 0.50000 0.50000 0.00000 0.20000 0.04686
Wat5 0.45900 0.27400 0.00000 0.20000 0.07346
Wat6 0.25100 0.46400 0.00000 0.21000 0.04559
Wat7 0.44600 0.42000 0.06200 0.20000 0.14185
Wat8 0.44300 0.50000 0.50000 0.44000 0.15198