#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/24/9012416.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_9012416
loop_
_publ_author_name
'Artioli, G.'
'Rinaldi, R.'
'Kvick, A.'
'Smith, J. V.'
_publ_section_title
;
 Neutron diffraction structure refinement of the zeolite gismondine at 15 K
 Locality: synthetic
 Sample: T = 15 K
;
_journal_name_full               Zeolites
_journal_page_first              361
_journal_page_last               366
_journal_volume                  6
_journal_year                    1986
_chemical_formula_sum            'Al2 Ca H8.606 O12.303 Si2'
_chemical_name_mineral           Gismondine
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.11
_cell_angle_gamma                90
_cell_length_a                   10.011
_cell_length_b                   10.614
_cell_length_c                   9.853
_cell_volume                     1045.406
_diffrn_ambient_temperature      15
_exptl_crystal_density_diffrn    2.260
_[local]_cod_chemical_formula_sum_orig 'Ca Al2 Si2 O12.303 H8.606'
_cod_database_code               9012416
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
Ca 0.71243 0.07174 0.35977 1.00000 0.11100
Al1 0.09783 0.11445 0.16605 1.00000 0.05900
Al2 0.58866 0.86492 0.14799 1.00000 0.05600
Si1 0.41701 0.11342 0.18365 1.00000 0.05200
Si2 0.90696 0.87029 0.16244 1.00000 0.04900
O1 0.08594 0.16268 0.99653 1.00000 0.08000
O2 0.26410 0.08016 0.21490 1.00000 0.07900
O3 0.43831 0.14684 0.02648 1.00000 0.07000
O4 0.24580 0.40345 0.30058 1.00000 0.07700
O5 0.99985 0.98818 0.20919 1.00000 0.08600
O6 0.04313 0.24651 0.25317 1.00000 0.07000
O7 0.47039 0.22764 0.28039 1.00000 0.07500
O8 0.51143 0.99265 0.22922 1.00000 0.07000
Ow1 0.25843 0.10659 0.49653 1.00000 0.10000
H11 0.20848 0.31767 0.01194 1.00000 0.17500
H12 0.26257 0.09735 0.39871 1.00000 0.15700
Ow2 0.59508 0.13096 0.55060 1.00000 0.09300
H21 0.53278 0.29830 0.03790 1.00000 0.15700
H22 0.56213 0.41867 0.12553 1.00000 0.15200
Ow3 0.90921 0.11782 0.49859 1.00000 0.10500
H13 0.97987 0.17930 0.47756 0.38400 0.15300
H23 0.94105 0.42852 0.07771 1.00000 0.19700
H33 0.96046 0.30710 0.00027 0.61600 0.11500
Ow4 0.77553 0.23209 0.23491 0.69700 0.11400
H14 0.72229 0.28729 0.17445 0.61300 0.15900
H24 0.86970 0.25232 0.22989 0.69700 0.15300
H34 0.65855 0.27923 0.19458 0.08400 0.16400
Ow5 0.73447 0.32137 0.41318 0.30300 0.12800
H15 0.76015 0.15794 0.00480 0.30300 0.20900
H25 0.74585 0.39881 0.35918 0.30300 0.19100
Ow6 0.77947 0.19590 0.16474 0.30300 0.14200
H16 0.73394 0.26797 0.14126 0.30300 0.21700
H26 0.87648 0.22894 0.19538 0.30300 0.22000
_journal_paper_doi 10.1016/0144-2449(86)90063-1