#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/57/9015777.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_9015777
loop_
_publ_author_name
'Dimitrijevic, R.'
'Dondur, V.'
'Kremenovic, A.'
_publ_section_title
;
 Thermally induced phase transformations of Ca-exchanged LTA and FAU zeolite frameworks:
 Rietveld refinement of the hexagonal CaAl2Si2O8 diphyllosilicate structure
;
_journal_name_full               Zeolites
_journal_page_first              294
_journal_page_last               300
_journal_paper_doi               10.1016/0144-2449(95)00154-9
_journal_volume                  16
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Ca O8 Si2'
_chemical_name_mineral           Dmisteinbergite
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.1175
_cell_length_b                   5.1175
_cell_length_c                   14.7716
_cell_volume                     335.022
_database_code_amcsd             0019481
_exptl_crystal_density_diffrn    2.758
_cod_original_formula_sum        'Ca (Si2 Al2) O8'
_cod_database_code               9015777
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x,x-y,-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,z
-x+y,y,-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,z
-y,-x,-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,1/2+z
x-y,-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 0.00000 0.00000 0.00000 1.00000 0.00507
Si 0.33333 0.66667 0.14030 0.50000 0.00633
Al 0.33333 0.66667 0.14030 0.50000 0.00633
O1 0.33333 0.66667 0.25000 1.00000 0.02660
O2 0.38700 0.00000 0.09740 1.00000 0.02584
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019481
