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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000153.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_9000153
loop_
_publ_author_name
'Papike, J. J.'
'Zoltai, T.'
_publ_section_title
;
 Ordering of tetrahedral aluminium in prehnite, Ca2(Al,Fe)[Si3AlO10](OH)2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              974
_journal_page_last               984
_journal_volume                  52
_journal_year                    1967
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.646
_cell_length_b                   5.483
_cell_length_c                   18.486
_cell_volume                     470.913
_database_code_amcsd             0000157
_exptl_crystal_density_diffrn    2.908
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9000153
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2+z
x,1/2-y,1/2-z
x,y,-z
-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 0.00000 0.50000 0.09920 1.00000 0.00519
Al 0.00000 0.00000 0.00000 1.00000 0.00329
Si1 0.50000 0.00000 0.11950 1.00000 0.00317
Si2 0.18950 0.25000 0.25000 0.50000 0.00253
Al2 0.18950 0.25000 0.25000 0.50000 0.00253
O1 0.75110 0.13230 0.07390 1.00000 0.00570
O2 0.36860 0.21300 0.17160 1.00000 0.00747
O3 0.00000 0.00000 0.26870 1.00000 0.01963
O-H 0.20540 0.30180 0.00000 1.00000 0.00861