#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Al2 Si3 O12 H2'
_chemical_name_mineral           Prehnite
_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
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
-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
_cod_database_code 9000153