#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000363.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_9000363
loop_
_publ_author_name
'Peacor, D. R.'
_publ_section_title
;
 High temperature, single-crystal X-Ray study of natrolite
 T = 25 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              676
_journal_page_last               680
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Al2 H4 Na2 O12 Si3'
_chemical_name_mineral           Natrolite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.43
_cell_length_b                   18.71
_cell_length_c                   6.52
_cell_volume                     2248.261
_database_code_amcsd             0000372
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.247
_cod_original_formula_sum        'Si3 Al2 Na2 O12 H4'
_cod_database_code               9000363
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Si1 Si 0.00000 0.00000 0.00000 0.00659 .
Si2 Si 0.15327 0.21139 0.62286 0.00608 .
Al Al 0.03740 0.09368 0.61540 0.00621 .
Na Na 0.22070 0.03080 0.61760 0.01697 .
O1 O 0.02280 0.06830 0.86540 0.01381 .
O2 O 0.07020 0.18180 0.60940 0.00823 .
O3 O 0.09830 0.03510 0.50050 0.01305 .
O4 O 0.20640 0.15290 0.72550 0.01292 .
O5 O 0.18050 0.22750 0.39000 0.01343 .
Wat O 0.05630 0.18940 0.11090 0.02292 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000372
