#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002906.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_9002906
loop_
_publ_author_name
'Dobelin N'
'Armbruster T'
_publ_section_title
;
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: dehydrated at 250 deg C, measured at -170 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              527
_journal_page_last               533
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al4.5 H20.86 O44.3 Si13.5 Sr1.73'
_[local]_cod_chemical_formula_sum_orig 'Sr1.73 (Si13.5 Al4.5) O44.3 H20.86'
_chemical_name_mineral           Heulandite-Sr
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.76
_cell_angle_gamma                90
_cell_length_a                   17.60
_cell_length_b                   17.59
_cell_length_c                   7.408
_cell_volume                     2047.776
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-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
Sr1 1.18300 0.00000 1.73200 0.31000 0.05066
Sr1* 0.95500 0.00000 0.61000 0.03000 0.05003
Sr2 0.79900 0.00000 0.23800 0.12000 0.00127
Sr2* 1.21200 0.00000 1.81400 0.18000 0.03546
Sr3 1.47200 0.00000 1.79100 0.19000 0.03926
Sr3* 1.52100 0.00000 1.25400 0.08000 0.05003
Sr4 1.48700 0.00000 1.71800 0.31000 0.05446
Sr7 0.76000 0.00000 0.05800 0.22000 0.03800
Sr7* 1.24900 0.00000 1.93900 0.29000 0.03673
Si1 0.81690 0.83210 0.90600 0.75000 0.02406
Al1 0.81690 0.83210 0.90600 0.25000 0.02406
Si1* 1.17770 1.16300 1.09400 0.75000 0.03040
Al1* 1.17770 1.16300 1.09400 0.25000 0.03040
Si2 0.69560 0.91000 0.48400 0.75000 0.03673
Al2 0.69560 0.91000 0.48400 0.25000 0.03673
Si2* 1.28900 1.08950 1.49900 0.75000 0.02406
Al2* 1.28900 1.08950 1.49900 0.25000 0.02406
Si3 0.71120 0.68980 0.72700 0.75000 0.02280
Al3 0.71120 0.68980 0.72700 0.25000 0.02280
Si3* 1.28590 1.31420 1.27700 0.75000 0.03800
Al3* 1.28590 1.31420 1.27700 0.25000 0.03800
Si4 0.93420 0.70380 0.58900 0.75000 0.02913
Al4 0.93420 0.70380 0.58900 0.25000 0.02913
Si4* 1.06390 1.28750 1.41300 0.75000 0.03293
Al4* 1.06390 1.28750 1.41300 0.25000 0.03293
Si5 0.99670 0.79430 0.99600 0.75000 0.02888
Al5 0.99670 0.79430 0.99600 0.25000 0.02888
O1 0.70100 0.00000 0.43400 1.00000 0.07219
O1* 1.31900 0.00000 1.55500 1.00000 0.03673
O2 0.76600 0.88300 0.38600 1.00000 0.04813
O2* 1.25700 1.11500 1.66000 1.00000 0.06459
O3 0.80100 0.85900 1.10600 1.00000 0.05066
O3* 1.17800 1.14750 0.88300 1.00000 0.02533
O4 0.75000 0.90300 0.73800 1.00000 0.04559
O4* 1.23500 1.11000 1.25400 1.00000 0.03546
O5 0.98400 0.68700 0.46700 1.00000 0.06586
O6 0.91400 0.84700 0.96400 1.00000 0.04559
O6* 1.07900 1.15180 1.06600 1.00000 0.02660
O7 0.63700 0.72700 0.53900 1.00000 0.05699
O7* 1.37500 1.26400 1.44400 1.00000 0.06839
O8 0.98700 0.74640 0.79800 1.00000 0.02786
O8* 1.02200 1.26700 1.17700 1.00000 0.07599
O9 0.79480 0.74520 0.84800 1.00000 0.02026
O9* 1.21300 1.24900 1.16700 1.00000 0.04433
O10 0.88900 0.63900 0.60900 1.00000 0.05826
O10* 1.10700 1.37700 1.40100 1.00000 0.05446
Wat1 1.29200 0.00000 2.02700 1.00000 0.06586
Wat3 1.50800 0.00000 1.49000 1.00000 0.23810
Wat4* 1.61300 0.85000 1.98000 0.35000 0.08992
Wat5 1.07600 0.00000 1.89800 0.71000 0.04179
Wat7 1.47000 1.09400 2.00500 0.47000 0.06206
Wat7* 1.39100 1.08900 2.07700 0.70000 0.10639
Wat8 1.01900 1.07200 1.54000 0.36000 0.08866
Wat11* 0.90500 0.00000 2.15300 0.53000 0.05319
Wat13 0.72500 0.00000 0.07900 1.00000 0.05193
Wat14 1.07800 0.00000 1.35000 0.30000 0.05699
_cod_database_code 9002906