data_global
_chemical_name_mineral 'Heulandite-Sr'
loop_
_publ_author_name
'Dobelin N'
'Armbruster T'
_journal_name_full 'American Mineralogist'
_journal_volume 88 
_journal_year 2003
_journal_page_first 527
_journal_page_last 533
_publ_section_title
;
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: fully hydrated at room temperature
;
_database_code_amcsd 0002991
_chemical_formula_sum 'Sr2.116 (Si13.5 Al4.5) O48.88 H25.76'
_cell_length_a 17.714
_cell_length_b 18.000
_cell_length_c 7.430
_cell_angle_alpha 90
_cell_angle_beta 116.627
_cell_angle_gamma 90
_cell_volume 2117.814
_exptl_crystal_density_diffrn      2.343
_symmetry_space_group_name_H-M 'C 1 m 1'
loop_
_space_group_symop_operation_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   0.15021   0.00000   0.67890   0.75900   0.02799
Sr2   0.85360   0.00000   0.34370   0.45700   0.03990
Sr3   0.46610   0.00000   0.81240   0.78000   0.01722
Sr4   0.47700   0.00000   0.75200   0.12000   0.03166
Si1   0.82240   0.82870   0.91260   0.75000   0.01368
Al1   0.82240   0.82870   0.91260   0.25000   0.01368
Si1*   0.17950   0.16957   0.09930   0.75000   0.01381
Al1*   0.17950   0.16957   0.09930   0.25000   0.01381
Si2   0.71440   0.91001   0.50900   0.75000   0.01558
Al2   0.71440   0.91001   0.50900   0.25000   0.01558
Si2*   0.28870   0.09057   0.50570   0.75000   0.01355
Al2*   0.28870   0.09057   0.50570   0.25000   0.01355
Si3   0.70590   0.69056   0.71900   0.75000   0.01343
Al3   0.70590   0.69056   0.71900   0.25000   0.01343
Si3*   0.29150   0.30856   0.28580   0.75000   0.01317
Al3*   0.29150   0.30856   0.28580   0.25000   0.01317
Si4   0.93610   0.70057   0.59210   0.75000   0.01431
Al4   0.93610   0.70057   0.59210   0.25000   0.01431
Si4*   0.06480   0.30095   0.41400   0.75000   0.01355
Al4*   0.06480   0.30095   0.41400   0.25000   0.01355
Si5   0.00230   0.78463   0.00690   0.75000   0.01456
Al5   0.00230   0.78463   0.00690   0.25000   0.01456
O1   0.70530   0.00000   0.47100   1.00000   0.03293
O1*   0.30600   0.00000   0.54900   1.00000   0.02026
O2   0.76860   0.87660   0.39280   1.00000   0.03546
O2*   0.22870   0.11860   0.61350   1.00000   0.02166
O3   0.81880   0.84550   0.12330   1.00000   0.02748
O3*   0.17870   0.15100   0.88130   1.00000   0.02571
O4   0.76630   0.89250   0.75430   1.00000   0.03065
O4*   0.24220   0.10940   0.25890   1.00000   0.01925
O5   0.99810   0.67310   0.49400   1.00000   0.03432
O6   0.91990   0.83720   0.94940   1.00000   0.02419
O6*   0.08390   0.16010   0.07950   1.00000   0.01710
O7   0.62400   0.73440   0.54840   1.00000   0.03166
O7*   0.36980   0.26320   0.45190   1.00000   0.03800
O8   0.99570   0.73580   0.81650   1.00000   0.02596
O8*   0.01160   0.27330   0.18380   1.00000   0.02926
O9   0.78850   0.74550   0.83060   1.00000   0.02254
O9*   0.21050   0.25470   0.17110   1.00000   0.02153
O10   0.88660   0.62700   0.61350   1.00000   0.01938
O10*   0.11850   0.37430   0.41060   1.00000   0.03293
Wat1   0.27890   0.00000   0.03000   1.00000   0.03926
Wat2   0.73360   0.00000   0.01000   1.00000   0.05699
Wat3   0.50810   0.00000   0.51300   1.00000   0.06206
Wat4   0.58940   0.91030   0.96600   1.00000   0.05446
Wat5   0.07990   0.00000   0.91000   0.84000   0.06079
Wat6   0.09850   0.00000   0.28600   0.87000   0.07346
Wat7   0.42290   0.07970   0.03900   0.97000   0.04433
Wat8   0.02180   0.08870   0.49000   0.76000   0.06206
Wat9   0.98300   0.09000   0.53100   0.35000   0.04939
Wat10   0.90900   0.00000   0.75700   0.69000   0.10132
Wat11   0.92100   0.00000   0.10800   0.71000   0.10385
Wat12   0.53700   0.00000   0.19900   0.43000   0.05003
Wat13   0.23900   0.00000   0.90300   0.18000   0.02913
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr1 0.03190 0.02580 0.02880 0.00000 0.01570 0.00000
Sr2 0.05200 0.03100 0.04300 0.00000 0.02700 0.00000
Sr3 0.01510 0.01490 0.01500 0.00000 0.00040 0.00000
Sr4 0.03100 0.03200 0.03000 0.00000 0.01100 0.00000
Si1 0.01200 0.01720 0.01150 -0.00120 0.00510 0.00050
Al1 0.01200 0.01720 0.01150 -0.00120 0.00510 0.00050
Si1' 0.01330 0.01820 0.00930 0.00000 0.00450 0.00120
Al1' 0.01330 0.01820 0.00930 0.00000 0.00450 0.00120
Si2 0.02080 0.01320 0.01350 0.00130 0.00830 0.00010
Al2 0.02080 0.01320 0.01350 0.00130 0.00830 0.00010
Si2' 0.01310 0.01410 0.01200 -0.00020 0.00430 -0.00040
Al2' 0.01310 0.01410 0.01200 -0.00020 0.00430 -0.00040
Si3 0.01400 0.01600 0.01060 0.00100 0.00570 0.00120
Al3 0.01400 0.01600 0.01060 0.00100 0.00570 0.00120
Si3' 0.01510 0.01330 0.01090 0.00030 0.00560 0.00020
Al3' 0.01510 0.01330 0.01090 0.00030 0.00560 0.00020
Si4 0.01530 0.01610 0.01060 -0.00210 0.00500 0.00030
Al4 0.01530 0.01610 0.01060 -0.00210 0.00500 0.00030
Si4' 0.01310 0.01590 0.01050 0.00100 0.00430 0.00060
Al4' 0.01310 0.01590 0.01050 0.00100 0.00430 0.00060
Si5 0.01290 0.01780 0.01110 -0.00280 0.00370 0.00030
Al5 0.01290 0.01780 0.01110 -0.00280 0.00370 0.00030
O1 0.05200 0.01400 0.02800 0.00000 0.01300 0.00000
O1' 0.02600 0.01100 0.02000 0.00000 0.00500 0.00000
O2 0.05000 0.03000 0.04000 0.00200 0.03300 -0.00800
O2' 0.02100 0.02600 0.01900 -0.00200 0.01000 -0.00300
O3 0.04000 0.02900 0.02000 -0.01000 0.02000 -0.00600
O3' 0.02700 0.03800 0.01600 -0.01200 0.01400 -0.00500
O4 0.03300 0.02800 0.02100 0.00600 0.00400 0.00400
O4' 0.02000 0.02300 0.01600 0.00100 0.00800 -0.00100
O5 0.03800 0.04200 0.03400 -0.01400 0.02700 -0.00900
O6 0.02300 0.02500 0.02500 -0.00100 0.01200 -0.00400
O6' 0.01200 0.02000 0.01800 0.00100 0.00600 0.00300
O7 0.03700 0.03100 0.02400 0.01400 0.01000 0.01100
O7' 0.03100 0.03300 0.02900 0.00500 -0.00400 0.00700
O8 0.02000 0.03200 0.02200 -0.01100 0.00700 -0.01300
O8' 0.02900 0.03200 0.02000 0.00800 0.00500 -0.01000
O9 0.02300 0.02200 0.02400 -0.00700 0.01200 -0.00800
O9' 0.02000 0.02100 0.02300 -0.00400 0.01000 -0.00100
O10 0.01800 0.02300 0.01600 -0.00300 0.00700 0.00200
O10' 0.02700 0.01800 0.04600 -0.00600 0.00900 0.00200