#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001510.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_9001510 loop_ _publ_author_name 'Armbruster, T.' _publ_section_title ; Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K Sample Dehyd 1 Data obtained from the ICSD ; _journal_name_full 'American Mineralogist' _journal_page_first 260 _journal_page_last 264 _journal_volume 78 _journal_year 1993 _chemical_formula_sum 'Al3.48 Ba0.16 Ca0.444 H3.36 K0.84 Na0.56 O39.36 Si14.52' _chemical_name_mineral Clinoptilolite-Ca _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.77 _cell_angle_gamma 90 _cell_length_a 17.588 _cell_length_b 17.572 _cell_length_c 7.389 _cell_volume 2038.863 _exptl_crystal_density_diffrn 1.988 _[local]_cod_chemical_formula_sum_orig '(Si14.52 Al3.48) O39.36 Na.56 Ca.444 Ba.16 K.84 H3.36' _cod_database_code 9001510 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 -x,y,-z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2-y,-z 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 Si1 0.01330 0.02870 0.01820 -0.00250 0.00850 0.00120 Al1 0.01330 0.02870 0.01820 -0.00250 0.00850 0.00120 Si2 0.02320 0.01850 0.02210 -0.00060 0.01260 0.00010 Al2 0.02320 0.01850 0.02210 -0.00060 0.01260 0.00010 Si3 0.02110 0.02620 0.01800 -0.00030 0.01180 0.00030 Al3 0.02110 0.02620 0.01800 0.02110 0.01180 0.00030 Si4 0.01810 0.02980 0.01860 -0.00260 0.00960 -0.00110 Al4 0.01810 0.02980 0.01860 -0.00260 0.00960 -0.00110 Si5 0.01670 0.02590 0.01720 0.00000 0.00710 0.00000 Al5 0.01670 0.02590 0.01720 0.00000 0.00710 0.00000 O1 0.06800 0.02300 0.04400 0.00000 0.01600 0.00000 O2 0.06400 0.06100 0.06500 -0.01000 0.05100 -0.02200 O3 0.04000 0.04700 0.03000 -0.01400 0.02000 -0.00600 O4 0.02600 0.04500 0.02800 0.00700 0.00600 0.00700 O5 0.08000 0.07400 0.07100 0.00000 0.06800 0.00000 O6 0.01700 0.03500 0.04000 0.00000 0.01500 0.00300 O7 0.04700 0.04900 0.05100 0.01000 -0.00400 0.02100 O8 0.04500 0.05300 0.03000 0.00100 0.01000 -0.01900 O9 0.03100 0.02900 0.03700 -0.00800 0.02200 -0.00500 O10 0.03700 0.05000 0.04700 -0.01800 0.01300 0.00200 Na 0.09000 0.02000 0.08000 0.00000 0.06000 0.00000 Ca 0.04600 0.07400 0.05000 0.00000 -0.00500 0.00000 Ba 0.12200 0.01900 0.08700 0.00000 0.07500 0.00000 K1 0.12200 0.01900 0.08700 0.00000 0.07500 0.00000 OH11 0.08000 0.04000 0.14000 0.00000 -0.01000 0.00000 OH12 0.44000 0.13000 0.12000 0.11000 -0.13000 -0.05000 OH13 0.18000 0.14000 0.24000 0.00000 0.14000 0.00000 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 Si1 0.18030 0.16550 0.09580 0.80000 ? Al1 0.18030 0.16550 0.09580 0.20000 ? Si2 0.29410 0.08960 0.50600 0.70000 ? Al2 0.29410 0.08960 0.50600 0.30000 ? Si3 0.28790 0.31270 0.27580 0.83000 ? Al3 0.28790 0.31270 0.27580 0.17000 ? Si4 0.06510 0.29150 0.41320 0.84000 ? Al4 0.06510 0.29150 0.41320 0.16000 ? Si5 0.00000 0.20750 0.00000 0.92000 ? Al5 0.00000 0.20750 0.00000 0.08000 ? O1 0.31590 0.00000 0.55520 1.00000 ? O2 0.24180 0.11790 0.62820 1.00000 ? O3 0.18850 0.14640 -0.11090 1.00000 ? O4 0.23940 0.10300 0.26070 1.00000 0.05000 O5 0.00000 0.31670 0.50000 1.00000 ? O6 0.08200 0.15370 0.05550 1.00000 ? O7 0.37030 0.27200 0.44950 1.00000 ? O8 0.01160 0.26150 0.18580 1.00000 ? O9 0.21070 0.25250 0.16880 1.00000 ? O10 0.11370 0.36810 0.40380 1.00000 ? Na 0.19500 0.00000 0.76000 0.28000 ? Ca 0.46320 0.00000 0.74800 0.22200 ? Ba 0.24130 0.50000 0.05700 0.08000 ? K1 0.24130 0.50000 0.05700 0.33000 ? K2 0.23000 0.00000 -0.01100 0.06000 0.05000 K3 0.21500 0.00000 0.14000 0.03000 0.05000 O-H11 0.08300 0.00000 0.87800 0.36000 ? O-H12 0.43300 0.91800 0.03700 0.41000 ? O-H13 0.00000 0.50000 0.50000 0.62000 ? O-H14 0.10100 0.00000 0.11200 0.19000 ?