#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001512.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_9001512 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 3 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 Ca0.16 H2.42 K1.08 Na0.38 O38.42 Si14.52' _chemical_name_mineral Clinoptilolite-K _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 17.610 _cell_length_b 17.456 _cell_length_c 7.360 _cell_volume 2019.978 _exptl_crystal_density_diffrn 1.970 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_1549' _[local]_cod_chemical_formula_sum_orig '(Si14.52 Al3.48) O38.42 Na.38 Ca.16 Ba.16 K1.08 H2.42' _cod_database_code 9001512 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Si1 0.18000 0.16440 0.09540 0.80000 ? Al1 0.18000 0.16440 0.09540 0.20000 ? Si2 0.29440 0.08930 0.50550 0.70000 ? Al2 0.29440 0.08930 0.50550 0.30000 ? Si3 0.28780 0.31340 0.27520 0.83000 ? Al3 0.28780 0.31340 0.27520 0.17000 ? Si4 0.06580 0.29040 0.41650 0.84000 ? Al4 0.06580 0.29040 0.41650 0.16000 ? Si5 0.00000 0.20820 0.00000 0.92000 ? Al5 0.00000 0.20820 0.00000 0.08000 ? O1 0.31440 0.00000 0.55600 1.00000 ? O2 0.24410 0.11750 0.63210 1.00000 ? O3 0.19070 0.14310 -0.10790 1.00000 ? O4 0.23730 0.10050 0.26310 1.00000 0.05000 O5 0.00000 0.31460 0.50000 1.00000 ? O6 0.08140 0.15490 0.05070 1.00000 ? O7 0.37090 0.27520 0.44810 1.00000 ? O8 0.01400 0.26210 0.18770 1.00000 ? O9 0.21290 0.25050 0.16930 1.00000 ? O10 0.11600 0.36650 0.41650 1.00000 ? Na 0.21400 0.00000 0.80000 0.19000 ? Ca 0.45400 0.00000 0.71800 0.08000 ? Ba 0.24400 0.50000 0.06400 0.08000 ? K1 0.24400 0.50000 0.06400 0.46000 ? K2 0.22000 0.00000 0.01000 0.08000 0.05000 O-H11 0.08400 0.00000 0.89700 0.21000 ? O-H12 0.39200 0.92200 0.07000 0.37000 ? O-H13 0.00000 0.50000 0.50000 0.40000 ? O-H14 0.11600 0.00000 0.13000 0.06000 ? 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 0.01640 0.04400 0.02410 -0.00210 0.00920 0.00230 Al1 0.01640 0.04400 0.02410 -0.00210 0.00920 0.00230 Si2 0.03190 0.02570 0.02990 -0.00060 0.01620 -0.00050 Al2 0.03190 0.02570 0.02990 -0.00060 0.01620 -0.00050 Si3 0.03030 0.04000 0.02640 -0.00330 0.01640 -0.00150 Al3 0.03030 0.04000 0.02640 -0.00330 0.01640 -0.00150 Si4 0.02420 0.04500 0.02340 -0.00520 0.01210 -0.00340 Al4 0.02420 0.04500 0.02340 -0.00520 0.01210 -0.00340 Si5 0.02000 0.03800 0.02400 0.00000 0.00780 0.00000 Al5 0.02000 0.03800 0.02400 0.00000 0.00780 0.00000 O1 0.08700 0.03000 0.06800 0.00000 0.00600 0.00000 O2 0.08500 0.09200 0.08800 -0.01700 0.06800 -0.03900 O3 0.04800 0.06400 0.03500 -0.01800 0.02400 0.01100 O4 0.03300 0.06900 0.04000 0.00500 0.00800 0.01600 O5 0.10900 0.10700 0.11200 0.00000 0.10000 0.00000 O6 0.02300 0.04700 0.05700 -0.00300 0.02200 0.00100 O7 0.06200 0.06600 0.05400 0.00900 -0.00500 0.02400 O8 0.05700 0.07000 0.03700 0.00500 0.00500 -0.02300 O9 0.03900 0.04200 0.04400 -0.01200 0.02700 -0.00500 O10 0.04700 0.06400 0.06900 -0.02000 0.01600 0.00400 Na 0.11000 0.03000 0.10000 0.00000 0.06000 0.00000 Ca 0.06000 0.05000 0.07000 0.00000 0.01000 0.00000 Ba 0.08600 0.02500 0.09500 0.00000 0.04500 0.00000 K1 0.08600 0.02500 0.09500 0.00000 0.04500 0.00000 OH11 0.03000 0.10000 0.14000 0.00000 0.00000 0.00000 OH12 0.16000 1.30000 0.70000 -0.35000 -0.19000 0.70000 OH13 0.18000 0.15000 0.34000 0.00000 0.19000 0.00000