#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001391.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_9001391 loop_ _publ_author_name 'Armbruster, T.' 'Gunter, M. E.' _publ_section_title ; Stepwise dehydration of heulandite-clinoptilolite from Succor Creek, Oregon, U.S.A.: A single-crystal X-ray study at 100 K sample name: natural ; _journal_name_full 'American Mineralogist' _journal_page_first 1872 _journal_page_last 1883 _journal_volume 76 _journal_year 1991 _chemical_formula_sum 'Al4.08 Ca1.82 H12.76 K0.4 Mg0.04 Na4 O48.76 Si13.92' _chemical_name_mineral Clinoptilolite-Na _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 116.53 _cell_angle_gamma 90 _cell_length_a 17.640 _cell_length_b 17.940 _cell_length_c 7.405 _cell_volume 2096.640 _exptl_crystal_density_diffrn 2.337 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_1428' _[local]_cod_chemical_formula_sum_orig 'Na4 Ca1.82 K.4 Mg.04 (Al4.08 Si13.92) O48.76 H12.76' _cod_database_code 9001391 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 Na1 0.15430 0.00000 0.66880 1.00000 0.05636 Na1* 0.25400 0.00000 0.84300 1.00000 0.05003 Ca2 0.45920 0.00000 0.80400 0.37000 0.02280 Ca2* 0.50000 -0.02950 0.50000 0.44000 0.07346 Ca21 0.46600 0.00000 0.73900 0.10000 0.05319 K3 0.74300 0.00000 0.07200 0.07000 0.02026 K3* 0.00000 0.00000 0.00000 0.26000 0.05066 Mg4 0.00000 0.00000 0.50000 0.04000 0.05003 Al1 0.17960 0.17030 0.09410 0.21000 0.01013 Si1 0.17960 0.17030 0.09410 0.79000 0.01013 Al2 0.28840 0.08990 0.50060 0.39000 0.01051 Si2 0.28840 0.08990 0.50060 0.61000 0.01051 Al3 0.29260 0.30960 0.28480 0.18000 0.01026 Si3 0.29260 0.30960 0.28480 0.82000 0.01026 Al4 0.06420 0.29900 0.40970 0.16000 0.01089 Si4 0.06420 0.29900 0.40970 0.84000 0.01089 Al5 0.00000 0.21390 0.00000 0.16000 0.01127 Si5 0.00000 0.21390 0.00000 0.84000 0.01127 O1 0.30390 0.00000 0.54370 1.00000 0.02609 O2 0.23070 0.11980 0.61160 1.00000 0.02444 O3 0.18180 0.15500 -0.11700 1.00000 0.02546 O4 0.23900 0.10730 0.25410 1.00000 0.02242 O5 0.00000 0.32680 0.50000 1.00000 0.02660 O6 0.08230 0.15990 0.06660 1.00000 0.01824 O7 0.37350 0.26550 0.45340 1.00000 0.03154 O8 0.00720 0.26720 0.18330 1.00000 0.02470 O9 0.21100 0.25420 0.17870 1.00000 0.02090 O10 0.11550 0.37230 0.39630 1.00000 0.02330 O-H11 0.22370 0.50000 -0.00100 1.00000 0.04686 O-H12 0.08410 0.00000 0.87500 0.60000 0.15072 O-H13 0.07780 0.41960 0.96720 1.00000 0.06193 O-H14 0.00000 0.50000 0.50000 1.00000 0.07472 O-H15 -0.02620 0.08990 0.50800 0.40000 0.10259 O-H16 0.09410 0.00000 0.27200 0.69000 0.07599 O-H16' 0.42300 0.45800 0.64500 0.19000 0.09208 O-H17 0.05800 0.04200 0.70500 0.15000 0.05446 O-H18 0.04500 0.00000 0.08500 0.11000 0.05003