#------------------------------------------------------------------------------ #$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $ #$Revision: 1210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9005344.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_9005344 loop_ _publ_author_name 'Yang, P.' 'Armbruster, T.' _publ_section_title ; X-ray single-crystal structure refinement of NH4-exchanged heulandite at 100 K ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 461 _journal_page_last 471 _journal_volume 10 _journal_year 1998 _chemical_formula_sum 'Al2.197 H38.907 N2.24 O22.88 Si6.803' _chemical_name_mineral Heulandite _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 115.91 _cell_angle_gamma 90 _cell_length_a 17.738 _cell_length_b 17.974 _cell_length_c 7.416 _cell_volume 2126.725 _exptl_crystal_density_diffrn 2.146 _[local]_cod_chemical_formula_sum_orig 'N2.24 (Si6.803 Al2.197) O22.88 H38.907' _cod_database_code 9005344 _amcsd_database_code AMCSD#0006671 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 N1 0.00720 0.10100 0.40300 0.50000 0.08612 N3 -0.24160 0.50000 -0.05440 1.00000 0.04306 N14 0.50700 0.00000 0.41400 0.24000 0.04142 SiT1 0.17857 0.16916 0.09710 0.85700 0.01254 AlT1 0.17857 0.16916 0.09710 0.14300 0.01254 SiT2 0.28355 0.08899 0.48900 0.52000 0.01267 AlT2 0.28355 0.08899 0.48900 0.48000 0.01267 SiT3 0.29252 0.30907 0.28650 0.80800 0.01229 AlT3 0.29252 0.30907 0.28650 0.19200 0.01229 SiT4 0.06787 0.29826 0.42130 0.88700 0.01381 AlT4 0.06787 0.29826 0.42130 0.11300 0.01381 SiT5 0.00000 0.22078 0.00000 0.65900 0.01760 AlT5 0.00000 0.22078 0.00000 0.34100 0.01760 O1 0.30290 0.00000 0.53990 1.00000 0.02698 O2 0.23320 0.12100 0.61550 1.00000 0.02976 O3 0.18990 0.15590 -0.10620 1.00000 0.03217 O4 0.22480 0.10050 0.24450 1.00000 0.03293 O5 0.00000 0.32560 0.50000 1.00000 0.03622 O6 0.08030 0.16570 0.04570 1.00000 0.03673 O7 0.37890 0.27230 0.45120 1.00000 0.03432 O8 0.01540 0.27490 0.18950 1.00000 0.04559 O9 0.21820 0.24780 0.20260 1.00000 0.02622 O10 0.12530 0.36980 0.43930 1.00000 0.03939 Wat1 0.07090 0.00000 0.16100 0.81000 0.11905 Wat2 0.47300 0.00000 0.84600 0.29000 0.12285 Wat3 0.07200 0.00000 -0.24300 0.50000 0.15451 Wat4 0.00000 0.43600 0.00000 0.16000 0.06713 Wat5 0.39000 0.50000 0.37500 0.36000 0.11095 Wat8 0.38700 -0.10400 0.10800 0.24000 0.09727 Wat9 0.45100 0.54400 0.73700 0.24000 0.18871 Wat10 0.40000 -0.10100 0.02900 0.13000 0.00887 Wat11 0.57500 -0.08800 0.00200 0.34000 0.11272 Wat12 0.07700 0.43600 -0.11100 0.26000 0.08308 Wat14 0.48200 0.00000 0.48000 0.34000 0.08992 H11 0.00000 0.12600 0.50000 0.50000 0.11994 H12 0.04300 0.06300 0.46100 0.50000 0.11994 H13 -0.04200 0.08200 0.32000 0.50000 0.11994 H14 0.02900 0.13100 0.34000 0.50000 0.11994 H31 -0.21600 0.50000 -0.13000 1.00000 0.11994 H32 -0.29800 0.50000 -0.13000 1.00000 0.11994 H33 -0.22700 0.53600 0.03500 1.00000 0.11994