#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9005482.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9005482 loop_ _publ_author_name 'Comodi P' 'Gatta G D' 'Zanazzi P F' _publ_section_title ; High-pressure structural behaviour of heulandite Sample: P = .0001 GPa (after compression) ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 497 _journal_page_last 505 _journal_volume 13 _journal_year 2001 _chemical_formula_sum 'Al4.46 Ba0.015 Ca1.325 H26 K0.2 Na0.86 O49 Si13.54 Sr0.435' _chemical_name_mineral Heulandite-Ca _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.38 _cell_angle_gamma 90 _cell_length_a 17.774 _cell_length_b 17.824 _cell_length_c 7.438 _cell_volume 2111.009 _diffrn_ambient_pressure 100 _[local]_cod_chemical_formula_sum_orig 'Na.86 K.2 Ca1.325 Ba.015 Sr.435 (Al4.46 Si13.54) O49 H26' 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 NaCS1 0.15430 0.00000 0.67570 0.43000 0.04400 KCS1 0.15430 0.00000 0.67570 0.10000 0.04400 CaCS1 0.15430 0.00000 0.67570 0.16250 0.04400 BaCS1 0.15430 0.00000 0.67570 0.00750 0.04400 SrCS1 0.15430 0.00000 0.67570 0.21750 0.04400 CaCS2 0.04080 0.50000 0.20030 0.50000 0.02800 AlT1 0.17960 0.16820 0.09570 0.19200 0.01420 SiT1 0.17960 0.16820 0.09570 0.80800 0.01420 SiT2 0.21090 0.40980 0.49850 0.63700 0.01430 AlT2 0.21090 0.40980 0.49850 0.36300 0.01430 SiT3 0.20880 0.19100 0.71830 0.80100 0.01380 AlT3 0.20880 0.19100 0.71830 0.19900 0.01380 SiT4 0.06430 0.29840 0.41110 0.80600 0.01450 AlT4 0.06430 0.29840 0.41110 0.19400 0.01450 SiT5 0.00000 0.21150 0.00000 0.66600 0.01650 AlT5 0.00000 0.21150 0.00000 0.33400 0.01650 O1 0.19530 0.50000 0.45000 1.00000 0.02800 O2 0.23160 0.12060 0.61160 1.00000 0.02900 O3 0.18540 0.15240 0.88550 1.00000 0.02900 O4 0.24030 0.10590 0.25660 1.00000 0.02700 O5 0.00000 0.32660 0.50000 1.00000 0.03400 O6 0.08330 0.15580 0.06260 1.00000 0.02500 O7 0.12710 0.23480 0.55420 1.00000 0.03800 O8 0.00940 0.26580 0.18630 1.00000 0.03500 O9 0.20990 0.25320 0.17560 1.00000 0.02700 O10 0.11510 0.37260 0.39750 1.00000 0.02800 Wat1 0.22230 0.50000 -0.00900 1.00000 0.04800 Wat2 0.07950 0.00000 0.87500 1.00000 0.11100 Wat3 0.07690 0.41720 0.96900 1.00000 0.06200 Wat4 0.00000 0.50000 0.50000 1.00000 0.07400 Wat5 0.00000 0.09090 0.50000 1.00000 0.21000 Wat6 0.09700 0.00000 0.29100 1.00000 0.13000 _cod_database_code 9005482