#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9005480.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_9005480 loop_ _publ_author_name 'Comodi P' 'Gatta G D' 'Zanazzi P F' _publ_section_title ; High-pressure structural behaviour of heulandite Sample: P = 1.45 GPa ; _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' _[local]_cod_chemical_formula_sum_orig 'Na.86 K.2 Ca1.325 Ba.015 Sr.435 (Al4.46 Si13.54) O49 H26' _chemical_name_mineral Heulandite-Ca _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.73 _cell_angle_gamma 90 _cell_length_a 17.481 _cell_length_b 17.625 _cell_length_c 7.345 _cell_volume 2021.179 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 0.15030 0.00000 0.67500 0.43000 0.04300 KCS1 0.15030 0.00000 0.67500 0.10000 0.04300 CaCS1 0.15030 0.00000 0.67500 0.16250 0.04300 BaCS1 0.15030 0.00000 0.67500 0.00750 0.04300 SrCS1 0.15030 0.00000 0.67500 0.21750 0.04300 CaCS2 0.03300 0.50000 0.18500 0.50000 0.02800 AlT1 0.18180 0.16400 0.10100 0.19200 0.01400 SiT1 0.18180 0.16400 0.10100 0.80800 0.01400 SiT2 0.20710 0.40900 0.49000 0.63700 0.01900 AlT2 0.20710 0.40900 0.49000 0.36300 0.01900 SiT3 0.20720 0.18900 0.71600 0.80100 0.01200 AlT3 0.20720 0.18900 0.71600 0.19900 0.01200 SiT4 0.06060 0.29500 0.40300 0.80600 0.01800 AlT4 0.06060 0.29500 0.40300 0.19400 0.01800 SiT5 0.00000 0.20500 0.00000 0.66600 0.01800 AlT5 0.00000 0.20500 0.00000 0.33400 0.01800 O1 0.19100 0.50000 0.45100 1.00000 0.04000 O2 0.22900 0.12000 0.60700 1.00000 0.02000 O3 0.18200 0.14400 0.88400 1.00000 0.03100 O4 0.24800 0.10500 0.26400 1.00000 0.02000 O5 0.00000 0.32900 0.50000 1.00000 0.02900 O6 0.08700 0.14600 0.08500 1.00000 0.02700 O7 0.12700 0.24000 0.55000 1.00000 0.04500 O8 0.00300 0.26100 0.18500 1.00000 0.02900 O9 0.20700 0.25700 0.17000 1.00000 0.03300 O10 0.11200 0.36700 0.37600 1.00000 0.03600 Wat1 0.22300 0.50000 -0.00300 1.00000 0.04000 Wat2 0.07900 0.00000 0.87500 1.00000 0.08000 Wat3 0.07800 0.40800 0.94800 1.00000 0.06000 Wat4 0.00000 0.50000 0.50000 1.00000 0.07000 Wat5 0.00000 0.08400 0.50000 1.00000 0.21000 Wat6 0.10100 0.00000 0.32100 1.00000 0.07000