#------------------------------------------------------------------------------ #$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $ #$Revision: 893 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9005481.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_9005481 loop_ _publ_author_name 'Comodi P' 'Gatta G D' 'Zanazzi P F' _publ_section_title ; High-pressure structural behaviour of heulandite Sample: P = 3.4 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' _chemical_name_mineral Heulandite-Ca _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 116.93 _cell_angle_gamma 90 _cell_length_a 17.124 _cell_length_b 17.376 _cell_length_c 7.237 _cell_volume 1919.837 _diffrn_ambient_pressure 3.4e+06 _[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 0.14310 0.00000 0.67300 0.43000 0.03800 KCS1 0.14310 0.00000 0.67300 0.10000 0.03800 CaCS1 0.14310 0.00000 0.67300 0.16250 0.03800 BaCS1 0.14310 0.00000 0.67300 0.00750 0.03800 SrCS1 0.14310 0.00000 0.67300 0.21750 0.03800 CaCS2 0.02700 0.50000 0.15800 0.50000 0.09000 AlT1 0.18300 0.16600 0.10300 0.19200 0.01300 SiT1 0.18300 0.16600 0.10300 0.80800 0.01300 SiT2 0.20140 0.41500 0.47900 0.63700 0.01400 AlT2 0.20140 0.41500 0.47900 0.36300 0.01400 SiT3 0.20750 0.18900 0.71900 0.80100 0.01700 AlT3 0.20750 0.18900 0.71900 0.19900 0.01700 SiT4 0.05630 0.29300 0.39300 0.80600 0.01700 AlT4 0.05630 0.29300 0.39300 0.19400 0.01700 SiT5 0.00000 0.19900 0.00000 0.66600 0.01900 AlT5 0.00000 0.19900 0.00000 0.33400 0.01900 O1 0.16800 0.50000 0.40700 1.00000 0.06000 O2 0.22700 0.11700 0.61200 1.00000 0.04100 O3 0.17900 0.14800 0.88700 1.00000 0.02700 O4 0.25600 0.10100 0.26400 1.00000 0.02700 O5 0.00000 0.33800 0.50000 1.00000 0.05000 O6 0.08800 0.14400 0.09600 1.00000 0.01900 O7 0.12000 0.23900 0.54800 1.00000 0.04800 O8 -0.00700 0.24800 0.17700 1.00000 0.03100 O9 0.20900 0.25200 0.17500 1.00000 0.01600 O10 0.10600 0.35900 0.35000 1.00000 0.03300 Wat1 0.22900 0.50000 0.00500 1.00000 0.03000 Wat2 0.07900 0.00000 0.88400 1.00000 0.09000 Wat3 0.08800 0.40700 0.94200 1.00000 0.09000 Wat4 0.00000 0.50000 0.50000 1.00000 0.09000 Wat5 0.00000 0.09300 0.50000 1.00000 0.08000 Wat6 0.10400 0.00000 0.31900 1.00000 0.05000