data_global _chemical_name_mineral 'Heulandite-Na' loop_ _publ_author_name 'Yang P' 'Armbruster T' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 123 _journal_year 1996 _journal_page_first 140 _journal_page_last 149 _publ_section_title ; Na, K, Rb and Cs exchange in heulandite single-crystals: X-ray structure refinements at 100 K Sample: T = 100 K ; _database_code_amcsd 0013884 _chemical_compound_source 'Nasik, India' _chemical_formula_sum 'Na2.84 Ca.76 (Al4.3 Si13.7) O46.7 H21.4' _cell_length_a 17.6770 _cell_length_b 17.931 _cell_length_c 7.426 _cell_angle_alpha 90 _cell_angle_beta 116.47 _cell_angle_gamma 90 _cell_volume 2107.039 _exptl_crystal_density_diffrn 2.152 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_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 0.02500 -0.09100 0.48100 0.13000 0.10132 Na3 0.17900 0.00000 0.67600 0.58000 0.03293 Na4 0.03580 0.48500 0.25000 0.29000 0.04179 Ca1 0.15600 0.00000 0.68000 0.22000 0.04559 Ca2 0.54200 0.00000 0.19400 0.16000 0.01773 Al1 0.17931 0.17025 0.09656 0.23000 0.01201 Si1 0.17931 0.17025 0.09656 0.77000 0.01201 Al2 0.28931 0.08985 0.50060 0.42000 0.01418 Si2 0.28931 0.08985 0.50060 0.58000 0.01418 Al3 0.29150 0.31041 0.28324 0.20000 0.01191 Si3 0.29150 0.31041 0.28324 0.80000 0.01191 Al4 0.06468 0.29752 0.41023 0.15000 0.01331 Si4 0.06468 0.29752 0.41023 0.85000 0.01331 Al5 0.00000 0.21311 0.00000 0.15000 0.01279 Si5 0.00000 0.21311 0.00000 0.85000 0.01279 O1 0.30580 0.00000 0.54230 1.00000 0.02799 O2 0.23230 0.11810 0.61570 1.00000 0.02508 O3 0.18110 0.15450 0.88230 1.00000 0.02875 O4 0.23870 0.10720 0.25390 1.00000 0.02508 O5 0.00000 0.32420 0.50000 1.00000 0.03027 O6 0.08180 0.15870 0.06460 1.00000 0.02064 O7 0.37170 0.26660 0.45410 1.00000 0.03572 O8 0.00790 0.26660 0.18310 1.00000 0.02875 O9 0.20990 0.25510 0.17650 1.00000 0.02128 O10 0.11480 0.37190 0.39730 1.00000 0.02571 Wat1 0.22030 0.50000 -0.01550 0.96000 0.04471 Wat2 0.42640 0.07450 0.02440 0.66000 0.05193 Wat3 0.08300 0.00000 0.87300 0.34000 0.15287 Wat4 0.00000 0.50000 0.50000 1.00000 0.10132 Wat5 0.06060 -0.03760 0.70800 0.33000 0.04559 Wat6 0.09380 0.00000 0.28500 0.58000 0.04306 Wat7 0.41800 0.45900 0.64300 0.14000 0.06206 Wat8 -0.09200 0.60100 0.09000 0.24000 0.05953 Wat9 0.06700 0.00000 0.15000 0.16000 0.10005 Wat10 0.21900 0.00000 0.90000 0.07000 0.10005