data_global _chemical_name_mineral 'Heulandite' loop_ _publ_author_name 'Wust T' 'Stolz J' 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 1126 _journal_page_last 1134 _publ_section_title ; Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical and single-crystal X-ray study Sample: REE293 Tetrahedral sites were refined as Si ; _database_code_amcsd 0002251 _chemical_formula_sum 'Si9 Al.33 Na.39 O25.14 H14.28' _cell_length_a 17.649 _cell_length_b 17.980 _cell_length_c 7.412 _cell_angle_alpha 90 _cell_angle_beta 116.22 _cell_angle_gamma 90 _cell_volume 2110.028 _exptl_crystal_density_diffrn 2.163 _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 Si1 0.17734 0.32961 0.09170 1.00000 ? Si2 0.28418 0.41088 0.48940 1.00000 ? Si3 0.29145 0.19068 0.28530 1.00000 ? Si4 0.43161 0.29831 0.57860 1.00000 ? Si5 0.00000 0.27710 0.00000 1.00000 ? Al1 0.00000 0.42210 0.00000 0.12000 0.02153 Al2 0.48800 0.00000 0.55600 0.13000 0.04559 Al3 0.20500 0.50000 0.19900 0.08000 0.03800 NaB 0.46800 0.50000 0.77100 0.39000 0.13932 O1 0.29850 0.50000 0.52630 1.00000 ? O2 0.26440 0.12190 0.38410 1.00000 ? O3 0.31310 0.15560 0.11200 1.00000 ? O4 0.22530 0.39650 0.24590 1.00000 ? O5 0.50000 0.32080 0.50000 1.00000 ? O6 0.07850 0.33270 0.04090 1.00000 ? O7 0.37550 0.22950 0.45330 1.00000 ? O8 0.01790 0.22460 0.18940 1.00000 ? O9 0.21500 0.25010 0.18820 1.00000 ? O10 0.37650 0.37110 0.55910 1.00000 ? WatA1 0.36900 0.00000 0.34800 0.51000 0.10639 WatA2 0.39000 0.00000 0.51000 0.28000 0.19998 WatA3 0.40200 0.00000 0.23500 0.39000 0.19998 WatA4 0.39800 0.00000 0.06100 0.17000 0.08232 WatA5 0.43300 0.00000 0.78800 0.47000 0.18998 WatA6 0.56000 0.00000 0.03600 0.47000 0.17605 WatA8 0.49600 0.09100 0.58300 0.37000 0.15072 WatA9 0.47800 0.07200 0.70700 0.27000 0.14312 WatB1 0.39300 0.41100 0.09700 0.39000 0.17478 WatBb 0.43600 0.43000 0.00100 0.47000 0.19998 WatB2 0.51200 0.50000 0.56400 0.55000 0.14058 WatB3 0.40600 0.50000 0.05900 0.14000 0.04686 WatC2 0.21200 0.00000 -0.01400 0.64000 0.12032 WatC3 0.25820 0.00000 0.08900 0.52000 0.03800 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.01590 0.02830 0.01810 -0.00020 0.00860 -0.00100 Si2 0.02680 0.02150 0.02600 -0.00060 0.01410 -0.00070 Si3 0.02270 0.02430 0.01710 -0.00170 0.01070 -0.00010 Si4 0.01750 0.03000 0.01780 0.00020 0.00760 -0.00020 Si5 0.01590 0.03440 0.01790 0.00000 0.00670 0.00000 O1 0.04900 0.02200 0.04700 0.00000 0.02100 0.00000 O2 0.05900 0.03900 0.05000 0.00000 0.04000 0.00900 O3 0.06200 0.04900 0.03300 0.00000 0.03400 -0.00200 O4 0.04700 0.04100 0.02800 -0.00900 0.01000 -0.00900 O5 0.05200 0.05900 0.06200 0.00000 0.04600 0.00000 O6 0.01800 0.04100 0.05600 0.00000 0.01600 0.00700 O7 0.04800 0.05000 0.04700 -0.01800 0.00300 -0.01700 O8 0.04800 0.05800 0.02600 -0.00600 0.00800 0.01100 O9 0.03500 0.03700 0.05000 0.01300 0.02200 0.01200 O10 0.03200 0.04000 0.06700 0.01100 0.02100 0.00200