data_global _chemical_name_mineral 'Heulandite-Ca' loop_ _publ_author_name 'Merkle A B' 'Slaughter M' _journal_name_full 'American Mineralogist' _journal_volume 53 _journal_year 1968 _journal_page_first 1120 _journal_page_last 1138 _publ_section_title ; Determination and refinement of the structure of heulandite ; _database_code_amcsd 0000180 _chemical_formula_sum 'Ca1.2 Si13.2 Al4.8 O45.55 H19.1' _cell_length_a 17.73 _cell_length_b 17.82 _cell_length_c 7.43 _cell_angle_alpha 90 _cell_angle_beta 116.33 _cell_angle_gamma 90 _cell_volume 2103.955 _exptl_crystal_density_diffrn 2.046 _symmetry_space_group_name_H-M 'C 1 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' 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 Ca1 0.14170 0.00000 0.84780 0.34000 0.03736 Ca2 0.43550 0.00000 0.17760 0.38000 0.04952 Ca3 0.24030 0.50000 0.29890 0.48000 0.02976 Si1 0.10750 0.16930 0.40490 0.75000 0.01672 Al1 0.10750 0.16930 0.40490 0.25000 0.01672 Al2 0.99680 0.90960 0.00560 0.75000 0.02318 Si2 0.99680 0.90960 0.00560 0.25000 0.02318 Si3 0.07730 0.19170 0.78800 1.00000 0.01570 Si4 0.34880 0.30200 0.91070 0.60000 0.01558 Al4 0.34880 0.30200 0.91070 0.40000 0.01558 Si5 0.28520 0.21520 0.50750 1.00000 0.01444 Si6 0.49070 0.19070 0.21880 1.00000 0.01127 Si7 0.46520 0.17080 0.59780 0.75000 0.00861 Al7 0.46520 0.17080 0.59780 0.25000 0.00861 Si8 0.22040 0.29900 0.08990 1.00000 0.01710 Al9 0.07140 0.41040 0.00430 0.75000 0.00963 Si9 0.07140 0.41040 0.00430 0.25000 0.00963 O1 0.98200 0.00000 0.97460 1.00000 0.03812 O2 0.06260 0.12020 0.89310 1.00000 0.02280 O3 0.09660 0.14990 0.61040 1.00000 0.04217 O4 0.04560 0.10870 0.25660 1.00000 0.02495 O5 0.28510 0.33180 0.00770 1.00000 0.02799 O6 0.20690 0.16210 0.43860 1.00000 0.02318 O7 0.15520 0.24250 0.95410 1.00000 0.05155 O8 0.29510 0.26850 0.68900 1.00000 0.02964 O9 0.07170 0.25520 0.32400 1.00000 0.02102 O10 0.27750 0.26460 0.31960 1.00000 0.03293 O11 0.36660 0.16130 0.56730 1.00000 0.02052 O12 0.01750 0.39840 0.75520 1.00000 0.03103 O13 0.09330 0.50000 0.08730 1.00000 0.03838 O14 0.46080 0.15750 0.37740 1.00000 0.00456 O15 0.49780 0.25510 0.64500 1.00000 0.04445 O16 0.40850 0.37580 0.91590 1.00000 0.05446 O17 0.01980 0.38120 0.11670 1.00000 0.04331 O18 0.16990 0.37460 0.12340 1.00000 0.01659 O19 0.41000 0.23280 0.05530 1.00000 0.02305 Wat1 0.99570 0.00000 0.46860 1.00000 0.01115 Wat2 0.03880 0.50000 0.46480 1.00000 0.01431 Wat3 0.20050 0.40790 0.52700 1.00000 0.06193 Wat4 0.27650 0.50000 0.96340 1.00000 0.07574 Wat5 0.35450 0.42670 0.46830 1.00000 0.06649 Wat6 0.36650 0.00000 0.75430 1.00000 0.04015 Wat7 0.15480 0.00000 0.15530 0.30000 0.05319 Wat8 0.19850 0.00000 0.59980 0.32000 0.05066 Wat9 0.28820 0.10010 0.05520 0.30000 0.05193 Wat10 0.36280 0.00000 0.40000 0.18000 0.05193 Wat11 0.28980 0.00000 0.30300 0.15000 0.05193