data_global _chemical_name_mineral 'Heulandite-Ca' loop_ _publ_author_name 'Mortier W J' 'Pearce J R' _journal_name_full 'American Mineralogist' _journal_volume 66 _journal_year 1981 _journal_page_first 309 _journal_page_last 314 _publ_section_title ; Thermal stability of the heulandite-type framework: Crystal structure of the calcium/ammonium form dehydrated at 483K ; _database_code_amcsd 0000810 _chemical_formula_sum 'Ca.793 (Si6.921 Al2.079) O18' _cell_length_a 17.158 _cell_length_b 17.433 _cell_length_c 7.388 _cell_angle_alpha 90 _cell_angle_beta 113.41 _cell_angle_gamma 90 _cell_volume 2027.960 _exptl_crystal_density_diffrn 1.868 _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 Ca1 0.25910 0.50000 0.08200 0.60300 Ca2 0.03260 0.00000 0.29010 0.19000 Si1 0.32000 0.16320 0.23430 0.76900 Al1 0.32000 0.16320 0.23430 0.23100 Si2 0.06680 0.21370 0.21540 0.76900 Al2 0.06680 0.21370 0.21540 0.23100 Si3 0.21620 0.31450 0.20180 0.76900 Al3 0.21620 0.31450 0.20180 0.23100 Si4 0.20200 0.08950 0.41210 0.76900 Al4 0.20200 0.08950 0.41210 0.23100 Si5 0.00000 0.29560 0.50000 0.76900 Al5 0.00000 0.29560 0.50000 0.23100 O1 0.41900 0.15040 0.38410 1.00000 O2 0.29060 0.25130 0.24210 1.00000 O3 0.30680 0.14090 0.00910 1.00000 O4 0.01700 0.24080 0.34620 1.00000 O5 0.26270 0.10180 0.29090 1.00000 O6 0.11170 0.13370 0.30460 1.00000 O7 0.25200 0.38620 0.35580 1.00000 O8 0.13450 0.27680 0.21720 1.00000 O9 0.17650 0.00000 0.40970 1.00000 O10 0.00000 0.19480 0.00000 1.00000 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 Ca1 0.17207 0.06774 0.15462 0.00000 0.04435 0.00000 Ca2 0.06531 0.05697 0.11737 0.00000 0.04976 0.00000 Si1 0.01758 0.04465 0.02003 0.00278 0.00595 0.00359 Al1 0.01758 0.04465 0.02003 0.00278 0.00595 0.00359 Si2 0.02386 0.04003 0.02096 0.00695 0.00811 0.00120 Al2 0.02386 0.04003 0.02096 0.00695 0.00811 0.00120 Si3 0.03266 0.04003 0.02142 0.00000 0.01190 0.00060 Al3 0.03266 0.04003 0.02142 0.00000 0.01190 0.00060 Si4 0.03517 0.02463 0.02771 0.00139 0.01298 0.00060 Al4 0.03517 0.02463 0.02771 0.00139 0.01298 0.00060 Si5 0.02010 0.03695 0.02375 0.00000 0.01028 0.00000 Al5 0.02010 0.03695 0.02375 0.00000 0.01028 0.00000 O1 0.02386 0.04619 0.04401 0.00139 -0.00162 0.00359 O2 0.04019 0.04773 0.03470 0.01391 0.00919 0.00359 O3 0.05401 0.07544 0.02981 0.01530 0.01785 0.00359 O4 0.06531 0.07082 0.08081 -0.01112 0.04813 -0.03233 O5 0.04019 0.07236 0.06311 -0.00973 0.02650 0.01317 O6 0.05401 0.06312 0.09338 0.02086 0.03083 0.01976 O7 0.08541 0.10008 0.03726 0.00695 0.00757 -0.02036 O8 0.06782 0.06928 0.12156 -0.00278 0.06328 0.01796 O9 0.08918 0.03079 0.13506 0.00000 0.07788 0.00000 O10 0.13690 0.10777 0.02026 0.00000 -0.02109 0.00000