data_global _chemical_name_mineral 'Stellerite' loop_ _publ_author_name 'Arletti R' 'Mazzucato E' 'Vezzalini G' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 628 _journal_page_last 634 _publ_section_title ; Influence of dehydration kinetics on T-O-T bridge breaking in zeolites with framework type STI: The case of stellerite Sample: T = 302 K Note: occupancies invented to match formula ; _database_code_amcsd 0004140 _chemical_compound_source 'Seremida, Sardinia, Italy' _chemical_formula_sum 'Ca.78 Na.1 K.01 Si7.92 Al1.98 O25.24 H14.48' _cell_length_a 13.5947 _cell_length_b 18.1823 _cell_length_c 17.8335 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4408.136 _exptl_crystal_density_diffrn 2.195 _symmetry_space_group_name_H-M 'F m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' 'x,-y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2-y,z' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' '-x,y,z' '-x,1/2+y,1/2+z' '1/2-x,y,1/2+z' '1/2-x,1/2+y,z' 'x,-y,-z' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' 'x,y,-z' 'x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '1/2+x,1/2+y,-z' '-x,-y,z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-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 Ca 0.50000 0.00000 0.29200 0.78000 0.04200 Na 0.50000 0.00000 0.29200 0.10000 0.04200 K 0.50000 0.00000 0.29200 0.01000 0.04200 SiT1 0.38470 0.30680 0.37870 0.88000 0.03370 AlT1 0.38470 0.30680 0.37870 0.22000 0.03370 SiT3 0.30340 0.41140 0.50000 0.88000 0.03370 AlT3 0.30340 0.41140 0.50000 0.22000 0.03370 SiT4 0.38590 0.18320 0.50000 0.88000 0.03370 AlT4 0.38590 0.18320 0.50000 0.22000 0.03370 SiT5 0.25000 0.25000 0.25000 0.88000 0.03370 AlT5 0.25000 0.25000 0.25000 0.22000 0.03370 O1 0.31510 0.30940 0.29950 1.00000 0.04300 O3 0.37160 0.23530 0.42650 1.00000 0.04300 O4 0.35480 0.38040 0.42050 1.00000 0.04300 O7 0.50000 0.31640 0.35320 1.00000 0.04300 O8 0.31790 0.11210 0.50000 1.00000 0.04300 O9 0.31100 0.50000 0.50000 1.00000 0.04300 O10 0.50000 0.14800 0.50000 1.00000 0.04300 Wat1 0.40100 0.11700 0.30700 0.27000 0.09100 Wat2 0.50000 0.13100 0.30200 0.84000 0.09100 Wat3 0.46000 0.00000 0.41900 0.46000 0.09100 Wat4 0.34900 0.07100 0.33000 0.30000 0.09100 Wat5 0.42000 0.50000 0.33600 0.64000 0.09100 Wat7 0.31500 0.05300 0.24600 0.27000 0.09100