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 = 503 K Note: occupancies invented to match formula ; _database_code_amcsd 0004141 _chemical_compound_source 'Seremida, Sardinia, Italy' _chemical_formula_sum 'Ca1.46 Na.19 Si15.84 Al3.96 O37.97 H3.94' _cell_length_a 13.6629 _cell_length_b 17.6064 _cell_length_c 17.3629 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4176.723 _exptl_crystal_density_diffrn 1.950 _symmetry_space_group_name_H-M 'A m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,-y,z' '1/2-x,1/2-y,1/2+z' 'x,-y,z' 'x,1/2-y,1/2+z' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,z' '1/2-x,1/2+y,1/2+z' '1/2+x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '-x,1/2-y,1/2-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 0.25000 0.17900 0.06700 0.13000 0.08300 Na1 0.25000 0.17900 0.06700 0.02000 0.08300 Ca4 0.25000 0.50000 0.17100 0.08000 0.08300 Na4 0.25000 0.50000 0.17100 0.01000 0.08300 Ca5 0.08000 0.50000 0.09300 0.36000 0.08300 Na5 0.08000 0.50000 0.09300 0.04000 0.08300 Ca6 0.08300 0.00000 -0.01800 0.20000 0.08300 Na6 0.08300 0.00000 -0.01800 0.03000 0.08300 SiT1 0.13730 0.33400 0.13460 0.88000 0.03700 AlT1 0.13730 0.33400 0.13460 0.22000 0.03700 SiT1P 0.13690 0.28510 0.37920 0.88000 0.03700 AlT1P 0.13690 0.28510 0.37920 0.22000 0.03700 SiT3 0.05050 0.40870 0.28190 0.88000 0.03700 AlT3 0.05050 0.40870 0.28190 0.22000 0.03700 SiT4 0.13500 0.18820 0.23300 0.88000 0.03700 AlT4 0.13500 0.18820 0.23300 0.22000 0.03700 SiT5 0.00000 0.29690 0.00000 0.88000 0.03700 AlT5 0.00000 0.29690 0.00000 0.22000 0.03700 O1 0.06600 0.35770 0.05880 1.00000 0.05300 O1P 0.06400 0.26580 0.45570 1.00000 0.05300 O3 0.12700 0.24470 0.15800 1.00000 0.05300 O3P 0.11700 0.21640 0.31880 1.00000 0.05300 O4 0.10000 0.39270 0.19560 1.00000 0.05300 O4P 0.11700 0.36720 0.34700 1.00000 0.05300 O7 0.25000 0.36300 0.10300 1.00000 0.05300 O7P 0.25000 0.28700 0.41000 1.00000 0.05300 O8 0.07380 0.11580 0.21200 1.00000 0.05300 O9 0.04700 0.50000 0.28900 1.00000 0.05300 O10 0.25000 0.16200 0.23100 1.00000 0.05300 Wat1 0.25000 0.00000 0.34300 0.44000 0.13200 Wat2 0.25000 0.09400 0.43100 0.13000 0.13200 Wat3 0.25000 0.50000 0.41000 0.83000 0.13200 Wat4 0.25000 0.00000 0.21300 0.44000 0.13200