data_global _chemical_name_mineral 'Thomsonite-Ca' loop_ _publ_author_name 'Stahl K' 'Kvick A' 'Smith J V' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 1370 _journal_page_last 1373 _publ_section_title ; Thomsonite, a neutron diffraction study at 13 K Sample: T = 13 K ; _database_code_amcsd 0010164 _chemical_formula_sum 'Na Ca1.88 Sr.12 Si5 Al5 O26 H12' _cell_length_a 13.1043 _cell_length_b 13.0569 _cell_length_c 13.2463 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2266.462 _exptl_crystal_density_diffrn 2.380 _symmetry_space_group_name_H-M 'P n c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '-x,-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 Na 0.05834 0.50375 0.36020 0.50000 0.00709 Ca 0.05834 0.50375 0.36020 0.50000 0.00709 Ca 0.49916 0.47480 0.49915 0.44000 0.00671 Sr 0.49916 0.47480 0.49915 0.06000 0.00671 Si1 0.25000 0.25000 0.68808 1.00000 0.00266 Al1 0.25000 0.75000 0.69025 1.00000 0.00279 Si2 0.11302 0.69465 0.50019 1.00000 0.00329 Al2 0.11948 0.30637 0.49585 1.00000 0.00291 Si3 0.30886 0.38484 0.37739 1.00000 0.00317 Al3 0.31012 0.62393 0.38013 1.00000 0.00329 O1 0.16923 0.31182 0.61795 1.00000 0.00545 O2 0.15866 0.69043 0.61417 1.00000 0.00545 O3 0.31377 0.33088 0.75611 1.00000 0.00545 O4 0.31301 0.65759 0.76235 1.00000 0.00557 O5 0.00214 0.63666 0.50126 1.00000 0.00557 O6 0.18383 0.62910 0.42295 1.00000 0.00646 O7 0.19041 0.38525 0.41545 1.00000 0.00608 O8 0.10428 0.81256 0.46124 1.00000 0.00583 O9 0.11827 0.18080 0.45269 1.00000 0.00633 O10 0.35702 0.49933 0.38296 1.00000 0.00481 OW1 0.12620 0.50179 0.18922 1.00000 0.01140 OW2 0.38972 0.49775 0.63828 1.00000 0.00975 OW3 0.00000 0.65045 0.75000 1.00000 0.01532 OW4 0.00000 0.34407 0.75000 1.00000 0.01343 H1 0.15862 0.43726 0.66126 1.00000 0.02216 H2 0.15679 0.55944 0.66093 1.00000 0.02330 H3 0.36905 0.43779 0.67664 1.00000 0.02482 H4 0.37059 0.55568 0.68072 1.00000 0.02444 H5 0.04677 0.69191 0.71289 1.00000 0.02964 H6 0.05035 0.30212 0.71813 1.00000 0.03204