data_global _chemical_name_mineral 'Scolecite' loop_ _publ_author_name 'Stuckenschmidt E' 'Joswig W' 'Baur W H' 'Hofmeister W' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 24 _journal_year 1997 _journal_page_first 403 _journal_page_last 410 _publ_section_title ; Scolecite, Part I: Refinement of high-order data, separation of internal and external vibrational amplitudes from displacement parameters ; _database_code_amcsd 0008025 _chemical_formula_sum 'Ca Al2 Si3 O13 H6' _cell_length_a 18.502 _cell_length_b 18.974 _cell_length_c 6.525 _cell_angle_alpha 90 _cell_angle_beta 90.615 _cell_angle_gamma 90 _cell_volume 2290.515 _exptl_crystal_density_diffrn 2.275 _symmetry_space_group_name_H-M 'F 1 d 1' 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' '1/4+x,1/4-y,1/4+z' '1/4+x,3/4-y,3/4+z' '3/4+x,1/4-y,3/4+z' '3/4+x,3/4-y,1/4+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.47393 0.73179 0.36470 0.01099 Al1 0.53302 0.59168 0.61120 0.00588 Al10 0.45014 0.41292 0.61564 0.00617 Si1 0.50000 0.50440 0.00000 0.00603 Si2 0.64989 0.70685 0.62019 0.00577 Si20 0.33444 0.29244 0.62550 0.00564 O1 0.51589 0.57450 0.86835 0.00164 O10 0.48314 0.43812 0.85594 0.01280 O2 0.57062 0.67464 0.57552 0.00858 O20 0.41280 0.32898 0.64013 0.00906 O3 0.59211 0.52626 0.52419 0.01076 O30 0.39248 0.47951 0.53072 0.01229 O4 0.45456 0.60378 0.45885 0.01146 O40 0.51956 0.40642 0.43755 0.01202 O5 0.43275 0.51631 0.15256 0.01214 O50 0.57178 0.48514 0.13908 0.01113 O6 0.53024 0.70120 0.06250 0.03280 O60 0.44574 0.79528 0.66290 0.02920 O7 0.56282 0.82040 0.35830 0.02430 H61 0.51400 0.66700 0.00600 0.08000 H62 0.56700 0.72700 0.02000 0.05200 H601 0.42100 0.77200 0.71400 0.06000 H602 0.48400 0.80000 0.72800 0.10000 H71 0.60600 0.81900 0.33200 0.05000 H72 0.55000 0.86100 0.37800 0.04600