data_global _chemical_name_mineral 'Scolecite' loop_ _publ_author_name 'Kuntzinger S' 'Ghermani N E' 'Dusausoy Y' 'Lecomte C' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 54 _journal_year 1998 _journal_page_first 819 _journal_page_last 833 _publ_section_title ; Distribution and topology of the electron density in an aluminosilicate compound from high-resolution X-ray diffraction data: the case of scolecite Note: zeolite ; _database_code_amcsd 0009906 _chemical_formula_sum 'Si3 Al2 O13 Ca H6' _cell_length_a 18.489 _cell_length_b 18.959 _cell_length_c 6.519 _cell_angle_alpha 90 _cell_angle_beta 90.611 _cell_angle_gamma 90 _cell_volume 2284.994 _exptl_crystal_density_diffrn 2.281 _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 Si1 0.00000 0.00440 0.00000 0.00610 Si2 0.14988 0.20684 0.62016 0.00583 Si3 -0.16554 -0.20757 0.62541 0.00583 Al1 0.03301 0.09166 0.61111 0.00590 Al2 -0.04989 -0.08706 0.61566 0.00625 O1 0.01582 0.07447 0.86835 0.01097 O2 -0.01686 -0.06206 0.85576 0.01206 O3 0.07063 0.17453 0.57520 0.00840 O4 -0.08723 -0.17095 0.64018 0.00879 O5 0.09212 0.02618 0.52445 0.01053 O6 -0.10760 -0.02037 0.53075 0.01215 O7 0.20442 0.14616 0.70868 0.01100 O8 -0.23048 -0.15649 0.68706 0.01147 O9 0.18249 0.23368 0.40244 0.01229 O10 -0.17813 -0.23524 0.38923 0.01073 Ca 0.22398 0.01820 0.61487 0.01066 Ow1 0.03037 0.20119 0.06290 0.03308 Ow2 -0.05422 -0.20473 0.16290 0.02871 Ow3 0.06283 0.32038 0.35780 0.02465 H11 0.02405 0.16035 -0.01973 0.04023 H12 0.05935 0.23207 -0.01574 0.04873 H21 -0.09160 -0.21960 0.25195 0.03301 H22 -0.02417 -0.17535 0.24588 0.05306 H31 0.10722 0.32241 0.28559 0.03640 H32 0.04359 0.36680 0.35317 0.03909 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 Si1 0.00714 0.00687 0.00429 0.00014 0.00009 -0.00013 Si2 0.00489 0.00633 0.00625 -0.00064 -0.00042 -0.00035 Si3 0.00538 0.00621 0.00591 -0.00086 0.00040 0.00020 Al1 0.00645 0.00521 0.00603 -0.00011 -0.00035 -0.00013 Al2 0.00694 0.00544 0.00638 -0.00084 0.00011 0.00038 O1 0.01699 0.00843 0.00753 -0.00043 0.00162 0.00208 O2 0.01798 0.00926 0.00884 -0.00019 -0.00428 -0.00316 O3 0.00592 0.00668 0.01256 -0.00174 -0.00200 0.00118 O4 0.00711 0.00714 0.01211 -0.00276 -0.00032 0.00089 O5 0.01108 0.00824 0.01227 0.00245 -0.00043 -0.00421 O6 0.01259 0.01138 0.01251 0.00360 0.00175 0.00581 O7 0.00851 0.01026 0.01411 0.00239 -0.00546 -0.00056 O8 0.00997 0.01240 0.01213 0.00294 0.00373 -0.00024 O9 0.01055 0.01698 0.00941 -0.00153 0.00364 0.00120 O10 0.00816 0.01749 0.00651 -0.00047 -0.00156 -0.00336 Ca 0.01040 0.01143 0.01012 -0.00086 -0.00087 -0.00123 Ow1 0.05367 0.02130 0.02456 -0.00610 0.01784 -0.00982 Ow2 0.02719 0.03906 0.02009 -0.00773 0.01034 -0.01041 Ow3 0.01510 0.01373 0.04505 0.00110 -0.00359 0.00385