data_9007696 _chemical_name '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 ; _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 _symmetry_space_group_name_H-M 'F 1 d 1' loop_ _symmetry_equiv_pos_as_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_Uiso_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