data_global _chemical_name_mineral 'Scolecite' loop_ _publ_author_name 'Comodi P' 'Gatta G D' 'Zanazzi P F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 14 _journal_year 2002 _journal_page_first 567 _journal_page_last 574 _publ_section_title ; High-pressure structural behaviour of scolecite Sample: P = 1.77 GPa ; _database_code_amcsd 0006934 _chemical_formula_sum 'Ca Si3 Al2 O13 H6' _cell_length_a 6.471 _cell_length_b 18.804 _cell_length_c 9.723 _cell_angle_alpha 90 _cell_angle_beta 109.79 _cell_angle_gamma 90 _cell_volume 1113.227 _exptl_crystal_density_diffrn 2.341 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+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_U_iso_or_equiv Ca 0.16300 0.14230 0.05400 0.01200 Si1 0.50000 0.37010 0.00000 0.00400 Si2 0.23100 0.33330 0.20700 0.01300 Si3 0.54100 0.08350 0.33200 0.00400 Al1 0.93500 0.46280 0.10100 0.00300 Al2 0.36100 0.21850 0.43900 0.01300 O1 0.54800 0.03000 0.45900 0.01800 O2 0.44500 0.04600 0.16900 0.02000 O3 0.38700 0.15400 0.31800 0.00700 O4 0.11800 0.20100 0.47800 0.00900 O5 0.36300 0.30300 0.36500 0.01400 O6 0.09000 0.27100 0.09500 0.01300 O7 0.41400 0.36000 0.13600 0.00900 O8 0.07500 0.39700 0.21800 0.00900 O9 0.79300 0.11300 0.35200 0.00700 O10 0.66100 0.43700 0.03400 0.00900 Wat1 0.89900 0.07700 0.11200 0.03300 Wat2 0.91200 0.32500 0.43800 0.03400 Wat3 0.58700 0.44700 0.37100 0.03200