data_global _chemical_name_mineral 'Cancrinite' loop_ _publ_author_name 'Fechtelkord M' 'Posnatzki B' 'Buhl J-C' _journal_name_full 'European Journal of Mineralogy' _journal_volume 15 _journal_year 2003 _journal_page_first 589 _journal_page_last 598 _publ_section_title ; Characterization of basic cancrinite synthesized in a butanediol-water system ; _database_code_amcsd 0007001 _chemical_formula_sum 'Na3.73 Si3 Al3 O16.77 H8.76' _cell_length_a 12.7558 _cell_length_b 12.7558 _cell_length_c 5.1985 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 732.528 _exptl_crystal_density_diffrn 2.394 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+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 Na1 0.33333 0.66667 0.63700 1.00000 0.00800 Na2 0.14400 0.28900 0.28800 0.91000 0.03200 Si1 0.08030 0.41660 0.75000 1.00000 0.00450 Al1 0.33330 0.41320 0.75300 1.00000 0.00450 O1 0.20000 0.40260 0.68700 1.00000 0.01500 O2 0.12150 0.56000 0.74900 1.00000 0.01500 O3 0.04520 0.36660 0.06200 1.00000 0.01500 O4 0.33280 0.35620 0.05800 1.00000 0.01500 O-H1 0.00000 0.00000 0.11200 0.78000 0.01800 Wat21 0.13200 0.10600 0.98300 0.42000 0.05800 Wat22 0.09500 0.09300 0.79500 0.52000 0.05800 Wat23 0.62100 0.29070 0.68300 0.39000 0.02100