data_global _chemical_name_mineral 'Cancrinite' loop_ _publ_author_name 'Ballirano P' 'Maras A' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 135 _journal_page_last 141 _publ_section_title ; The crystal structure of a "disordered" cancrinite ; _database_code_amcsd 0007028 _chemical_compound_source 'Cava Satom, Cameroon' _chemical_formula_sum 'Na3.565 Ca.435 Si3 Al3 O15.279 C.713 S.035 H2' _cell_length_a 12.6216 _cell_length_b 12.6216 _cell_length_c 5.1293 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 707.648 _exptl_crystal_density_diffrn 2.444 _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 Na 0.66667 0.33333 0.36640 1.00000 0.03090 Na1 0.87620 0.75550 0.68850 0.41000 0.02070 Ca1 0.87620 0.75550 0.68850 0.09000 0.02070 Na2 0.87190 0.74690 0.73300 0.44500 0.02940 Ca2 0.87190 0.74690 0.73300 0.05500 0.02940 Si 0.91733 0.58917 0.25081 1.00000 0.00850 Al 0.66291 0.58775 0.25000 1.00000 0.00865 O1 0.79802 0.59493 0.34320 1.00000 0.01510 O2 0.88515 0.44900 0.27570 1.00000 0.01960 O3 0.95548 0.64105 0.95570 1.00000 0.01580 O4 0.67937 0.64914 0.93940 1.00000 0.01570 CA 0.00000 0.00000 0.83000 0.40300 0.05200 OA 0.00000 0.00000 0.83000 0.02000 0.05200 SA 0.00000 0.00000 0.83000 0.01500 0.05200 OCA 0.88120 0.94220 0.82500 0.41800 0.05400 CB 0.00000 0.00000 0.59100 0.31000 0.04600 SB 0.00000 0.00000 0.59100 0.02000 0.04600 OB 0.00000 0.00000 0.59100 0.01500 0.04600 OCB 0.88020 0.94030 0.59800 0.33000 0.04900 Wat 0.68720 0.38690 0.81400 0.33333 0.05800 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 Na 0.02330 0.02330 0.04620 0.01170 0.00000 0.00000 Na1 0.01810 0.01880 0.02480 0.00900 0.00050 -0.00080 Ca1 0.01810 0.01880 0.02480 0.00900 0.00050 -0.00080 Na2 0.02240 0.04420 0.02820 0.02160 0.00850 0.01690 Ca2 0.02240 0.04420 0.02820 0.02160 0.00850 0.01690 Si 0.00816 0.00943 0.00829 0.00469 0.00018 0.00043 Al 0.00838 0.00936 0.00859 0.00473 0.00024 0.00028 O1 0.01190 0.02270 0.01440 0.01140 0.00170 0.00230 O2 0.02210 0.01250 0.02710 0.01080 0.00260 0.00120 O3 0.01410 0.02470 0.00970 0.01050 0.00290 0.00400 O4 0.01690 0.02360 0.01130 0.01360 0.00130 0.00490 CA 0.01480 0.01480 0.12540 0.00740 0.00000 0.00000 OA 0.01480 0.01480 0.12540 0.00740 0.00000 0.00000 SA 0.01480 0.01480 0.12540 0.00740 0.00000 0.00000 OCA 0.01980 0.01940 0.12020 0.00850 0.00680 0.00330 CB 0.01540 0.01540 0.10830 0.00770 0.00000 0.00000 SB 0.01540 0.01540 0.10830 0.00770 0.00000 0.00000 OB 0.01540 0.01540 0.10830 0.00770 0.00000 0.00000 OCB 0.01540 0.02540 0.10290 0.00870 -0.00580 0.00560 Wat 0.07450 0.07400 0.03090 0.04140 0.00160 -0.00260