data_global _chemical_name_mineral 'Cancrinite' loop_ _publ_author_name 'Rozenberg K A' 'Rastsvetaeva R K' 'Chukanov N V' _journal_name_full 'Crystallography Reports' _journal_volume 54 _journal_year 2009 _journal_page_first 793 _journal_page_last 799 _publ_section_title ; Crystal structures of oxalate-bearing cancrinite with an unusual arrangement of CO3 groups and sulfate-rich davyne Note: Enraf Nonius diffractometer ; _database_code_amcsd 0012418 _chemical_compound_source 'Kovdor massif, Kola Peninsula, Russia' _chemical_formula_sum 'Na3.53 K.18 Ca.03 Si3 Al3 O14.25 C.5 H1.5' _cell_length_a 12.688 _cell_length_b 12.688 _cell_length_c 5.189 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 723.437 _exptl_crystal_density_diffrn 2.250 _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 0.66667 0.33333 0.12730 0.71000 0.03673 K 0.10920 0.22150 0.29800 0.06000 0.05446 Ca 0.66667 0.33333 0.12730 0.03000 0.03673 Si 0.33020 0.41330 0.75060 1.00000 0.01710 Al 0.07620 0.41410 0.75130 1.00000 0.01697 O1 0.20310 0.40420 0.67400 1.00000 0.02913 O2 0.11910 0.56570 0.72780 1.00000 0.03673 O3 0.02530 0.35360 0.05520 1.00000 0.03040 O4 0.32200 0.36080 0.03850 1.00000 0.03040 Na2 0.13110 0.26350 0.28240 0.46000 0.03800 Na3 0.10920 0.22150 0.29800 0.22000 0.05446 Na4 0.14730 0.30110 0.28400 0.26000 0.03926 C1 0.00000 0.00000 0.28700 0.20000 0.03546 O5 0.11500 0.05700 0.28500 0.20000 0.04179 C2 0.00000 0.00000 0.42700 0.30000 0.03040 O6 0.09000 0.09500 0.49100 0.30000 0.05066 Wat 0.30000 0.60800 0.18800 0.25000 0.04813