data_global _chemical_name_mineral 'Cancrinite' loop_ _publ_author_name 'Pekov I V' 'Olysych L V' 'Chukanov N V' 'Zubkova N V' 'Pushcharovsky D Yu' 'Van K V' 'Giester G' 'Tillmanns E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2012 _journal_page_first 1129 _journal_page_last 1150 _publ_section_title ; Crystal chemistry of cancrinite-group minerals with an AB-type framework: A review and new data. I. Chemical and structural variations Note: Sample# 11/1 ; _database_code_amcsd 0018873 _chemical_compound_source 'Khibiny' _chemical_formula_sum 'Si3.21 Al2.79 O15.207 Na3.7 Ca.27 C.736 H1.998' _cell_length_a 12.618 _cell_length_b 12.618 _cell_length_c 5.116 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 705.411 _exptl_crystal_density_diffrn 2.427 _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 Si1 0.32841 0.41111 0.75000 1.00000 0.00699 Al2 0.07525 0.41236 0.75094 0.93000 0.00723 Si2 0.07525 0.41236 0.75094 0.07000 0.00723 O1 0.20317 0.40479 0.65897 1.00000 0.01388 O2 0.11541 0.56393 0.72490 1.00000 0.01830 O3 0.03040 0.35195 0.06234 1.00000 0.01469 O4 0.31531 0.35986 0.04496 1.00000 0.01472 Na 0.66667 0.33333 0.13230 1.00000 0.02880 Wat 0.61570 0.31460 0.68520 0.33300 0.05340 NaA* 0.12480 0.25250 0.29960 0.55000 0.02090 CaA* 0.12480 0.25250 0.29960 0.05000 0.02090 NaA 0.11900 0.24110 0.27600 0.35000 0.02630 CaA 0.11900 0.24110 0.27600 0.04000 0.02630 C1 0.00000 0.00000 0.66000 0.22500 0.01770 OC1 0.05770 0.11870 0.66000 0.22500 0.01630 C2 0.00000 0.00000 0.90290 0.24700 0.01980 OC2 0.05770 0.11850 0.90290 0.24700 0.02620 C3 0.00000 0.00000 0.58100 0.09200 0.00700 OC3 0.05660 0.11450 0.58100 0.09200 0.01600 C4 0.00000 0.00000 0.75810 0.17200 0.01080 OC4 0.05670 0.11860 0.75810 0.17200 0.01760