data_global _chemical_name_mineral 'Cancrinite' loop_ _publ_author_name 'Hassan I' 'Antao S M' 'Parise J B' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1117 _journal_page_last 1124 _publ_section_title ; Cancrinite: Crystal structure, phase transitions, and dehydration behaviour with temperature Sample: T = 891 C ; _database_code_amcsd 0004177 _chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada' _chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.72 O14.16' _cell_length_a 12.7034 _cell_length_b 12.7034 _cell_length_c 5.2031 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 727.165 _exptl_crystal_density_diffrn 2.282 _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 0.10700 1.00000 0.10000 Na2 0.12900 0.25400 0.29210 0.67000 0.10000 Ca2 0.12900 0.25400 0.29210 0.25000 0.10000 Al 0.07380 0.41040 0.75200 1.00000 0.01910 Si 0.33170 0.41270 0.75000 1.00000 0.01910 C1 0.00000 0.00000 0.73900 0.36000 0.09200 C2 0.00000 0.00000 0.95700 0.36000 0.09200 O1 0.20610 0.40790 0.68500 1.00000 0.02560 O2 0.10280 0.55790 0.73340 1.00000 0.02560 O3 0.00130 0.32910 0.00720 1.00000 0.02560 O4 0.31690 0.35600 0.05580 1.00000 0.02560 OC1 0.04210 0.12430 0.73900 0.36000 0.09200 OC2 0.04370 0.11770 0.95700 0.36000 0.09200