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 = 405 C ; _database_code_amcsd 0004169 _chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada' _chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.76 O14.776 H.992' _cell_length_a 12.6414 _cell_length_b 12.6414 _cell_length_c 5.1580 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 713.842 _exptl_crystal_density_diffrn 2.377 _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 0.11670 1.00000 0.04690 Na2 0.12370 0.25220 0.29930 0.67000 0.04690 Ca2 0.12370 0.25220 0.29930 0.25000 0.04690 Al 0.07560 0.41720 0.75400 1.00000 0.00510 Si 0.32540 0.40370 0.75000 1.00000 0.00510 C1 0.00000 0.00000 0.69600 0.38000 0.02800 C2 0.00000 0.00000 0.91300 0.38000 0.02800 O1 0.20490 0.40790 0.67600 1.00000 0.02250 O2 0.10730 0.56020 0.74800 1.00000 0.02250 O3 0.01560 0.34070 0.05800 1.00000 0.02250 O4 0.31710 0.35570 0.04100 1.00000 0.02250 OC1 0.07230 0.11470 0.69600 0.38000 0.02800 OC2 0.09530 0.11360 0.91300 0.38000 0.02800 Wat 0.66667 0.33333 0.76800 0.49600 0.02500