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 = 648 C ; _database_code_amcsd 0004174 _chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada' _chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.742 O14.226' _cell_length_a 12.6696 _cell_length_b 12.6696 _cell_length_c 5.1755 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 719.463 _exptl_crystal_density_diffrn 2.313 _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 0.10380 1.00000 0.07910 Na2 0.12780 0.25250 0.29490 0.67000 0.07910 Ca2 0.12780 0.25250 0.29490 0.25000 0.07910 Al 0.07260 0.41240 0.74930 1.00000 0.01360 Si 0.32720 0.40990 0.75000 1.00000 0.01360 C1 0.00000 0.00000 0.58200 0.37100 0.06700 C2 0.00000 0.00000 0.83000 0.37100 0.06700 O1 0.20200 0.40880 0.67130 1.00000 0.02440 O2 0.10560 0.55860 0.74160 1.00000 0.02440 O3 0.00920 0.33480 0.01750 1.00000 0.02440 O4 0.31710 0.35840 0.06620 1.00000 0.02440 OC1 0.08620 0.11070 0.58200 0.37100 0.06700 OC2 0.04900 0.12710 0.83000 0.37100 0.06700