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 = 602 C ; _database_code_amcsd 0004173 _chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada' _chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.76 O14.31 H.06' _cell_length_a 12.6631 _cell_length_b 12.6631 _cell_length_c 5.1753 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 718.698 _exptl_crystal_density_diffrn 2.322 _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 0.10500 1.00000 0.07380 Na2 0.12770 0.25300 0.29400 0.67000 0.07380 Ca2 0.12770 0.25300 0.29400 0.25000 0.07380 Al 0.07240 0.41230 0.75120 1.00000 0.01260 Si 0.32700 0.40970 0.75000 1.00000 0.01260 C1 0.00000 0.00000 0.59000 0.38000 0.07400 C2 0.00000 0.00000 0.83500 0.38000 0.07400 O1 0.20200 0.40970 0.66980 1.00000 0.02290 O2 0.10650 0.55930 0.74610 1.00000 0.02290 O3 0.01160 0.33710 0.02150 1.00000 0.02290 O4 0.31780 0.35900 0.06770 1.00000 0.02290 OC1 0.09010 0.10960 0.59000 0.38000 0.07400 OC2 0.04640 0.12630 0.83500 0.38000 0.07400 Wat 0.66667 0.33333 0.80300 0.03000 0.02500