data_global _chemical_name_mineral 'Cordierite' loop_ _publ_author_name 'Armbruster T' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 12 _journal_year 1985 _journal_page_first 233 _journal_page_last 245 _publ_section_title ; Ar, N2, CO2 in the structural cavities of cordierite, an optical and X-ray single-crystal study Sample: White Well CO2 ; _database_code_amcsd 0007367 _chemical_formula_sum 'O18.9 Al4 Si5 Mg1.91 Fe.09 Mn.01 Na.05 C.45' _cell_length_a 17.062 _cell_length_b 9.722 _cell_length_c 9.356 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1551.943 _exptl_crystal_density_diffrn 2.608 _symmetry_space_group_name_H-M 'C c c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,1/2+z' '1/2-x,1/2+y,1/2+z' 'x,-y,1/2-z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,-z' '-x,-y,z' '1/2-x,1/2-y,z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O11 0.24739 -0.10309 0.35886 1.00000 O16 0.06233 -0.41610 0.34913 1.00000 O13 -0.17330 -0.31015 0.35852 1.00000 O26 0.04310 -0.24773 0.00000 1.00000 O21 0.12237 0.18490 0.00000 1.00000 O23 0.16465 -0.07953 0.00000 1.00000 AlT11 0.25000 0.25000 0.25017 1.00000 SiT16 0.00000 0.50000 0.25000 1.00000 SiT21 0.19261 0.07809 0.00000 1.00000 SiT23 -0.13523 0.23724 0.00000 1.00000 AlT26 0.05091 0.30805 0.00000 1.00000 MgM 0.33730 0.00000 0.25000 0.95500 FeM 0.33730 0.00000 0.25000 0.04500 MnM 0.33730 0.00000 0.25000 0.00500 NaChO 0.00000 0.00000 0.25000 0.05000 CCh1/4 0.00000 0.00000 0.25000 0.45000 OCh1/4a 0.06160 0.00000 0.25000 0.45000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 0.00970 0.00700 0.00700 -0.00070 0.00290 -0.00100 O16 0.00660 0.00910 0.00730 -0.00100 0.00020 -0.00300 O13 0.00830 0.00800 0.00740 0.00150 -0.00180 -0.00190 O26 0.00500 0.01460 0.01490 -0.00180 0.00000 0.00000 O21 0.01000 0.00970 0.01550 0.00520 0.00000 0.00000 O23 0.01200 0.00530 0.01620 -0.00290 0.00000 0.00000 AlT11 0.00710 0.00520 0.00540 0.00120 0.00000 0.00000 SiT16 0.00470 0.00580 0.00470 0.00000 0.00000 0.00000 SiT21 0.00490 0.00370 0.00500 0.00020 0.00000 0.00000 SiT23 0.00440 0.00430 0.00510 -0.00070 0.00000 0.00000 AlT26 0.00430 0.00520 0.00520 0.00060 0.00000 0.00000 MgM 0.00630 0.00640 0.00840 0.00000 0.00000 0.00000 FeM 0.00630 0.00640 0.00840 0.00000 0.00000 0.00000 MnM 0.00630 0.00640 0.00840 0.00000 0.00000 0.00000 NaChO 0.03000 0.03000 0.04000 0.00000 0.00000 0.00000 CCh1/4 0.04400 0.04800 0.04900 0.00000 0.00000 0.00000 OCh1/4a 0.18000 0.39000 0.09000 0.00000 0.00000 -0.05000