data_global _chemical_name_mineral 'Cordierite' loop_ _publ_author_name 'Malcherek T' 'Domeneghetti M C' 'Tazzoli V' 'Ottolini L' 'McCammon C A' 'Carpenter M A' _journal_name_full 'American Mineralogist' _journal_volume 86 _journal_year 2001 _journal_page_first 66 _journal_page_last 79 _publ_section_title ; Structural properties of ferromagnesian cordierites Sample: 1997-1 SE-India ; _database_code_amcsd 0002605 _chemical_formula_sum 'Mg1.984 Fe.034 Al3.982 Si5 O18.54 Na.044 H1.08' _cell_length_a 17.0568 _cell_length_b 9.7154 _cell_length_c 9.3472 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1548.959 _exptl_crystal_density_diffrn 2.559 _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 _atom_site_U_iso_or_equiv MgM 0.33743 0.00000 0.25000 0.99200 0.00625 FeM 0.33743 0.00000 0.25000 0.00800 0.00625 AlT11 0.25000 0.25000 0.25015 0.99100 0.00553 FeT11 0.25000 0.25000 0.25015 0.00900 0.00553 SiT16 0.00000 0.50000 0.25000 1.00000 0.00448 SiT21 0.19266 0.07779 0.00000 1.00000 0.00405 SiT23 0.13516 -0.23754 0.00000 1.00000 0.00414 AlT26 0.05091 0.30795 0.00000 1.00000 0.00440 O11 0.24743 -0.10271 0.35880 1.00000 0.00722 O16 0.06242 -0.41629 0.34900 1.00000 0.00711 O13 -0.17328 -0.31056 0.35852 1.00000 0.00731 O26 0.04309 -0.24797 0.00000 1.00000 0.01146 O21 0.12243 0.18464 0.00000 1.00000 0.01089 O23 0.16455 -0.07972 0.00000 1.00000 0.01064 WatCh1 0.00000 0.00000 0.25000 0.54000 0.19300 NaCh2 0.00000 0.00000 0.00000 0.04400 0.02900 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 MgM 0.00522 0.00607 0.00745 0.00000 0.00000 -0.00008 FeM 0.00522 0.00607 0.00745 0.00000 0.00000 -0.00008 AlT11 0.00656 0.00502 0.00499 0.00136 0.00000 0.00000 FeT11 0.00656 0.00502 0.00499 0.00136 0.00000 0.00000 SiT16 0.00371 0.00561 0.00412 0.00000 0.00000 0.00000 SiT21 0.00428 0.00351 0.00436 0.00028 0.00000 0.00000 SiT23 0.00377 0.00421 0.00444 -0.00059 0.00000 0.00000 AlT26 0.00358 0.00488 0.00472 0.00051 0.00000 0.00000 O11 0.00886 0.00655 0.00625 -0.00073 0.00279 -0.00107 O16 0.00573 0.00903 0.00657 -0.00088 0.00020 -0.00312 O13 0.00789 0.00773 0.00630 0.00127 -0.00202 -0.00221 O26 0.00437 0.01486 0.01515 -0.00198 0.00000 0.00000 O21 0.00839 0.00916 0.01514 0.00508 0.00000 0.00000 O23 0.01244 0.00471 0.01477 -0.00266 0.00000 0.00000 WatCh1 0.36200 0.13400 0.08400 0.00000 0.00000 0.00000 NaCh2 0.01700 0.02500 0.04600 0.00300 0.00000 0.00000