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: 1960728, Orijarvi, Finland ; _database_code_amcsd 0002608 _chemical_formula_sum 'Mg1.604 Fe.424 Al3.972 Si5 O18.5 Na.046 H' _cell_length_a 17.0994 _cell_length_b 9.7358 _cell_length_c 9.3360 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1554.223 _exptl_crystal_density_diffrn 2.600 _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 0.33750 0.00000 0.25000 0.80200 0.00647 FeM 0.33750 0.00000 0.25000 0.19800 0.00647 AlT11 0.25000 0.25000 0.25009 0.98600 0.00589 FeT11 0.25000 0.25000 0.25009 0.01400 0.00589 SiT16 0.00000 0.50000 0.25000 1.00000 0.00483 SiT21 0.19217 0.07803 0.00000 1.00000 0.00431 SiT23 0.13511 -0.23680 0.00000 1.00000 0.00436 AlT26 0.05062 0.30761 0.00000 1.00000 0.00460 O11 0.24680 -0.10308 0.35863 1.00000 0.00768 O16 0.06207 -0.41588 0.34889 1.00000 0.00767 O13 -0.17331 -0.30949 0.35834 1.00000 0.00768 O26 0.04329 -0.24819 0.00000 1.00000 0.01161 O21 0.12211 0.18473 0.00000 1.00000 0.01148 O23 0.16429 -0.07925 0.00000 1.00000 0.01124 WatCh1 0.00000 0.00000 0.25000 0.50000 0.24600 NaCh2 0.00000 0.00000 0.00000 0.04600 0.03900 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 0.00534 0.00578 0.00830 0.00000 0.00000 -0.00006 FeM 0.00534 0.00578 0.00830 0.00000 0.00000 -0.00006 AlT11 0.00701 0.00551 0.00516 0.00129 0.00000 0.00000 FeT11 0.00701 0.00551 0.00516 0.00129 0.00000 0.00000 SiT16 0.00427 0.00568 0.00456 0.00000 0.00000 0.00000 SiT21 0.00448 0.00364 0.00481 0.00034 0.00000 0.00000 SiT23 0.00385 0.00446 0.00477 -0.00062 0.00000 0.00000 AlT26 0.00390 0.00473 0.00518 0.00048 0.00000 0.00000 O11 0.00961 0.00668 0.00675 -0.00057 0.00306 -0.00109 O16 0.00641 0.00900 0.00759 -0.00123 0.00053 -0.00326 O13 0.00797 0.00850 0.00659 0.00141 -0.00186 -0.00213 O26 0.00400 0.01531 0.01552 -0.00219 0.00000 0.00000 O21 0.00873 0.00923 0.01647 0.00520 0.00000 0.00000 O23 0.01282 0.00443 0.01646 -0.00260 0.00000 0.00000 WatCh1 0.59900 0.09400 0.04500 0.00000 0.00000 0.00000 NaCh2 0.02700 0.03200 0.05800 0.00700 0.00000 0.00000