data_global _chemical_name_mineral 'Cordierite' loop_ _publ_author_name 'Wallace J H' 'Wenk H R' _journal_name_full 'American Mineralogist' _journal_volume 65 _journal_year 1980 _journal_page_first 96 _journal_page_last 111 _publ_section_title ; Structure variation in low cordierites Note: sample sci 624 ; _database_code_amcsd 0000766 _chemical_compound_source 'Debris SW Cap Brasca, Bergell Alps, Switzerland' _chemical_formula_sum 'Mg1.632 Fe.26 Al3.879 Si4.833 O19.22 H1.22' _cell_length_a 17.088 _cell_length_b 9.726 _cell_length_c 9.335 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1551.457 _exptl_crystal_density_diffrn 2.583 _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 Mg1 0.33751 0.00000 0.25000 0.81600 Fe1 0.33751 0.00000 0.25000 0.13000 Al1 0.25000 0.25000 0.25006 0.96400 Si2 0.00000 0.50000 0.25000 0.85300 Al2 0.00000 0.50000 0.25000 0.09500 Si3 0.19234 0.07781 0.00000 0.97000 Si4 0.13511 -0.23714 0.00000 0.97100 Al5 0.05059 0.30770 0.00000 0.92800 Si5 0.05059 0.30770 0.00000 0.04900 O1 0.24695 -0.10288 0.35874 1.00000 O2 0.06208 -0.41554 0.34870 1.00000 O3 -0.17323 -0.30982 0.35824 1.00000 O4 0.04334 -0.24887 0.00000 1.00000 O5 0.12219 0.18481 0.00000 1.00000 O6 0.16431 -0.07930 0.00000 1.00000 O-H1 0.00000 0.00000 0.25000 0.96000 O-H2 0.00000 0.00000 0.00000 0.26000 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 Mg1 0.00473 0.00522 0.00768 0.00000 0.00000 0.00037 Fe1 0.00473 0.00522 0.00768 0.00000 0.00000 0.00037 Al1 0.00607 0.00465 0.00490 0.00109 0.00000 0.00000 Si2 0.00296 0.00436 0.00331 0.00000 0.00000 0.00000 Al2 0.00296 0.00436 0.00331 0.00000 0.00000 0.00000 Si3 0.00444 0.00345 0.00446 0.00067 0.00000 0.00000 Si4 0.00370 0.00431 0.00459 -0.00076 0.00000 0.00000 Al5 0.00429 0.00522 0.00508 0.00051 0.00000 0.00000 Si5 0.00429 0.00522 0.00508 0.00051 0.00000 0.00000 O1 0.01095 0.00800 0.00702 -0.00152 0.00364 -0.00124 O2 0.00725 0.01030 0.00790 -0.00109 -0.00024 -0.00405 O3 0.00873 0.00958 0.00817 0.00126 -0.00186 -0.00244 O4 0.00518 0.01591 0.01550 -0.00227 0.00000 0.00000 O5 0.00962 0.01050 0.01691 0.00488 0.00000 0.00000 O6 0.01317 0.00565 0.01713 -0.00312 0.00000 0.00000 O-H1 3.25443 0.08626 0.33110 0.00000 0.00000 0.00000 O-H2 0.22189 0.10543 0.25164 0.00842 0.00000 0.00000