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 1018 ; _database_code_amcsd 0000767 _chemical_compound_source 'Vallun Trubinasca, Bergell Alps, Switzerland' _chemical_formula_sum 'Mg1.252 Fe1.252 Al3.836 Si4.83 O18.58 H.58' _cell_length_a 17.114 _cell_length_b 9.761 _cell_length_c 9.333 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1559.075 _exptl_crystal_density_diffrn 2.715 _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 0.33734 0.00000 0.25000 0.62600 Fe1 0.33734 0.00000 0.25000 0.62600 Al1 0.25000 0.25000 0.25011 0.97000 Si2 0.00000 0.50000 0.25000 0.88400 Al2 0.00000 0.50000 0.25000 0.09800 Si3 0.19170 0.07839 0.00000 0.96600 Si4 0.13508 -0.23636 0.00000 0.96000 Al4 0.05046 0.30777 0.00000 0.89900 Si5 0.05046 0.30777 0.00000 0.04700 O1 0.24623 -0.10370 0.35868 1.00000 O2 0.06172 -0.41580 0.34874 1.00000 O3 -0.17323 -0.30846 0.35841 1.00000 O4 0.04332 -0.24703 0.00000 1.00000 O5 0.12135 0.18391 0.00000 1.00000 O6 0.16390 -0.07889 0.00000 1.00000 O-H1 0.00000 0.00000 0.25000 0.42000 O-H2 0.00000 0.00000 0.00000 0.16000 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 0.00549 0.00603 0.00825 0.00000 0.00000 -0.00005 Fe1 0.00549 0.00603 0.00825 0.00000 0.00000 -0.00005 Al1 0.00712 0.00599 0.00485 0.00135 0.00000 0.00000 Si2 0.00445 0.00685 0.00415 0.00000 0.00000 0.00000 Al2 0.00445 0.00685 0.00415 0.00000 0.00000 0.00000 Si3 0.00445 0.00410 0.00459 0.00025 0.00000 0.00000 Si4 0.00415 0.00449 0.00424 -0.00068 0.00000 0.00000 Al4 0.00356 0.00478 0.00428 0.00051 0.00000 0.00000 Si5 0.00356 0.00478 0.00428 0.00051 0.00000 0.00000 O1 0.01232 0.00825 0.00777 -0.00068 0.00299 -0.00088 O2 0.00875 0.01154 0.00812 -0.00102 0.00049 -0.00346 O3 0.00994 0.01067 0.00755 0.00110 -0.00202 -0.00212 O4 0.00653 0.01762 0.01695 -0.00152 0.00000 0.00000 O5 0.01291 0.01269 0.01655 0.00652 0.00000 0.00000 O6 0.01513 0.00656 0.01756 -0.00364 0.00000 0.00000 O-H1 0.08754 0.07723 0.03618 0.00000 0.00000 0.00000 O-H2 0.00148 0.01255 0.04854 -0.00423 0.00000 0.00000