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 552 ; _database_code_amcsd 0000769 _chemical_compound_source 'contact of Bergell granite, Switzerland' _chemical_formula_sum 'Mg1.176 Fe.772 Al3.856 Si4.878 O18.72 H.72' _cell_length_a 17.140 _cell_length_b 9.769 _cell_length_c 9.321 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1560.714 _exptl_crystal_density_diffrn 2.609 _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 0.33733 0.00000 0.25000 0.58800 Fe1 0.33733 0.00000 0.25000 0.38600 Al1 0.25000 0.25000 0.25006 0.97800 Si2 0.00000 0.50000 0.25000 0.88000 Al2 0.00000 0.50000 0.25000 0.09800 Si3 0.19135 0.07844 0.00000 0.98300 Si4 0.13502 -0.23589 0.00000 0.96900 Al5 0.05032 0.30749 0.00000 0.90100 Si5 0.05032 0.30749 0.00000 0.04700 O1 0.24563 -0.10374 0.35836 1.00000 O2 0.06144 -0.41538 0.34922 1.00000 O3 -0.17322 -0.30721 0.35803 1.00000 O4 0.04348 -0.24780 0.00000 1.00000 O5 0.12130 0.18419 0.00000 1.00000 O6 0.16362 -0.07814 0.00000 1.00000 O-H1 0.00000 0.00000 0.25000 0.60000 O-H2 0.00000 0.00000 0.00000 0.12000 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 0.00417 0.00614 0.00929 0.00000 0.00000 -0.00014 Fe1 0.00417 0.00614 0.00929 0.00000 0.00000 -0.00014 Al1 0.00655 0.00687 0.00629 0.00110 0.00000 0.00000 Si2 0.00387 0.00609 0.00480 0.00000 0.00000 0.00000 Al2 0.00387 0.00609 0.00480 0.00000 0.00000 0.00000 Si3 0.00432 0.00493 0.00616 0.00042 0.00000 0.00000 Si4 0.00342 0.00590 0.00546 -0.00076 0.00000 0.00000 Al5 0.00238 0.00566 0.00555 0.00059 0.00000 0.00000 Si5 0.00238 0.00566 0.00555 0.00059 0.00000 0.00000 O1 0.01101 0.00923 0.00907 -0.00051 0.00283 -0.00023 O2 0.00804 0.01160 0.00982 -0.00127 0.00105 -0.00397 O3 0.00878 0.01102 0.00933 0.00161 -0.00138 -0.00166 O4 0.00536 0.01852 0.01963 -0.00195 0.00000 0.00000 O5 0.01176 0.01252 0.01800 0.00475 0.00000 0.00000 O6 0.01250 0.00846 0.01734 -0.00144 0.00000 0.00000 O-H1 0.26789 0.12087 0.08363 0.00000 0.00000 0.00000 O-H2 0.02977 0.00483 0.03961 0.00000 0.00000 0.00000