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 1542 mono ; _database_code_amcsd 0000763 _chemical_compound_source 'Passo di Mello, Bergell Alps, Switzerland' _chemical_formula_sum 'Mg1.8 Fe.136 Al3.843 Si4.838 O18.86 H.86' _cell_length_a 17.044 _cell_length_b 9.716 _cell_length_c 9.334 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1545.706 _exptl_crystal_density_diffrn 2.550 _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 0.33742 0.00000 0.25000 0.90000 Fe1 0.33742 0.00000 0.25000 0.06800 Al1 0.25000 0.25000 0.25006 0.96200 Si2 0.00000 0.50000 0.25000 0.87600 Al2 0.00000 0.50000 0.25000 0.09700 Si3 0.19252 0.07803 0.00000 0.96300 Si4 0.13516 -0.23731 0.00000 0.97000 Al5 0.05083 0.30791 0.00000 0.91100 Si5 0.05083 0.30791 0.00000 0.04800 O1 0.24722 -0.10301 0.35881 1.00000 O2 0.06220 -0.41620 0.34910 1.00000 O3 -0.17326 -0.31006 0.35854 1.00000 O4 0.04321 -0.24815 0.00000 1.00000 O5 0.12231 0.18464 0.00000 1.00000 O6 0.16468 -0.07957 0.00000 1.00000 O-H1 0.00000 0.00000 0.25000 0.74000 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 0.00603 0.00579 0.00852 0.00000 0.00000 -0.00005 Fe1 0.00603 0.00579 0.00852 0.00000 0.00000 -0.00005 Al1 0.00648 0.00459 0.00459 0.00193 0.00000 0.00000 Si2 0.00412 0.00550 0.00335 0.00000 0.00000 0.00000 Al2 0.00412 0.00550 0.00335 0.00000 0.00000 0.00000 Si3 0.00456 0.00330 0.00450 0.00034 0.00000 0.00000 Si4 0.00368 0.00430 0.00437 -0.00042 0.00000 0.00000 Al5 0.00412 0.00407 0.00486 0.00067 0.00000 0.00000 Si5 0.00412 0.00407 0.00486 0.00067 0.00000 0.00000 O1 0.01148 0.00741 0.00777 -0.00134 0.00258 -0.00115 O2 0.00795 0.01110 0.00812 -0.00117 0.00032 -0.00262 O3 0.00986 0.00971 0.00790 0.00193 -0.00193 -0.00119 O4 0.00751 0.01430 0.01637 -0.00092 0.00000 0.00000 O5 0.01089 0.01143 0.01593 0.00394 0.00000 0.00000 O6 0.01339 0.00722 0.01832 -0.00227 0.00000 0.00000 O-H1 0.75056 0.12434 0.04855 0.00000 0.00000 0.00000 O-H2 0.01472 -0.00478 2.25100 0.01678 0.00000 0.00000