data_global _chemical_name_mineral 'Mellite' loop_ _publ_author_name 'Robl C' 'Kuhs W F' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 92 _journal_year 1991 _journal_page_first 101 _journal_page_last 109 _publ_section_title ; A neutron diffraction study on hydrogen bonding in the mineral mellite (Al2[C6(COO)6]*16H2O) at 15 K Sample: T = 15 K ; _database_code_amcsd 0013713 _chemical_compound_source 'Tatabanya, Hungary' _chemical_formula_sum 'Al C6 O14 H16' _cell_length_a 15.553 _cell_length_b 15.553 _cell_length_c 23.110 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5590.213 _exptl_crystal_density_diffrn 1.612 _symmetry_space_group_name_H-M 'I 41/a c d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,1/4-x,3/4+z' '3/4+y,3/4-x,1/4+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al 0.33164 0.50000 0.25000 C1 0.43663 0.18663 0.37500 C2 0.46949 0.21710 0.42767 C3 0.44078 0.17582 0.48392 C4 0.36800 0.11800 0.37500 O1 0.49829 0.14651 0.51657 O2 0.36139 0.17144 0.49361 O3 0.39024 0.04421 0.39113 Ow1 0.45281 0.50000 0.25000 Ow2 0.33309 0.61346 0.22181 Ow3 0.32959 0.54165 0.32600 Ow4 0.20829 0.50000 0.25000 Ow5 0.27570 0.79943 0.34470 H1 0.49183 0.54919 0.24417 H2 0.36115 0.66293 0.24199 H3 0.29190 0.63948 0.19414 H4 0.28093 0.57589 0.34200 H5 0.37829 0.53853 0.35337 H6 0.16989 0.45036 0.24910 H7 0.32578 0.78559 0.32024 H8 0.24795 0.74404 0.35346 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 Al 0.00293 0.00417 0.00359 0.00000 0.00000 -0.00101 C1 0.00430 0.00430 0.00441 -0.00060 -0.00022 0.00022 C2 0.00492 0.00568 0.00381 -0.00062 0.00008 0.00049 C3 0.00508 0.00563 0.00491 -0.00037 0.00012 0.00089 C4 0.00486 0.00486 0.00549 0.00009 -0.00060 0.00060 O1 0.00579 0.01008 0.00561 0.00172 -0.00007 0.00240 O2 0.00452 0.00733 0.00881 -0.00019 0.00119 0.00126 O3 0.00572 0.00551 0.00991 -0.00112 -0.00076 0.00130 Ow1 0.00489 0.00691 0.00902 0.00000 0.00000 -0.00039 Ow2 0.00867 0.00495 0.00862 -0.00054 -0.00191 0.00074 Ow3 0.00773 0.00912 0.00547 0.00214 -0.00106 -0.00167 Ow4 0.00456 0.00602 0.00904 0.00000 0.00000 -0.00045 Ow5 0.00878 0.00674 0.00839 0.00016 0.00096 -0.00100 H1 0.01702 0.01599 0.02988 -0.00137 0.00049 0.00298 H2 0.02100 0.01455 0.01999 -0.00209 -0.00548 -0.00109 H3 0.02147 0.01950 0.02076 -0.00025 -0.00650 0.00247 H4 0.01643 0.02014 0.01826 0.00417 0.00123 -0.00183 H5 0.01448 0.02540 0.01759 0.00329 -0.00476 -0.00209 H6 0.01707 0.01676 0.03140 -0.00294 -0.00069 -0.00111 H7 0.01890 0.02063 0.02225 0.00050 0.00646 -0.00195 H8 0.02240 0.01735 0.02398 -0.00473 0.00384 0.00098