data_global _chemical_name_mineral 'Ellenbergerite' loop_ _publ_author_name 'Comodi P' 'Zanazzi P F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 5 _journal_year 1993 _journal_page_first 819 _journal_page_last 829 _publ_section_title ; Structural study of ellenbergerite. Part 1: Effects of high temperature Sample: I, T = 20 C ; _database_code_amcsd 0006484 _chemical_formula_sum 'Mg3.7 Al3 Ti.3 Si4 O19 H5' _cell_length_a 12.2471 _cell_length_b 12.2471 _cell_length_c 4.9287 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 640.220 _exptl_crystal_density_diffrn 3.147 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv MgM11 0.42730 0.33850 0.00000 1.00000 ? AlM12 0.35030 0.42090 0.49570 1.00000 ? MgM2 0.00000 0.00000 0.20440 0.70000 ? TiM2 0.00000 0.00000 0.20440 0.30000 ? SiT1 0.66667 0.33333 0.78340 1.00000 ? SiT2 0.30710 0.14840 0.47890 1.00000 ? O1 0.27970 0.34330 0.17140 1.00000 ? O2 0.38540 0.17710 0.19110 1.00000 ? O3 0.35580 0.28340 0.63140 1.00000 ? O4 0.15310 0.07240 0.43370 0.66667 ? O-H4 0.15310 0.07240 0.43370 0.33333 ? O5 0.47420 0.52190 0.81100 1.00000 ? O6 0.38920 0.58070 0.38580 1.00000 ? O7 0.33333 0.66667 0.95120 1.00000 ? H1 0.44900 0.55400 0.93000 1.00000 0.04000 H2 0.33333 0.66667 0.77900 1.00000 0.00500 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 MgM11 0.00640 0.00840 0.00760 0.00380 -0.00020 -0.00060 AlM12 0.00850 0.00570 0.00720 0.00410 -0.00030 0.00090 MgM2 0.00680 0.00680 0.03620 0.00340 0.00000 0.00000 TiM2 0.00680 0.00680 0.03620 0.00340 0.00000 0.00000 SiT1 0.00490 0.00490 0.00780 0.00240 0.00000 0.00000 SiT2 0.01140 0.00650 0.00630 0.00530 -0.00050 -0.00020 O1 0.00670 0.01110 0.00700 0.00420 -0.00170 -0.00120 O2 0.01280 0.01030 0.00730 0.00680 0.00270 0.00100 O3 0.01150 0.00700 0.00790 0.00510 -0.00260 -0.00100 O4 0.01150 0.01450 0.01550 0.00680 -0.00430 -0.00300 O-H4 0.01150 0.01450 0.01550 0.00680 -0.00430 -0.00300 O5 0.00870 0.00930 0.01040 0.00490 0.00350 -0.00010 O6 0.00810 0.00930 0.01880 0.00610 -0.00200 0.00200 O7 0.03740 0.03740 0.00600 0.01870 0.00000 0.00000