data_global _chemical_name_mineral 'Trattnerite' loop_ _publ_author_name 'Postl W' 'Walter F' 'Ettinger K' 'Hauzenberger C' 'Bojar H P' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 375 _journal_page_last 380 _publ_section_title ; Trattnerite, (Fe,Mg)2(Mg,Fe)3[Si12O30], a new mineral of the milarite group: mineral data and crystal structure Sample: tr1 Note: X-coordinate of A site adjusted to match reported bond lengths and Figure 3 ; _database_code_amcsd 0007066 _chemical_formula_sum 'K.05 (Fe2.44 Mg2.56) Si12 O30' _cell_length_a 10.050 _cell_length_b 10.050 _cell_length_c 14.338 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1254.155 _exptl_crystal_density_diffrn 2.694 _symmetry_space_group_name_H-M 'P 6/m c c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,-z' 'x-y,x,z' '-y,-x,1/2+z' 'y,x,1/2-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,-z' '-x,-y,z' 'x,x-y,1/2+z' '-x,-x+y,1/2-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,-z' 'y,-x+y,z' '-x+y,y,1/2+z' 'x-y,-y,1/2-z' '-x,-y,-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 KC 0.00000 0.00000 0.25000 0.05000 0.02000 FeA 0.33333 0.66667 0.25000 0.65000 ? MgA 0.33333 0.66667 0.25000 0.35000 ? Mg2 0.50000 0.50000 0.25000 0.62000 ? Fe2 0.50000 0.50000 0.25000 0.38000 ? Si1 0.11840 0.35540 0.10850 1.00000 ? O1 0.13450 0.40190 0.00000 1.00000 ? O2 0.22770 0.28480 0.13180 1.00000 ? O3 0.15880 0.50040 0.17390 1.00000 ? 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 FeA 0.00790 0.00790 0.00710 0.00400 0.00000 0.00000 MgA 0.00790 0.00790 0.00710 0.00400 0.00000 0.00000 Mg2 0.01850 0.01850 0.01020 0.01530 0.00000 0.00000 Fe2 0.01850 0.01850 0.01020 0.01530 0.00000 0.00000 Si1 0.00920 0.01050 0.00820 0.00500 -0.00020 -0.00080 O1 0.02100 0.01800 0.01200 0.00800 0.00000 0.00000 O2 0.01700 0.02100 0.02200 0.01400 0.00100 0.00100 O3 0.01400 0.01400 0.01300 0.00720 -0.00110 -0.00340