data_global _chemical_name_mineral 'Magnesiotaaffeite-2N'2S' loop_ _publ_author_name 'Yang Z' 'Ding K' 'De Fourestier J' 'Mao Q' 'Li H' _journal_name_full 'The Canadian Mineralogist' _journal_volume 50 _journal_year 2012 _journal_page_first 21 _journal_page_last 29 _publ_section_title ; Ferrotaaffeite-2N'2S, a new mineral species, and the crystal structure of Fe2+-rich magnesiotaaffeite-2N'2S from the Xianghualing tin-polymetallic ore field, Hunan Province, China ; _database_code_amcsd 0019041 _chemical_compound_source 'Xianghualing tin-polymetallic ore field, Hunan Province, China' _chemical_formula_sum 'Be Fe.885 Mg1.73 Sn.063 Zn.322 Al8 O16' _cell_length_a 5.6978 _cell_length_b 5.6978 _cell_length_c 18.373 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 516.565 _exptl_crystal_density_diffrn 3.863 _symmetry_space_group_name_H-M 'P 63 m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x-y,x,1/2+z' '-y,-x,z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x,-y,1/2+z' 'x,x-y,z' '-x+y,-x,z' 'y,x,1/2+z' 'y,-x+y,1/2+z' '-x+y,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 Be 0.33333 -0.33333 0.79400 1.00000 0.01400 FeM2 0.00000 0.00000 0.80080 0.59700 0.01540 MgM2 0.00000 0.00000 0.80080 0.40300 0.01540 MgT6 0.33333 -0.33333 0.53471 0.64900 0.00760 FeT6 0.33333 -0.33333 0.53471 0.28800 0.00760 SnT6 0.33333 -0.33333 0.53471 0.06300 0.00760 MgT7 0.00000 0.00000 0.59987 0.67800 0.00710 ZnT7 0.00000 0.00000 0.59987 0.32200 0.00710 AlM1 0.66740 0.83369 0.94034 1.00000 0.01060 AlT3 0.66667 0.33333 0.85070 1.00000 0.00840 AlM4 0.00150 0.50080 0.69539 1.00000 0.01000 AlM5 0.66667 0.33333 0.56890 1.00000 0.01020 O1 0.00000 0.00000 0.99160 1.00000 0.01360 O2 0.03960 0.51980 0.00230 1.00000 0.01360 O3 0.33333 -0.33333 0.88640 1.00000 0.01360 O4 0.83740 0.67480 0.88300 1.00000 0.01130 O5 -0.33333 -0.66667 0.75400 1.00000 0.00580 O6 0.62740 0.81370 0.75410 1.00000 0.01070 O7 0.33333 0.66667 0.63960 1.00000 0.01200 O8 0.81620 0.63240 0.63610 1.00000 0.01070 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 Be 0.01400 0.01400 0.01200 0.00700 0.00000 0.00000 FeM2 0.01500 0.01500 0.01640 0.00750 0.00000 0.00000 MgM2 0.01500 0.01500 0.01640 0.00750 0.00000 0.00000 MgT6 0.00830 0.00830 0.00600 0.00420 0.00000 0.00000 FeT6 0.00830 0.00830 0.00600 0.00420 0.00000 0.00000 SnT6 0.00830 0.00830 0.00600 0.00420 0.00000 0.00000 MgT7 0.00800 0.00800 0.00520 0.00400 0.00000 0.00000 ZnT7 0.00800 0.00800 0.00520 0.00400 0.00000 0.00000 AlM1 0.00950 0.01050 0.01140 0.00470 0.00050 0.00030 AlT3 0.01030 0.01030 0.00480 0.00510 0.00000 0.00000 AlM4 0.00940 0.00970 0.01100 0.00470 0.00070 0.00030 AlM5 0.00970 0.00970 0.01100 0.00480 0.00000 0.00000 O1 0.01000 0.01000 0.02100 0.00500 0.00000 0.00000 O2 0.01800 0.01110 0.01400 0.00920 -0.00420 -0.00210 O3 0.02000 0.02000 0.00000 0.01020 0.00000 0.00000 O4 0.01390 0.01400 0.00610 0.00700 -0.00080 -0.00160 O5 0.00600 0.00600 0.00500 0.00320 0.00000 0.00000 O6 0.01300 0.00980 0.01060 0.00640 0.00190 0.00100 O7 0.01400 0.01400 0.00900 0.00680 0.00000 0.00000 O8 0.01250 0.01700 0.00420 0.00850 0.00010 0.00020