data_global _chemical_name_mineral 'Bobfergusonite' loop_ _publ_author_name 'Tait K T' 'Hawthorne F C' 'Cerny P' 'Galliski M A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 42 _journal_year 2004 _journal_page_first 705 _journal_page_last 716 _publ_section_title ; Bobfergusonite from the Nancy Pegmatite, San Luis Range, Argentina: Crystal-structure refinement and chemical composition ; _database_code_amcsd 0005932 _chemical_compound_source 'Nancy Pegmatite, San Luis Range, Argentina' _chemical_formula_sum 'Mn3.21 Ca.11 Fe2.16 Mg.58 Al.94 Na2 P6 O24' _cell_length_a 12.796 _cell_length_b 12.465 _cell_length_c 11.001 _cell_angle_alpha 90 _cell_angle_beta 97.39 _cell_angle_gamma 90 _cell_volume 1740.108 _exptl_crystal_density_diffrn 3.652 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+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 MnM1 0.13420 0.23941 -0.00222 1.00000 0.01269 MnM2 0.63042 0.23867 0.00089 0.89000 0.01315 CaM2 0.63042 0.23867 0.00089 0.11000 0.01315 Fe2+M3 0.29672 0.14728 0.72252 0.38000 0.01049 MnM3 0.29672 0.14728 0.72252 0.32000 0.01049 Fe3+M3 0.29672 0.14728 0.72252 0.24000 0.01049 MgM3 0.29672 0.14728 0.72252 0.06000 0.01049 Fe2+M4 0.79843 0.14656 0.72557 0.53000 0.01102 Fe3+M4 0.79843 0.14656 0.72557 0.25000 0.01102 MgM4 0.79843 0.14656 0.72557 0.22000 0.01102 Fe2+M5 0.46185 0.16300 0.28185 0.28000 0.01071 Fe3+M5 0.46185 0.16300 0.28185 0.42000 0.01071 MgM5 0.46185 0.16300 0.28185 0.30000 0.01071 AlM6 0.96010 0.16394 0.28144 0.94000 0.00840 Fe3+M6 0.96010 0.16394 0.28144 0.06000 0.00840 MnX1 0.24917 0.00113 -0.00326 1.00000 0.02130 NaX2 0.00000 0.00000 0.00000 0.92000 0.02540 NaX3 0.50000 0.00000 0.00000 0.88000 0.03060 NaX4 0.37130 0.01740 0.49650 0.57000 0.03520 NaX5 0.87620 0.01600 0.50243 0.53000 0.03590 P1 0.38358 0.21696 0.00290 1.00000 0.00802 P2 0.88391 0.21205 0.00852 1.00000 0.00757 P3 0.20062 0.11529 0.25736 1.00000 0.00783 P4 0.70687 0.11406 0.26218 1.00000 0.00805 P5 0.06085 0.09455 0.73786 1.00000 0.00796 P6 0.56023 0.10271 0.74000 1.00000 0.00857 O1 0.29738 0.21362 0.54446 1.00000 0.01170 O2 0.79913 0.20976 0.54512 1.00000 0.00970 O3 0.46853 0.22141 0.45476 1.00000 0.01000 O4 0.96558 0.21419 0.44520 1.00000 0.00890 O5 0.33192 0.37396 0.41874 1.00000 0.01290 O6 0.82928 0.36872 0.41534 1.00000 0.01350 O7 0.44212 0.35398 0.61396 1.00000 0.01210 O8 0.94709 0.34870 0.60403 1.00000 0.01370 O9 0.11059 0.17153 0.31505 1.00000 0.00920 O10 0.62192 0.17581 0.32160 1.00000 0.01120 O11 0.13403 0.15220 0.65739 1.00000 0.01310 O12 0.63820 0.15597 0.66157 1.00000 0.01310 O13 0.11172 0.40832 0.37427 1.00000 0.01290 O14 0.61316 0.41262 0.37201 1.00000 0.01270 O15 0.17331 0.39990 0.62261 1.00000 0.01120 O16 0.67093 0.39784 0.61741 1.00000 0.01110 O17 0.29979 0.18730 0.27910 1.00000 0.01140 O18 0.80896 0.18240 0.27782 1.00000 0.01010 O19 0.46212 0.17609 0.73756 1.00000 0.01060 O20 0.95903 0.16093 0.73393 1.00000 0.01250 O21 0.27858 0.50788 0.18067 1.00000 0.01680 O22 0.77610 0.50661 0.17456 1.00000 0.01570 O23 0.46455 0.48170 0.81566 1.00000 0.01200 O24 0.97240 0.49340 0.81578 1.00000 0.01580 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 MnM1 0.01020 0.01560 0.01180 0.00040 -0.00031 0.00211 MnM2 0.01130 0.01490 0.01240 0.00150 -0.00193 -0.00105 CaM2 0.01130 0.01490 0.01240 0.00150 -0.00193 -0.00105 Fe2+M3 0.01020 0.00990 0.01080 -0.00120 -0.00093 0.00094 MnM3 0.01020 0.00990 0.01080 -0.00120 -0.00093 0.00094 Fe3+M3 0.01020 0.00990 0.01080 -0.00120 -0.00093 0.00094 MgM3 0.01020 0.00990 0.01080 -0.00120 -0.00093 0.00094 Fe2+M4 0.01060 0.01010 0.01200 0.00010 -0.00030 0.00060 Fe3+M4 0.01060 0.01010 0.01200 0.00010 -0.00030 0.00060 MgM4 0.01060 0.01010 0.01200 0.00010 -0.00030 0.00060 Fe2+M5 0.01020 0.01260 0.00900 0.00100 0.00020 -0.00200 Fe3+M5 0.01020 0.01260 0.00900 0.00100 0.00020 -0.00200 MgM5 0.01020 0.01260 0.00900 0.00100 0.00020 -0.00200 AlM6 0.00780 0.00920 0.00810 0.00040 0.00090 -0.00060 Fe3+M6 0.00780 0.00920 0.00810 0.00040 0.00090 -0.00060 MnX1 0.03540 0.00972 0.02280 -0.00170 0.01923 -0.00134 NaX2 0.03290 0.01370 0.03400 0.00160 0.02110 0.00280 NaX3 0.03800 0.01430 0.04620 0.00210 0.03040 -0.00010 NaX4 0.06000 0.02950 0.01990 0.00080 0.01220 -0.00150 NaX5 0.06000 0.02960 0.02110 0.00480 0.01540 -0.00010 P1 0.00780 0.00860 0.00780 -0.00020 0.00150 -0.00010 P2 0.00740 0.00810 0.00750 0.00020 0.00170 0.00040 P3 0.00750 0.00800 0.00810 0.00020 0.00140 -0.00010 P4 0.00770 0.00750 0.00920 0.00060 0.00210 0.00010 P5 0.00700 0.00880 0.00810 0.00010 0.00120 0.00040 P6 0.00790 0.00820 0.00980 -0.00070 0.00190 0.00020 O1 0.01200 0.01270 0.01080 -0.00230 0.00320 0.00000 O2 0.00670 0.01290 0.00990 -0.00210 0.00260 -0.00020 O3 0.01020 0.01040 0.01010 0.00170 0.00460 -0.00100 O4 0.00710 0.01200 0.00770 0.00220 0.00130 -0.00040 O5 0.01660 0.01080 0.01170 0.00330 0.00280 0.00150 O6 0.01620 0.01210 0.01250 0.00890 0.00340 0.00080 O7 0.01680 0.01110 0.00870 -0.00430 0.00270 -0.00130 O8 0.01940 0.01230 0.00920 -0.00720 0.00100 -0.00160 O9 0.00840 0.00880 0.01090 0.00060 0.00350 -0.00100 O10 0.01230 0.00940 0.01220 0.00100 0.00300 -0.00060 O11 0.01060 0.01220 0.01810 0.00230 0.00830 0.00450 O12 0.01330 0.01060 0.01680 0.00040 0.00730 0.00120 O13 0.01360 0.01310 0.01120 -0.00010 -0.00160 -0.00130 O14 0.01380 0.01380 0.00920 -0.00040 -0.00330 -0.00130 O15 0.01250 0.01230 0.00880 0.00060 0.00150 0.00220 O16 0.01320 0.01190 0.00780 -0.00060 0.00010 0.00120 O17 0.00860 0.01490 0.01020 -0.00250 -0.00040 -0.00180 O18 0.00980 0.01060 0.00990 -0.00120 0.00160 -0.00050 O19 0.00880 0.01160 0.01180 0.00120 0.00220 0.00050 O20 0.01060 0.01310 0.01400 0.00220 0.00170 0.00110 O21 0.01760 0.01100 0.02210 -0.00580 0.00410 -0.00650 O22 0.01680 0.01020 0.02090 -0.00300 0.00570 -0.00260 O23 0.01590 0.00930 0.01050 0.00240 -0.00010 -0.00110 O24 0.01650 0.01090 0.02000 0.00450 0.00230 0.00340