data_global _chemical_name_mineral 'Robertsite' loop_ _publ_author_name 'Andrade M B' 'Morrison S M' 'Di Domizio A J' 'Feinglos M N' 'Downs R T' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 68 _journal_year 2012 _journal_page_first i74 _journal_page_last i75 _publ_section_title ; Robertsite, Ca2MnIII3O2(PO4)*3H2O ; _database_code_amcsd 0019365 _chemical_compound_source 'Tip Top mine, Custer County, South Dakota, USA' _chemical_formula_sum 'Ca2 Mn3 P3 O17 H6' _cell_length_a 17.3400 _cell_length_b 19.4464 _cell_length_c 11.2787 _cell_angle_alpha 90 _cell_angle_beta 96.634 _cell_angle_gamma 90 _cell_volume 3777.719 _exptl_crystal_density_diffrn 3.249 _symmetry_space_group_name_H-M 'A 1 a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+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 _atom_site_U_iso_or_equiv Ca1 0.58062 0.03854 0.82279 0.01370 Ca2 0.58141 0.17089 0.36808 0.01240 Ca3 0.57448 0.37140 0.83846 0.01790 Ca4 0.41585 0.29044 0.23054 0.01190 Ca5 0.41628 0.49350 0.68142 0.01650 Ca6 0.41167 0.15870 0.70426 0.02270 Mn1 0.25209 0.46201 0.50350 0.00860 Mn2 0.24576 0.20322 0.29198 0.00830 Mn3 0.24562 0.22294 0.79390 0.00849 Mn4 0.24453 0.04194 0.27166 0.00814 Mn5 0.24564 0.05107 0.76962 0.00691 Mn6 0.25012 0.37523 0.27271 0.00717 Mn7 0.25291 0.38379 0.77123 0.00791 Mn8 0.25065 0.29440 0.03965 0.00950 Mn9 0.23926 0.12877 0.53689 0.00810 P1 0.10655 0.28822 0.18234 0.00970 P2 0.10885 0.46008 0.64796 0.00810 P3 0.10188 0.14070 0.68711 0.00760 P4 0.39169 0.46640 0.35583 0.00810 P5 0.38516 0.12096 0.39767 0.00900 P6 0.39221 0.30491 0.89494 0.01080 P7 0.20597 0.45712 0.01054 0.00890 P8 0.28687 0.12488 0.04287 0.01260 P9 0.28811 0.29252 0.54105 0.01270 O1 0.02100 0.28750 0.16900 0.01780 O2 0.13790 0.22310 0.25430 0.01350 O3 0.13940 0.35270 0.25420 0.01350 O4 0.13810 0.28620 0.06000 0.01320 O5 0.02370 0.45600 0.63020 0.01520 O6 0.13640 0.52630 0.71640 0.01310 O7 0.14260 0.39720 0.71960 0.01100 O8 0.14110 0.45940 0.52480 0.01350 O9 0.01550 0.14370 0.68140 0.01480 O10 0.13700 0.20450 0.75960 0.01340 O11 0.13390 0.07420 0.75280 0.01160 O12 0.12770 0.14210 0.56010 0.01120 O13 0.47880 0.47020 0.36300 0.01450 O14 0.36140 0.39890 0.29230 0.00900 O15 0.35400 0.52960 0.28560 0.01110 O16 0.36430 0.46660 0.48120 0.01240 O17 0.47240 0.11980 0.41710 0.01680 O18 0.35510 0.18680 0.32750 0.00820 O19 0.35410 0.05750 0.32260 0.00880 O20 0.35020 0.11980 0.51910 0.01240 O21 0.47940 0.30560 0.90250 0.01900 O22 0.35720 0.24020 0.82530 0.01140 O23 0.35930 0.36920 0.82560 0.01170 O24 0.36420 0.30470 0.02160 0.01570 O25 0.12160 0.43940 0.97740 0.01710 O26 0.24910 0.39980 0.08590 0.01290 O27 0.22200 0.52420 0.07960 0.01340 O28 0.24860 0.46280 0.89600 0.01520 O29 0.37360 0.11220 0.07150 0.02100 O30 0.24700 0.06910 0.96040 0.01410 O31 0.26250 0.19320 0.98040 0.02150 O32 0.24600 0.12430 0.15670 0.01680 O33 0.37510 0.27960 0.56840 0.02420 O34 0.26560 0.35560 0.46310 0.01670 O35 0.24520 0.23150 0.47460 0.01590 O36 0.24960 0.30180 0.65580 0.01560 O37 0.21280 0.11830 0.37160 0.01550 O38 0.27050 0.14110 0.70830 0.00940 O39 0.27670 0.28550 0.21210 0.00850 O40 0.22100 0.30760 0.87490 0.01230 O41 0.22170 0.46220 0.33100 0.01050 O42 0.27900 0.46440 0.66810 0.01440 Wat1 0.49650 0.27070 0.41390 0.01880 Wat2 0.48170 0.38120 0.65880 0.02430 Wat3 0.49780 0.06220 0.64780 0.01630 Wat4 0.49160 0.19350 0.18170 0.01750 Wat5 0.50660 0.47160 0.87400 0.01610 Wat6 0.48810 0.12230 0.89020 0.02320 Wat7 0.42180 0.45310 0.05580 0.02090 Wat8 0.57610 0.38070 0.48940 0.03240 Wat9 0.58190 0.21150 0.01220 0.03580 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 Ca1 0.00910 0.01670 0.01480 -0.00310 -0.00100 0.00050 Ca2 0.00950 0.01460 0.01290 0.00000 0.00010 -0.00050 Ca3 0.00980 0.01960 0.02360 0.00370 -0.00090 -0.00840 Ca4 0.00880 0.01190 0.01450 0.00110 -0.00080 -0.00080 Ca5 0.00860 0.02540 0.01550 -0.00270 0.00130 -0.00900 Ca6 0.00700 0.03600 0.02460 -0.00140 0.00000 -0.02010 Mn1 0.00780 0.01030 0.00730 -0.00070 -0.00090 -0.00020 Mn2 0.00770 0.00540 0.01130 -0.00020 -0.00120 0.00060 Mn3 0.00760 0.00580 0.01160 0.00150 -0.00100 -0.00190 Mn4 0.00790 0.00770 0.00840 -0.00010 -0.00030 0.00040 Mn5 0.00750 0.00580 0.00750 0.00070 0.00100 0.00000 Mn6 0.00650 0.00600 0.00870 0.00080 -0.00020 -0.00040 Mn7 0.00840 0.00660 0.00840 0.00050 -0.00050 -0.00130 Mn8 0.00980 0.00820 0.00920 0.00210 -0.00380 -0.00290 Mn9 0.00750 0.00770 0.00900 -0.00060 -0.00020 0.00160 P1 0.00810 0.00720 0.01310 -0.00060 -0.00240 0.00200 P2 0.00690 0.00960 0.00730 -0.00180 -0.00110 0.00060 P3 0.00610 0.00580 0.01070 0.00070 0.00030 -0.00060 P4 0.00670 0.00860 0.00860 0.00090 -0.00070 -0.00090 P5 0.00860 0.00600 0.01200 -0.00020 -0.00010 0.00070 P6 0.00930 0.01030 0.01220 0.00230 -0.00150 -0.00470 P7 0.01050 0.00810 0.00810 -0.00080 0.00120 -0.00080 P8 0.01080 0.01560 0.01120 -0.00010 -0.00040 -0.00380 P9 0.00980 0.01520 0.01250 -0.00120 -0.00050 0.00200 O1 0.01000 0.01400 0.02800 0.00190 -0.00280 0.00320 O2 0.01300 0.00600 0.02100 0.00050 -0.00040 0.00250 O3 0.01200 0.00600 0.02200 -0.00230 0.00020 -0.00190 O4 0.00900 0.01600 0.01400 -0.00210 -0.00330 0.00220 O5 0.01000 0.01700 0.01900 0.00080 0.00360 -0.00070 O6 0.01300 0.00900 0.01600 0.00030 -0.00280 0.00070 O7 0.01200 0.00860 0.01200 -0.00490 -0.00130 0.00030 O8 0.00900 0.01800 0.01200 -0.00450 -0.00410 -0.00300 O9 0.00900 0.01400 0.02100 -0.00130 -0.00100 -0.00090 O10 0.01000 0.01200 0.01800 0.00220 0.00260 -0.00270 O11 0.01300 0.00800 0.01500 0.00110 0.00400 0.00200 O12 0.00700 0.01500 0.01150 -0.00030 -0.00040 0.00480 O13 0.00600 0.01600 0.02200 -0.00220 0.00150 -0.00110 O14 0.00400 0.01100 0.01180 0.00090 -0.00150 -0.00520 O15 0.00800 0.01100 0.01400 0.00060 -0.00250 0.00370 O16 0.01300 0.01060 0.01250 0.00060 -0.00180 0.00000 O17 0.00600 0.02200 0.02200 0.00270 0.00000 0.00580 O18 0.00600 0.00790 0.01110 -0.00010 0.00100 0.00260 O19 0.00800 0.00770 0.01090 -0.00050 0.00060 -0.00320 O20 0.01400 0.01400 0.00960 -0.00390 0.00270 0.00040 O21 0.00700 0.01800 0.03100 0.00030 -0.00040 -0.00540 O22 0.00900 0.01000 0.01500 -0.00060 -0.00160 -0.00780 O23 0.01000 0.01200 0.01310 0.00440 0.00000 0.00060 O24 0.02000 0.01800 0.00880 0.00330 -0.00330 -0.00600 O25 0.01600 0.01500 0.02100 -0.00100 0.00300 -0.00090 O26 0.01900 0.01100 0.00780 0.00090 -0.00380 -0.00150 O27 0.01800 0.00900 0.01200 -0.00710 -0.00140 -0.00160 O28 0.01900 0.01600 0.01100 -0.00200 0.00750 -0.00130 O29 0.00800 0.02600 0.02700 0.00650 -0.00700 -0.00900 O30 0.01400 0.01400 0.01400 -0.00240 0.00030 -0.00570 O31 0.02600 0.01600 0.02300 -0.00090 0.00200 0.00110 O32 0.01400 0.02300 0.01400 0.00510 -0.00090 -0.00580 O33 0.01000 0.03400 0.02700 0.00300 -0.00500 -0.00400 O34 0.02700 0.01200 0.01150 -0.00680 0.00140 0.00290 O35 0.01400 0.01200 0.02100 -0.00470 0.00070 0.00150 O36 0.01100 0.01800 0.01700 0.00040 0.00240 0.00480 O37 0.01300 0.01800 0.01400 -0.00480 -0.00290 0.00450 O38 0.00700 0.01050 0.01150 -0.00170 0.00190 -0.00340 O39 0.00900 0.00480 0.01120 -0.00140 -0.00120 -0.00040 O40 0.01200 0.01000 0.01340 0.00450 -0.00190 -0.00730 O41 0.01100 0.01190 0.00900 -0.00100 0.00090 0.00320 O42 0.00800 0.02700 0.00750 -0.00110 -0.00230 -0.00290 Wat1 0.02700 0.01400 0.01400 0.00400 -0.00400 -0.00360 Wat2 0.02700 0.01900 0.02500 0.00200 -0.00400 -0.00630 Wat3 0.01800 0.01700 0.01200 -0.00100 -0.00340 -0.00090 Wat4 0.02200 0.01500 0.01400 0.00300 -0.00150 -0.00370 Wat5 0.01900 0.01400 0.01600 0.00100 0.00550 -0.00380 Wat6 0.03200 0.02100 0.01700 0.00100 0.00400 -0.00490 Wat7 0.02600 0.01400 0.02400 -0.00500 0.00800 -0.00630 Wat8 0.03800 0.02800 0.03000 -0.01100 0.00400 -0.00800 Wat9 0.04800 0.02600 0.03600 -0.01800 0.01400 -0.01000