data_global _chemical_name_mineral 'Pararobertsite' loop_ _publ_author_name 'Kampf A R' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 1302 _journal_page_last 1306 _publ_section_title ; The crystal structure of pararobertsite and its relationship to mitridatite ; _database_code_amcsd 0002513 _chemical_compound_source 'Tip Top pegmatite, Custer County, South Dakota, USA' _chemical_formula_sum 'Mn3 Ca2 P3 O17 H6' _cell_length_a 8.814 _cell_length_b 13.233 _cell_length_c 11.056 _cell_angle_alpha 90 _cell_angle_beta 101.184 _cell_angle_gamma 90 _cell_volume 1265.035 _exptl_crystal_density_diffrn 3.234 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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_U_iso_or_equiv Mn1 0.00000 0.00000 0.00000 ? Mn2 0.00000 0.00000 0.50000 ? Mn3 0.01300 0.13110 0.23800 ? Mn4 0.01400 0.23190 0.49320 ? Ca1 0.33840 0.37070 0.57250 ? Ca2 0.66740 0.12320 0.35950 ? P1 0.29680 0.11040 0.44570 ? P2 0.08450 0.11890 0.77570 ? P3 0.72810 0.14070 0.02920 ? O1 0.46960 0.11120 0.46600 ? O2 0.23610 0.20380 0.50650 ? O3 0.23440 0.01250 0.49850 ? O4 0.22800 0.11350 0.30390 ? O5 0.25580 0.11800 0.82830 ? O6 0.00890 0.21620 0.81030 ? O7 0.03490 0.10830 0.63540 ? O8 0.00210 0.03020 0.82930 ? O9 0.55740 0.14290 0.00030 ? O10 0.79490 0.23590 0.97540 ? O11 0.79120 0.13990 0.17090 ? O12 0.78660 0.04290 0.97290 ? O13 0.95320 0.11110 0.39520 ? O14 0.06780 0.14900 0.07970 ? O15 0.51750 0.01240 0.21430 ? O16 0.47830 0.23720 0.23830 ? O17 0.67020 0.38430 0.19640 ? H1 0.43110 0.97910 0.24060 0.00050 H2 0.60350 0.93670 0.19290 0.00050 H3 0.54460 0.27190 0.24630 0.00050 H4 0.41500 0.26800 0.24820 0.00050 H5 0.71460 0.33090 0.18850 0.00050 H6 0.62750 0.43300 0.12040 0.00050 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 Mn1 0.00740 0.01120 0.00550 -0.00280 0.00190 0.00120 Mn2 0.01080 0.00620 0.00490 0.00130 0.00280 0.00030 Mn3 0.00860 0.00810 0.00540 0.00030 0.00160 0.00120 Mn4 0.00690 0.00820 0.00540 -0.00130 0.00080 -0.00070 Ca1 0.00840 0.01370 0.02140 -0.00030 0.00310 -0.00080 Ca2 0.01060 0.01300 0.01230 -0.00150 0.00020 0.00000 P1 0.01030 0.00710 0.00770 -0.00090 0.00240 0.00150 P2 0.01120 0.00850 0.01000 -0.00020 0.00230 -0.00150 P3 0.00630 0.00900 0.00670 -0.00100 0.00180 -0.00070 O1 0.01280 0.01830 0.00920 0.00050 0.00070 0.00350 O2 0.00620 0.01010 0.00790 0.00220 0.00150 -0.00170 O3 0.01500 0.00410 0.01410 -0.00380 0.00410 0.00060 O4 0.01090 0.01730 0.00580 -0.00120 0.00000 0.00220 O5 0.01040 0.01430 0.02400 0.00100 0.00300 -0.00180 O6 0.01360 0.01140 0.01300 0.00380 0.00770 0.00040 O7 0.01460 0.01180 0.00740 -0.00250 0.00270 0.00120 O8 0.01240 0.00700 0.01240 0.00020 0.00310 0.00160 O9 0.00910 0.01960 0.01060 -0.00410 0.00430 -0.00080 O10 0.00760 0.00920 0.01050 -0.00130 0.00370 0.00290 O11 0.00960 0.01340 0.00440 0.00240 -0.00020 -0.00170 O12 0.00660 0.01580 0.00860 -0.00380 0.00040 -0.00710 O13 0.00870 0.00560 0.00720 0.00320 0.00260 -0.00140 O14 0.00600 0.01480 0.00780 0.00310 -0.00040 0.00240 O15 0.02200 0.01020 0.01980 -0.00020 0.00290 0.00490 O16 0.01340 0.01720 0.02080 0.00100 0.00130 -0.00160 O17 0.04620 0.01430 0.02170 -0.00270 0.01720 0.00370