data_global _amcsd_formula_title '(C2N2H10)8Sc8(ScO2)4(PO4)4(HPO4)12*12H2O' loop_ _publ_author_name 'Bull I' 'Young V' 'Teat S J' 'Peng L' 'Grey C P' 'Parise J B' _journal_name_full 'Chemistry of Materials' _journal_volume 15 _journal_year 2003 _journal_page_first 3818 _journal_page_last 3825 _publ_section_title ; Hydrothermal synthesis and structural characterization of four scandium phosphate frameworks ; _database_code_amcsd 0012217 _chemical_formula_sum 'Sc3 P4 O21 N4 C5 H18' _cell_length_a 8.603 _cell_length_b 15.476 _cell_length_c 16.504 _cell_angle_alpha 90 _cell_angle_beta 96.877 _cell_angle_gamma 90 _cell_volume 2181.534 _exptl_crystal_density_diffrn 2.220 _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_U_iso_or_equiv Sc1 0.63355 0.79805 0.16364 0.01278 Sc2 0.49585 0.89323 0.52210 0.01201 Sc3 0.02152 0.76914 0.29943 0.01356 P1 0.22760 0.76200 0.13355 0.01470 P2 0.26411 0.71634 0.47600 0.01330 P3 0.81649 0.60698 0.19758 0.01400 P4 0.66826 0.79002 0.37165 0.01510 O1 0.37080 0.99391 0.45826 0.00520 O2 0.60350 0.86154 0.42101 0.02090 O3 0.31470 0.81082 0.48960 0.01940 O4 0.58800 0.79072 0.28426 0.02250 O5 0.66050 0.81028 0.04101 0.01940 O6 0.40750 0.92627 0.63045 0.02090 O7 0.65460 0.81416 0.58558 0.02430 O8 0.84620 0.79337 0.37542 0.02150 O9 0.10360 0.88146 0.33821 0.01360 O10 0.86650 0.81877 0.20413 0.00970 O11 0.59420 0.92567 0.17168 0.01340 O12 0.92460 0.64688 0.26745 0.02120 O13 0.16840 0.70545 0.39177 0.01960 O14 0.40250 0.76500 0.12961 0.02440 O15 0.40910 0.65773 0.48163 0.02240 O16 0.63540 0.69990 0.40934 0.02330 O17 0.68320 0.66644 0.16491 0.02040 O18 0.19300 0.76060 0.22181 0.02540 O19 0.16000 0.84756 0.09250 0.03140 O20 0.72980 0.52811 0.23276 0.02490 O21 0.57820 0.49060 0.39390 0.08050 N1 0.36470 0.94230 0.29030 0.02170 N2 0.40730 0.61870 0.29220 0.03730 N3 0.90380 0.59480 0.44420 0.03800 N4 0.00500 0.87900 0.50960 0.02880 C1 0.42040 0.98030 -0.00060 0.02570 C2 0.28410 0.00020 0.22780 0.02640 C3 0.16830 0.05520 0.26700 0.03140 C4 0.00920 0.02920 0.46440 0.02510 C5 0.04000 0.03000 0.52310 0.04300 H1A 0.42410 0.97350 0.32730 0.06000 H1B 0.42470 0.90530 0.26680 0.07000 H1C 0.29400 0.91310 0.31460 0.02200 H2A 0.33410 0.64920 0.31320 0.11000 H2B 0.46740 0.65400 0.26690 0.07000 H2C 0.46600 0.59100 0.33210 0.17000 H3A 0.80740 0.61620 0.44240 0.04600 H3B 0.92110 0.57850 0.39430 0.08000 H3C 0.97300 0.63520 0.46240 0.05700 H5A 0.40460 0.96230 0.05410 0.02700 H5B 0.34110 0.02300 -0.01860 0.04700 H6A 0.22970 0.96640 0.18370 0.02100 H6B 0.35980 0.03680 0.20540 0.04800 H7A 0.08900 0.01840 0.28610 0.04300 H7B 0.22210 0.08540 0.31360 0.06200 H16 0.54530 0.69870 0.42090 0.08000 H19 0.07550 0.83750 0.06560 0.04600 H20 0.79450 0.49560 0.25730 0.06000 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 Sc1 0.01220 0.01570 0.01070 0.00060 0.00230 -0.00100 Sc2 0.01330 0.01170 0.01120 0.00040 0.00200 0.00040 Sc3 0.01200 0.01770 0.01110 -0.00030 0.00220 -0.00050 P1 0.01200 0.01890 0.01350 -0.00280 0.00230 -0.00190 P2 0.01160 0.01670 0.01160 -0.00050 0.00180 -0.00070 P3 0.01520 0.01390 0.01330 -0.00040 0.00340 0.00030 P4 0.01400 0.02000 0.01190 0.00100 0.00390 -0.00120 O1 0.00380 0.00410 0.00700 -0.00100 -0.00190 0.00060 O2 0.02590 0.02140 0.01680 0.00340 0.00770 -0.00300 O3 0.02010 0.01720 0.02060 -0.00580 0.00100 0.00010 O4 0.01720 0.03660 0.01400 0.00180 0.00350 -0.00170 O5 0.02040 0.02280 0.01620 0.00490 0.00690 0.00190 O6 0.02430 0.02190 0.01760 -0.00380 0.00730 -0.00080 O7 0.02780 0.02090 0.02260 0.00670 -0.00320 0.00450 O8 0.01520 0.03420 0.01570 -0.00150 0.00390 -0.00330 O9 0.01230 0.01000 0.01920 -0.00520 0.00480 -0.00230 O10 0.00380 0.01710 0.00790 -0.00140 -0.00030 0.00430 O11 0.01680 0.00780 0.01510 0.00350 -0.00010 -0.00360 O12 0.02260 0.02000 0.01980 -0.00120 -0.00250 -0.00350 O13 0.02360 0.02020 0.01410 -0.00040 -0.00150 0.00000 O14 0.01300 0.04040 0.02010 -0.00420 0.00340 -0.00390 O15 0.01500 0.02600 0.02670 0.00430 0.00400 0.00210 O16 0.01980 0.02430 0.02740 0.00020 0.00950 0.00340 O17 0.02100 0.01670 0.02330 0.00240 0.00150 0.00000 O18 0.01770 0.04300 0.01660 -0.00080 0.00730 -0.00240 O19 0.03570 0.02190 0.03340 -0.00060 -0.00830 0.00250 O20 0.02220 0.02540 0.02730 -0.00380 0.00420 0.00820 O21 0.05400 0.06800 0.11400 -0.00700 -0.01200 0.03000 N1 0.02020 0.02270 0.02270 0.00270 0.00430 -0.00300 N2 0.03700 0.03000 0.04200 -0.00440 -0.00800 -0.00820 N3 0.02100 0.03900 0.05400 0.00300 0.00510 0.02100 N4 0.03600 0.02220 0.02700 0.00320 -0.00080 -0.00100 C1 0.02400 0.02500 0.02800 0.00080 0.00620 -0.00140 C2 0.02500 0.03100 0.02300 -0.00050 0.00380 0.00220 C3 0.04000 0.02500 0.02900 0.01150 0.00330 0.00140 C4 0.03300 0.02400 0.02000 0.00700 0.00700 0.00200 C5 0.05400 0.03200 0.04100 0.01300 -0.00700 0.00400