data_global _amcsd_formula_title 'Ca4K2P10O30*16(H2O)' loop_ _publ_author_name 'Averbuch-Pouchot M' 'Durif A' 'Schuelke U' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 33 _journal_year 1996 _journal_page_first 1091 _journal_page_last 1100 _publ_section_title ; The calcium-potassium cyclodecaphosphate hexadecahydrate: Ca4K2P10O30*16(H2O) _cod_database_code 1007233 ; _database_code_amcsd 0015915 _chemical_formula_sum 'Ca2 K P5 O23' _cell_length_a 14.773 _cell_length_b 15.758 _cell_length_c 19.91409 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4635.859 _exptl_crystal_density_diffrn 1.840 _symmetry_space_group_name_H-M 'P n a 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,1/2+z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.38673 0.91663 0.25000 Ca2 0.50686 0.13818 0.25000 Ca3 0.68910 0.86782 0.02917 Ca4 0.31095 0.13229 0.97174 K1 0.63750 0.77350 0.25010 K2 0.17330 0.00820 0.13230 P1 0.47630 0.84390 0.10250 P2 0.43690 0.02840 0.10336 P3 0.62630 0.06930 0.10630 P4 0.76700 0.15780 0.02750 P5 0.71270 0.19580 0.88990 P6 0.52380 0.15620 0.89861 P7 0.56320 -0.02830 0.89756 P8 0.37370 -0.06930 0.89520 P9 0.23280 0.84200 0.97348 P10 0.28730 0.80360 0.11150 O1 0.88880 0.71250 0.08530 O2 0.54840 0.81140 0.05760 O3 0.00960 0.34690 0.67590 O4 0.94440 0.56530 0.07550 O5 0.56020 -0.02810 0.67830 O6 0.64080 -0.06830 0.56990 O7 0.02490 0.42760 0.07580 O8 0.87370 0.60430 0.67420 O9 0.16460 0.51630 0.09720 O10 0.16950 0.36460 0.05550 O11 0.66370 0.59740 0.55240 O12 0.27950 0.24900 0.03840 O13 0.75490 0.13940 -0.05160 O14 0.28770 0.85970 0.32950 O15 0.74180 0.78020 0.38680 O16 0.11150 0.28800 -0.08430 O17 0.45180 0.18880 -0.05740 O18 -0.00920 0.65290 0.32480 O19 0.05500 0.43440 -0.07420 O20 0.43970 0.02760 0.32260 O21 0.35920 0.06830 0.43140 O22 -0.02650 0.57270 -0.07480 O23 0.12530 0.39400 0.32610 O24 0.83510 0.48390 -0.09530 O25 0.83070 0.63490 -0.05460 O26 0.71980 0.74990 -0.03760 O27 0.33690 0.40200 0.44860 O28 0.24470 0.86080 0.05190 O29 0.71190 0.14180 0.67170 O30 0.25740 0.22060 0.61480 O31 0.25820 0.02010 0.25140 O32 0.07740 0.22440 0.24970 O33 0.43040 0.22330 0.33450 O34 0.16420 0.07270 0.51210 O35 0.29340 0.33720 0.25600 O36 0.70430 0.93820 0.24640 O37 0.50630 0.34220 0.00920 O38 0.05200 0.87100 0.32800 O39 0.67300 0.32120 0.35990 O40 0.87600 0.90900 0.18600 O41 0.94200 0.08500 0.32720 O42 0.83500 -0.07170 0.48910 O43 0.38300 0.19750 0.18950 O44 0.00850 0.16800 0.47650 O45 0.04800 0.87600 0.14800 O46 0.16100 0.01200 0.36800 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 0.01890 0.01780 0.01160 -0.00400 -0.00500 -0.00300 Ca2 0.02580 0.01800 0.01720 -0.00010 0.00000 -0.00100 Ca3 0.01720 0.01490 0.01690 0.00500 0.00110 0.00290 Ca4 0.01450 0.01720 0.01910 0.00290 0.00100 -0.00130 K1 0.05700 0.08100 0.04900 0.02100 0.01400 0.00600 K2 0.10500 0.05900 0.04600 0.03700 -0.00300 0.00700 P1 0.01400 0.01560 0.01530 0.00100 0.00280 -0.00210 P2 0.01610 0.01200 0.01190 -0.00100 -0.00020 0.00330 P3 0.01980 0.01410 0.01790 -0.00470 0.00420 -0.00390 P4 0.02660 0.02440 0.03600 -0.00460 0.00140 0.00340 P5 0.01820 0.02920 0.01820 -0.00550 0.00290 -0.00780 P6 0.01570 0.01600 0.01540 -0.00160 -0.00060 0.00030 P7 0.01790 0.01710 0.01250 -0.00030 0.00120 0.00010 P8 0.02210 0.01990 0.01740 -0.00480 0.00480 0.00030 P9 0.01330 0.01450 0.01640 -0.00650 0.00250 0.00270 P10 0.01520 0.02630 0.01880 -0.00940 -0.00030 -0.00820 O1 0.02400 0.01200 0.02200 0.00700 0.00600 0.00600 O2 0.01200 0.02800 0.01900 -0.00300 0.00300 -0.00800 O3 0.02600 0.02100 0.02200 -0.00500 -0.00600 0.00600 O4 0.03500 0.01300 0.01500 0.00100 -0.00500 0.00000 O5 0.02600 0.01500 0.01600 0.00100 -0.00600 -0.00300 O6 0.03100 0.03200 0.02700 0.01400 0.00400 -0.01200 O7 0.02000 0.03400 0.01600 0.00800 0.00400 -0.00100 O8 0.02500 0.05000 0.02400 -0.00200 0.00100 -0.01600 O9 0.04400 0.02700 0.03300 0.00000 -0.00100 0.00000 O10 0.02200 0.02700 0.05100 0.00600 0.01200 -0.01100 O11 0.02700 0.03600 0.05000 0.00300 0.01100 0.00400 O12 0.04900 0.02600 0.01900 0.02100 0.00300 -0.00300 O13 0.02900 0.02600 0.03700 0.00400 0.00100 -0.00400 O14 0.01700 0.05300 0.02000 -0.00400 0.00400 0.02700 O15 0.02900 0.03600 0.01800 0.02400 -0.00200 -0.00700 O16 0.01300 0.03200 0.02700 0.00400 0.00300 0.00900 O17 0.02300 0.02700 0.03400 0.00300 0.01000 -0.00500 O18 0.01800 0.03000 0.01200 -0.00200 0.00600 -0.00200 O19 0.04000 0.02000 0.01400 -0.00200 -0.00300 0.00300 O20 0.02700 0.02300 0.00800 -0.00600 0.00200 0.00000 O21 0.02000 0.03300 0.02100 0.00800 0.00300 -0.00100 O22 0.02600 0.03400 0.01800 0.01000 -0.00200 -0.01400 O23 0.02300 0.04800 0.02600 0.01000 -0.00500 -0.02000 O24 0.03800 0.01200 0.03700 -0.00100 0.01300 0.00500 O25 0.02600 0.02900 0.04100 0.00400 0.00800 -0.01700 O26 0.03900 0.01500 0.02600 0.00700 0.00200 0.00100 O27 0.02400 0.02900 0.04800 -0.00200 0.00100 0.01500 O28 0.02300 0.02200 0.02100 -0.00300 0.00100 -0.00900 O29 0.02500 0.04500 0.04300 -0.00600 -0.00800 0.01800 O30 0.03100 0.04000 0.02400 0.01700 0.00600 0.01000 O31 0.04000 0.04400 0.08400 0.01000 -0.03200 -0.01500 O32 0.13600 0.03300 0.18100 0.02100 0.12600 -0.00300 O33 0.13900 0.03800 0.05700 0.04500 0.06700 0.01700 O34 0.03000 0.04100 0.09200 -0.00300 0.00000 0.01200 O35 0.08500 0.11600 0.36000 0.05900 0.05000 0.10000 O36 0.09800 0.08500 0.07200 0.02300 -0.03100 0.00000 O37 0.02200 0.08200 0.21400 -0.02400 0.04500 -0.10100 O38 0.09000 0.08100 1.30000 -0.01900 -0.04000 -0.06000 O39 0.41000 0.03000 0.16300 -0.04800 -0.24100 0.03000 O40 0.07400 0.59000 0.28000 0.03000 -0.05900 -0.30000 O41 0.45000 0.13000 0.06600 -0.04000 0.09000 -0.00400 O42 0.01900 0.04700 0.08000 -0.00800 -0.01100 -0.00100 O43 0.30000 0.11300 0.29000 0.13700 -0.21900 -0.12300 O44 0.07300 0.20000 0.32000 0.03600 -0.07100 -0.18700 O45 0.33000 0.50000 0.17000 -0.13000 0.05000 -0.17000 O46 0.31000 0.21000 0.24000 0.06000 0.00000 0.01000