data_global _amcsd_formula_title 'H96 N8 O68 P16 Zn8' loop_ _publ_author_name 'Reinert P' 'Zabukovec Logar N' 'Patarin J' 'Kaucic V' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 35 _journal_year 1998 _journal_page_first 373 _journal_page_last 387 _publ_section_title ; Synthesis and structure of (Zn8 (H P O4)8 (H2 P O4)8) ((C2 H8 N)8)*4(H2 O) _cod_database_code 1004025 ; _database_code_amcsd 0012623 _chemical_formula_sum 'Zn P2 O8 N C2 H11' _cell_length_a 12.6450 _cell_length_b 10.8477 _cell_length_c 14.6311 _cell_angle_alpha 90 _cell_angle_beta 98.793 _cell_angle_gamma 90 _cell_volume 1983.349 _exptl_crystal_density_diffrn 2.039 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+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 Zn1 0.89857 0.11832 0.42272 Zn2 0.15261 0.36613 0.50127 P1 0.91530 0.37130 0.54150 P2 0.13500 0.10870 0.38450 P3 0.18090 0.51280 0.31305 P4 0.36760 0.47550 0.61224 O1 0.03570 0.39000 0.57160 O2 0.15830 0.19770 0.46320 O3 0.26670 0.39900 0.60050 O4 0.13800 0.48000 0.40060 O5 0.01390 0.09500 0.35120 O6 0.88810 0.28670 0.46050 O7 0.40720 0.50020 0.52130 O8 0.27310 0.60250 0.32690 O9 0.18560 -0.01700 0.40930 O10 0.35390 0.59360 0.66590 O11 0.08530 0.57960 0.25200 O12 0.86630 0.50090 0.51780 O13 0.86340 0.32560 0.62640 O14 0.46000 0.39800 0.66800 O15 0.21110 0.39610 0.26290 O16 0.18650 0.15430 0.29950 N1 0.26330 0.85490 0.26190 C1 0.86780 0.39900 0.24820 C2 0.17800 0.88520 0.18360 N2 0.54440 0.31330 0.47440 C3 0.47000 0.25700 0.39800 C4 0.59910 0.22600 0.54030 H1 0.10200 0.59400 0.20100 H2 0.80800 0.50500 0.53400 H3 0.89100 0.36200 0.67300 H4 0.46900 0.41900 0.72200 H5 0.24300 0.41590 0.22100 H6 0.24300 0.11700 0.29800 H7 0.24630 0.88840 0.31410 H8 0.26610 0.77260 0.26950 H9 0.88900 0.35900 0.19600 H10 0.91900 0.38200 0.30200 H11 0.86500 0.48600 0.23800 H12 0.11000 0.85700 0.19700 H13 0.19300 0.84500 0.12800 H14 0.17500 -0.02700 0.17400 H15 0.59380 0.35710 0.45010 H16 0.50750 0.36620 0.50490 H17 0.43700 0.32100 0.35800 H18 0.41600 0.21100 0.42300 H19 0.50900 0.20300 0.36300 H20 0.54700 0.18100 0.56900 H21 0.64700 0.26900 0.58700 H22 0.63900 0.16900 0.50900 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 Zn1 0.01480 0.01860 0.01430 -0.00060 -0.00160 -0.00120 Zn2 0.01460 0.02170 0.01430 -0.00240 -0.00130 -0.00250 P1 0.01200 0.01850 0.01890 -0.00040 -0.00310 -0.00260 P2 0.01370 0.01880 0.01690 0.00350 -0.00090 -0.00100 P3 0.01380 0.02200 0.01220 -0.00300 -0.00180 -0.00030 P4 0.01470 0.01900 0.01310 0.00120 -0.00110 0.00080 O1 0.01500 0.04200 0.01200 -0.00200 -0.00200 -0.00400 O2 0.04200 0.02400 0.02400 0.00500 -0.00500 -0.00300 O3 0.02800 0.05400 0.02200 -0.01800 -0.00400 -0.00400 O4 0.03700 0.03700 0.01900 0.00700 0.01200 0.01200 O5 0.00800 0.04200 0.01900 0.00700 -0.00700 0.00100 O6 0.03500 0.02000 0.02500 0.00000 -0.01000 -0.01300 O7 0.03700 0.03100 0.02500 0.00900 0.01200 0.00900 O8 0.01900 0.03200 0.02000 -0.00800 -0.01800 0.00200 O9 0.02300 0.02200 0.03000 0.00300 -0.00700 -0.00200 O10 0.04400 0.02000 0.03300 -0.00200 0.01800 -0.00200 O11 0.02200 0.08100 0.01900 0.00600 -0.00400 0.00800 O12 0.02600 0.02100 0.03400 0.00100 -0.01100 -0.00800 O13 0.03900 0.03300 0.03600 -0.00900 0.02000 -0.00700 O14 0.03300 0.04800 0.02400 0.01700 -0.00400 0.00000 O15 0.06400 0.02400 0.05100 -0.01400 0.04400 -0.01300 O16 0.02700 0.03300 0.02400 -0.00200 0.00800 -0.00100 N1 0.04000 0.03600 0.02600 0.00300 -0.00500 0.00100 C1 0.05100 0.06700 0.04600 -0.00300 0.00800 0.01800 C2 0.07500 0.04200 0.03700 0.00100 -0.01300 -0.00700 N2 0.03800 0.03300 0.06700 0.00100 0.02200 -0.00800 C3 0.05200 0.05100 0.09200 0.00500 0.00100 -0.01100 C4 0.05100 0.05100 0.05700 0.01500 0.00500 -0.00200