data_global _amcsd_formula_title 'Ca2(NH4)2P6O18.6H2O' loop_ _publ_author_name 'Averbuch-Pouchot M T' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 2005 _journal_page_last 2007 _publ_section_title ; Crystal chemistry of cyclo-hexaphosphates. XII. structure of ammonium calcium cyclo-hexaphosphate hexahydrate ; _database_code_amcsd 0010197 _chemical_formula_sum 'Ca P3 N2 O12 H16' _cell_length_a 12.821 _cell_length_b 12.537 _cell_length_c 7.029 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1129.819 _exptl_crystal_density_diffrn 2.170 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-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 Ca 0.17488 0.24882 0.15930 0.01229 P1 0.15055 0.15864 0.67410 0.01279 P2 0.82400 0.01642 0.93980 0.01279 P3 0.95109 0.20767 0.86580 0.01254 N1 0.00000 0.00000 0.35400 0.03293 N2 0.50000 0.00000 -0.01200 0.04433 OE11 0.82590 0.83640 0.46840 0.02115 OE12 0.79250 0.77310 0.81090 0.01862 OL12 0.15990 0.03630 0.73450 0.02178 OL13 0.52710 0.32440 0.30620 0.02039 O221 0.16060 0.06470 0.09100 0.01874 O222 0.22690 0.42050 0.06180 0.02280 OL23 0.92320 0.09350 0.95270 0.02090 O231 0.85640 0.25550 0.77880 0.01862 O232 0.00970 0.26700 0.01170 0.01963 Wat1 0.43740 0.86730 0.65040 0.03293 Wat2 0.39060 0.28590 0.61610 0.05826 Wat3 0.85510 0.51990 0.66320 0.07599 H1N1 0.54300 0.46700 0.69000 0.06333 H2N1 0.53700 0.57800 0.60000 0.03800 H1N2 0.93900 0.48100 0.95000 0.05066 H2N2 0.00200 0.44600 0.06000 0.05066 H1W1 0.56300 0.09900 0.53000 0.05066 H2W1 0.53000 0.18800 0.65000 0.05066 H1W2 0.15600 0.77300 0.30000 0.05066 H2W2 0.87200 0.22600 0.52000 0.05066 H1W3 0.62700 0.06200 0.40000 0.06333 H2W3 0.31100 0.93400 0.24000 0.06333