data_global _amcsd_formula_title 'Ca2Li2P6O18.8H2O' loop_ _publ_author_name 'Averbuch-Pouchot M T' 'Durif A' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 968 _journal_page_last 970 _publ_section_title ; Crystal chemistry of cyclo-hexaphosphates. X. structure of dicalcium dilithium cyclo-hexaphosphate octahydrate ; _database_code_amcsd 0010140 _chemical_formula_sum 'Ca Li P3 O13 H16' _cell_length_a 7.767 _cell_length_b 10.144 _cell_length_c 7.225 _cell_angle_alpha 105.17 _cell_angle_beta 102.76 _cell_angle_gamma 84.95 _cell_volume 535.566 _exptl_crystal_density_diffrn 2.258 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Ca 0.19038 0.24157 0.82356 0.01161 Li1 0.50000 0.50000 0.00000 0.02913 Li2 0.00000 0.00000 0.00000 0.02786 P1 0.79668 0.47973 0.75598 0.01172 P2 0.53968 0.27179 0.59329 0.01184 P3 0.19655 0.25937 0.32919 0.01164 OE11 0.70390 0.56070 0.91100 0.01532 OE12 0.95000 0.39050 0.80710 0.02533 OL12 0.65500 0.39180 0.57940 0.01570 OL13 0.14890 0.42050 0.35930 0.01811 OE21 0.44530 0.32600 0.75720 0.01722 OE22 0.64680 0.14340 0.58550 0.02204 OL23 0.40820 0.25610 0.38500 0.01798 OE31 0.14560 0.18830 0.11830 0.01608 OE32 0.12340 0.21340 0.47430 0.01735 Wat1 0.61830 -0.04150 0.21720 0.02406 Wat2 0.02030 0.94360 0.27590 0.01900 Wat3 0.27840 0.61300 0.81940 0.03521 Wat4 0.25390 0.89180 0.98220 0.02736 H1W1 0.37600 -0.00600 0.66600 0.03673 H2W1 0.35400 -0.00700 0.83900 0.03166 H1W2 0.03200 0.02700 0.35300 0.03673 H2W2 0.11500 0.90900 0.30300 0.03673 H1W3 0.29000 0.59600 0.71100 0.02913 H2W3 0.20300 0.57800 0.80500 0.06333 H1W4 0.25900 0.80700 0.92900 0.03673 H2W4 0.32200 0.91400 0.08500 0.05066