data_global _amcsd_formula_title 'KMg(HP2O7)*2H2O' loop_ _publ_author_name 'El Bali B' 'Tahiri A A' 'Lachkar M' 'Arriortua M I' 'Urtiaga M K' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 61 _journal_year 2005 _journal_page_first i275 _journal_page_last i277 _publ_section_title ; Potassium magnesium hydrogendiphosphate dihydrate ; _database_code_amcsd 0010468 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K Mg P2 O9 H5' _cell_length_a 15.5203 _cell_length_b 7.7786 _cell_length_c 6.4822 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 782.571 _exptl_crystal_density_diffrn 2.329 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-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_occupancy _atom_site_U_iso_or_equiv K1 0.96413 0.25000 -0.12003 1.00000 0.02210 Mg1 0.69513 0.25000 0.56069 1.00000 0.01128 P 0.86405 0.06195 0.36157 1.00000 0.01036 O4 0.77213 0.06553 0.43220 1.00000 0.01510 O1 0.88901 0.25000 0.27440 1.00000 0.01430 O5W 0.89127 -0.25000 0.81120 1.00000 0.01980 H5W 0.89450 -0.34400 0.70800 1.00000 0.04500 O6W 0.71889 -0.25000 0.32200 1.00000 0.01830 H6W 0.73650 -0.14700 0.39100 1.00000 0.04500 O2 0.92483 0.03029 0.54646 1.00000 0.01680 H2 0.97700 -0.01600 0.51600 0.50000 0.04500 O3 0.88318 -0.05737 0.18544 1.00000 0.01560 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 K1 0.01790 0.02950 0.01880 0.00000 0.00018 0.00000 Mg1 0.01010 0.01050 0.01320 0.00000 0.00080 0.00000 P 0.00970 0.00918 0.01219 0.00038 0.00041 -0.00174 O4 0.01020 0.01290 0.02210 -0.00030 0.00410 -0.00290 O1 0.01750 0.01050 0.01490 0.00000 0.00510 0.00000 O5W 0.02570 0.01790 0.01600 0.00000 0.00460 0.00000 O6W 0.02090 0.01380 0.02040 0.00000 0.00270 0.00000 O2 0.01460 0.02220 0.01360 0.00350 -0.00310 0.00080 O3 0.01460 0.01490 0.01730 0.00070 0.00050 -0.00740