data_global _chemical_name_mineral 'Kanonerovite' loop_ _publ_author_name 'Lightfoot P' 'Cheetham A K' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 43 _journal_year 1987 _journal_page_first 4 _journal_page_last 7 _publ_section_title ; Structure of manganese(II) trisodium tripolyphosphate dodecahydrate Locaality: synthetic ; _database_code_amcsd 0020872 _chemical_formula_sum 'Mn P3 Na3 O22 H24' _cell_length_a 14.763 _cell_length_b 9.325 _cell_length_c 15.140 _cell_angle_alpha 90 _cell_angle_beta 89.87 _cell_angle_gamma 90 _cell_volume 2084.242 _exptl_crystal_density_diffrn 1.890 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mn1 0.25136 0.04405 0.81774 P1 0.39221 0.27660 0.91092 P2 0.09508 0.26970 0.90466 P3 0.24157 0.15500 0.01758 Na1 -0.14380 0.46420 0.70920 Na2 0.11340 0.19440 0.19990 Na3 -0.75340 0.26420 0.56280 O1 0.35780 0.19680 0.83000 O2 0.25090 0.02200 0.96320 O3 0.14290 -0.36660 0.01650 O4 0.09530 0.43080 0.89620 O5 0.14770 0.36350 0.67870 O6 0.40230 0.43550 0.89380 O7 -0.01300 0.60500 0.78540 O8 0.24910 0.54970 0.82620 O9 0.00590 0.08290 0.10480 O10 0.14560 0.19700 0.83000 O11 0.62910 0.35010 0.98390 O12 -0.15660 0.13940 0.17900 O13 0.47390 0.20560 0.95030 O14 0.31260 0.27100 0.98470 O15 0.24570 0.14570 0.11480 O16 0.00210 0.20720 0.92190 O17 0.14920 0.23350 0.99600 O18 -0.01820 0.43710 0.60920 O19 0.06810 0.01430 0.31090 O20 0.22350 -0.52870 0.15710 O21 0.19620 0.29550 0.32350 O22 0.11940 -0.23500 0.22160 H1 0.02000 0.53800 0.82100 H2 0.26200 0.29600 0.32400 H3 0.08300 -0.21300 0.17300 H4 0.57600 0.29600 0.96700 H5 -0.10200 0.13200 0.14800 H6 0.17600 0.22700 0.36700 H7 0.19400 -0.48700 0.10800 H8 0.11800 -0.43500 -0.02400 H9 0.13300 0.32000 0.73200 H10 0.60800 0.42300 0.02000 H11 0.10300 -0.17000 0.26500 H12 0.40700 0.17900 0.46100 H13 0.85500 0.18500 0.23200 H14 0.29600 0.49700 0.85200 H15 0.09300 0.39200 0.65300 H16 0.19400 0.51500 0.84800 H17 0.00400 0.00700 0.32500 H18 0.01000 0.11400 0.04500 H19 0.78100 0.08000 0.63700 H20 0.02200 0.62000 0.73300 H21 0.97700 0.01400 0.89200 H22 -0.02600 0.38300 0.55800 H23 -0.00600 0.53200 0.59100 H24 0.09500 0.03200 0.36700 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 Mn1 0.01730 0.01160 0.01700 -0.00070 0.00090 0.00000 P1 0.01550 0.01230 0.01910 0.00060 -0.00030 -0.00170 P2 0.01480 0.01350 0.01750 0.00040 0.00070 0.00100 P3 0.01580 0.01570 0.01520 -0.00060 0.00030 0.00020 Na1 0.03000 0.02500 0.03100 -0.00400 -0.00060 -0.00100 Na2 0.02900 0.04900 0.04300 -0.01700 0.00400 0.00200 Na3 0.02800 0.02100 0.03400 -0.00600 0.00010 0.00140 O1 0.02000 0.01800 0.02100 0.00000 0.00100 -0.00200 O2 0.02800 0.01400 0.01800 -0.00100 0.00100 0.00000 O3 0.02700 0.02900 0.03300 -0.00800 0.00600 -0.00200 O4 0.02700 0.01200 0.02900 0.00100 0.00100 0.00200 O5 0.02200 0.01900 0.02500 0.00400 0.00100 -0.00200 O6 0.02500 0.01200 0.03000 0.00200 0.00000 -0.00100 O7 0.03300 0.03200 0.03800 0.00100 -0.00300 0.00300 O8 0.02100 0.02100 0.02100 0.00400 0.00100 0.00200 O9 0.03600 0.02500 0.03200 -0.00300 0.00900 -0.00500 O10 0.02700 0.01800 0.01900 0.00100 0.00100 0.00600 O11 0.02500 0.03100 0.03300 -0.01000 0.00100 -0.00300 O12 0.01900 0.02100 0.02400 -0.00400 -0.00100 -0.00400 O13 0.02600 0.02100 0.03900 0.00200 -0.00900 0.00100 O14 0.03500 0.02800 0.03100 -0.01100 0.01500 -0.01600 O15 0.02200 0.03300 0.01800 0.00000 0.00000 0.00700 O16 0.01800 0.02000 0.03200 -0.00400 0.00300 -0.00200 O17 0.02700 0.02900 0.01900 -0.00200 -0.00200 0.01200 O18 0.03300 0.02900 0.02800 -0.00300 0.00100 -0.00700 O19 0.03100 0.04000 0.04900 -0.01200 0.00300 0.00100 O20 0.06800 0.04000 0.03500 -0.00400 0.00200 0.01800 O21 0.03200 0.03200 0.03700 0.00600 0.00000 -0.00100 O22 0.03500 0.03000 0.03200 -0.00400 -0.00600 0.00500