data_global _chemical_name_mineral 'Vivianite' loop_ _publ_author_name 'Bartl H' _journal_name_full 'Zeitschrift fur Analytische Chemie' _journal_volume 333 _journal_year 1989 _journal_page_first 401 _journal_page_last 403 _publ_section_title ; Water of crystallization and its hydrogen-bonded crosslinking in vivianite Fe3(PO4)2*8H2O; a neutron diffraction investigation ; _database_code_amcsd 0015722 _chemical_formula_sum 'Fe3 P2 O16 H16' _cell_length_a 10.021 _cell_length_b 13.441 _cell_length_c 4.721 _cell_angle_alpha 90 _cell_angle_beta 102.84 _cell_angle_gamma 90 _cell_volume 619.982 _exptl_crystal_density_diffrn 2.687 _symmetry_space_group_name_H-M 'I 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-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 Fe1 0.00000 0.00000 0.00000 Fe2 0.50000 0.11020 0.50000 P 0.31430 0.00000 0.94020 O1 0.15780 0.00000 0.79470 O2 0.39100 0.00000 0.69270 O3 0.34490 0.09550 0.12160 Ow4 0.10140 0.88300 0.30210 Ow5 0.39520 0.77550 0.68290 H41 0.31070 0.37130 0.25030 H42 0.37280 0.41580 0.00750 H51 0.86910 0.30120 0.35030 H52 0.95180 0.21820 0.24250 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 Fe1 0.01320 0.02620 0.03660 0.00000 0.00090 0.00000 Fe2 0.01660 0.02370 0.03270 0.00000 -0.00350 0.00000 P 0.01120 0.02570 0.02840 0.00000 -0.00820 0.00000 O1 0.01060 0.03180 0.03590 0.00000 -0.00750 0.00000 O2 0.01900 0.02660 0.03210 0.00000 -0.00050 0.00000 O3 0.01750 0.02560 0.03350 -0.00060 -0.00560 -0.00220 Ow4 0.02040 0.03080 0.03660 0.00050 -0.00260 -0.00220 Ow5 0.02860 0.02960 0.04300 -0.00260 -0.00100 0.00380 H41 0.02940 0.05280 0.06560 -0.00850 0.00820 -0.00500 H42 0.03470 0.05580 0.03380 -0.00430 -0.00940 0.00350 H51 0.04730 0.06630 0.04510 -0.00060 0.01060 -0.00220 H52 0.06170 0.03620 0.06360 0.01840 0.00110 0.00680