data_global _chemical_name_mineral 'Kryzhanovskite' loop_ _publ_author_name 'Moore P B' 'Araki T' _journal_name_full 'Inorganic Chemistry' _journal_volume 15 _journal_year 1976 _journal_page_first 316 _journal_page_last 321 _publ_section_title ; A mixed-valence solid-solution series: Crystal structures of phosphoferrite, Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2 Note: this sample was synthesized by heating phosphoferrite in air ; _database_code_amcsd 0012681 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe3 P2 O11 H3' _cell_length_a 9.518 _cell_length_b 9.749 _cell_length_c 8.031 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 745.204 _exptl_crystal_density_diffrn 3.641 _symmetry_space_group_name_H-M 'P b n a' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,z' 'x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+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 _atom_site_U_iso_or_equiv Fe1 0.00000 0.00000 0.00000 0.00899 Fe2 0.04838 0.11378 0.63693 0.00874 P 0.20925 0.10570 0.28596 0.00659 O1 0.21008 0.25961 0.33188 0.00899 O2 0.11247 0.02965 0.41434 0.00874 O3 0.35969 0.04537 0.29859 0.00963 O4 0.15816 0.08792 0.10917 0.01089 O-h1 -0.05246 0.25000 0.50000 0.01178 O-h2 -0.02974 0.34471 0.15037 0.00988 H1 -0.16300 0.25000 0.50000 ? H2a -0.13100 0.31100 0.15800 ? 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 0.00271 0.01189 0.01235 -0.00061 -0.00186 0.00139 Fe2 0.00358 0.01021 0.01229 0.00165 0.00081 0.00099 P 0.00165 0.00862 0.01095 0.00014 -0.00004 0.00024 O1 0.00119 0.00766 0.01813 0.00103 -0.00004 0.00194 O2 0.00321 0.01026 0.01271 -0.00160 -0.00209 0.00040 O3 0.00197 0.01281 0.01398 0.00174 0.00015 -0.00052 O4 0.00427 0.01661 0.01189 -0.00150 -0.00236 -0.00099 O-h1 0.00542 0.01358 0.01637 0.00000 0.00000 -0.00222 O-h2 0.00404 0.01247 0.01323 -0.00165 -0.00167 0.00052