data_global _chemical_name_mineral 'Grattarolaite' loop_ _publ_author_name 'Modaressi A' 'Courtois A' 'Gerardin R' 'Malaman B' 'Gleitzer C' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 47 _journal_year 1983 _journal_page_first 245 _journal_page_last 255 _publ_section_title ; Fe3PO7, un cas de coordinence 5 du fer trivalent, etude structurale et magnetique ; _database_code_amcsd 0013505 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe3 P O7' _cell_length_a 8.006 _cell_length_b 8.006 _cell_length_c 6.863 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 380.957 _exptl_crystal_density_diffrn 4.060 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe 0.79700 -0.79700 0.74250 0.00519 P 0.00000 0.00000 0.00000 0.00405 O1 0.00000 0.00000 0.22890 0.00937 O2 0.54090 -0.54090 0.84860 0.00684 O3 0.56300 -0.56300 0.27000 0.01343 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 Fe 0.00570 0.00430 0.00530 0.00220 0.00060 0.00120 P 0.00480 0.00480 0.00240 0.00240 0.00000 0.00000 O1 0.01170 0.01170 0.00470 0.00590 0.00000 0.00000 O2 0.00800 0.00420 0.00720 0.00210 0.00000 -0.00010 O3 0.01470 0.01390 0.01160 0.00700 -0.00290 -0.00580