data_global _amcsd_formula_title 'Fe6.5 O35 V11.5' loop_ _publ_author_name 'Grey I' 'Anne M' 'Collomb A' 'Muller J' 'Marezio M' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 37 _journal_year 1981 _journal_page_first 219 _journal_page_last 227 _publ_section_title ; The Crystal Structure of a New Mixed Oxide of Iron and Vanadium, (FeV)18O35 _cod_database_code 1008121 ; _database_code_amcsd 0016063 _chemical_formula_sum 'Fe6.5 V11.5 O35' _cell_length_a 10.209 _cell_length_b 9.387 _cell_length_c 6.564 _cell_angle_alpha 100.52 _cell_angle_beta 94.35 _cell_angle_gamma 98.85 _cell_volume 607.596 _exptl_crystal_density_diffrn 4.124 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe1 0.38198 0.00505 0.34189 0.80000 V1 0.38198 0.00505 0.34189 0.20000 Fe2 0.41738 0.30556 0.20229 0.80000 V2 0.41738 0.30556 0.20229 0.20000 V3 0.70031 0.00284 0.16619 1.00000 V4 0.50781 0.68489 0.29032 1.00000 V5 0.10557 0.30164 0.38373 1.00000 Fe3 0.01298 0.93745 0.25177 0.50000 V6 0.01298 0.93745 0.25177 0.50000 Fe4 0.81805 0.64649 0.09079 0.80000 V7 0.81805 0.64649 0.09079 0.20000 Fe5 0.78192 0.37963 0.27240 0.35000 V8 0.78192 0.37963 0.27240 0.65000 V9 0.18551 0.71694 0.21951 1.00000 O1 0.00000 0.00000 0.00000 1.00000 O2 0.43150 0.52320 0.31320 1.00000 O3 0.00240 0.73010 0.15130 1.00000 O4 0.60640 0.34180 0.24160 1.00000 O5 0.98790 0.38710 0.31090 1.00000 O6 0.80840 0.59500 0.37880 1.00000 O7 0.40460 0.22520 0.46740 1.00000 O8 0.19270 0.65120 0.43320 1.00000 O9 0.38600 0.08070 0.07760 1.00000 O10 0.38400 0.78520 0.22550 1.00000 O11 0.19230 0.56250 0.99190 1.00000 O12 0.78080 0.16790 0.14740 1.00000 O13 0.19740 0.92740 0.30160 1.00000 O14 0.03270 0.13180 0.43000 1.00000 O15 0.81280 0.89620 0.22630 1.00000 O16 0.61270 0.66310 0.09360 1.00000 O17 0.58750 0.01710 0.35750 1.00000 O18 0.21130 0.29510 0.18430 1.00000 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 0.00650 0.00660 0.00640 0.00110 0.00020 0.00110 V1 0.00650 0.00660 0.00640 0.00110 0.00020 0.00110 Fe2 0.01130 0.00620 0.00580 0.00060 0.00000 0.00160 V2 0.01130 0.00620 0.00580 0.00060 0.00000 0.00160 V3 0.00600 0.00650 0.00560 0.00110 0.00090 0.00060 V4 0.00630 0.00610 0.00550 0.00200 0.00100 0.00100 V5 0.00690 0.00590 0.00480 0.00130 0.00100 0.00050 Fe3 0.00910 0.01060 0.05410 0.00250 0.00000 -0.00820 V6 0.00910 0.01060 0.05410 0.00250 0.00000 -0.00820 Fe4 0.00740 0.00820 0.00720 0.00110 0.00050 0.00180 V7 0.00740 0.00820 0.00720 0.00110 0.00050 0.00180 Fe5 0.01430 0.00440 0.00500 0.00140 0.00130 0.00060 V8 0.01410 0.00440 0.00500 0.00140 0.00130 0.00060 V9 0.00670 0.00630 0.00610 0.00150 0.00110 0.00140 O1 0.01640 0.01290 0.01080 0.00140 0.00160 0.00570 O2 0.01260 0.00930 0.01340 0.00240 0.00290 0.00100 O3 0.00680 0.00750 0.01070 0.00090 0.00050 -0.00120 O4 0.02050 0.01560 0.01930 0.00920 0.00900 0.00640 O5 0.01020 0.01040 0.01070 0.00370 0.00080 0.00130 O6 0.01150 0.00740 0.00610 0.00100 0.00080 -0.00080 O7 0.01200 0.00730 0.01040 0.00360 0.00060 0.00240 O8 0.01440 0.01190 0.00920 0.00200 0.00150 0.00270 O9 0.01150 0.00880 0.00920 0.00070 0.00070 0.00200 O10 0.00820 0.00650 0.00970 0.00070 0.00030 0.00030 O11 0.01020 0.00700 0.00780 0.00190 0.00130 0.00140 O12 0.01140 0.00760 0.01500 0.00020 0.00310 0.00020 O13 0.00590 0.00740 0.01300 0.00020 -0.00050 0.00020 O14 0.01160 0.00840 0.00870 0.00100 0.00160 0.00020 O15 0.00910 0.01250 0.01250 0.00280 0.00000 0.00490 O16 0.01030 0.01260 0.00640 0.00220 0.00160 0.00230 O17 0.00810 0.01140 0.00780 0.00100 0.00090 0.00280 O18 0.00940 0.01310 0.00640 0.00430 0.00020 0.00180