data_global _amcsd_formula_title 'Cu3Fe4(VO4)6' loop_ _publ_author_name 'Lafontaine M' 'Greneche J' 'Laligant Y' 'Ferey G' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 108 _journal_year 1994 _journal_page_first 1 _journal_page_last 10 _publ_section_title ; beta-Cu3Fe4(VO4)6: Structural study and relationships; physical properties _cod_database_code 1000346 ; _database_code_amcsd 0013788 _chemical_formula_sum 'Cu3 Fe4 V6 O24' _cell_length_a 6.600 _cell_length_b 8.048 _cell_length_c 9.759 _cell_angle_alpha 106.08 _cell_angle_beta 103.72 _cell_angle_gamma 102.28 _cell_volume 461.855 _exptl_crystal_density_diffrn 3.968 _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 Cu1 0.00000 0.50000 0.50000 Cu2 0.72260 0.70850 0.20930 Fe1 0.38050 0.94870 0.60780 Fe2 0.04100 0.20350 0.00910 V1 0.89170 0.89980 0.66440 V2 0.22080 0.65460 0.26990 V3 0.59030 0.26810 0.12360 O1 0.07780 0.05910 0.14440 O2 0.56110 0.13630 0.22960 O3 0.17650 0.43810 0.18330 O4 0.99600 0.28430 0.83190 O5 0.23960 0.78420 0.97210 O6 0.87150 0.97750 0.35060 O7 0.52670 0.23400 0.73450 O8 0.34170 0.23730 0.98890 O9 0.33140 0.03620 0.42670 O10 0.20770 0.69130 0.45180 O11 0.69960 0.48540 0.24320 O12 0.13010 0.31310 0.42020 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 Cu1 0.02610 0.01200 0.03830 0.00750 0.02260 0.01100 Cu2 0.01210 0.02070 0.03540 0.00670 0.01320 0.01560 Fe1 0.00570 0.01150 0.01240 0.00230 0.00190 0.00700 Fe2 0.00550 0.01100 0.01390 0.00190 0.00170 0.00640 V1 0.00400 0.00940 0.00900 0.00090 0.00120 0.00360 V2 0.00480 0.01050 0.01020 0.00300 0.00150 0.00500 V3 0.00450 0.00930 0.00720 0.00140 0.00060 0.00430 O1 0.00590 0.01320 0.01150 0.00190 -0.00330 0.00470 O2 0.01140 0.02450 0.01600 -0.00280 0.00030 0.00390 O3 0.01100 0.01110 0.02690 0.00430 0.00630 0.00350 O4 0.00880 0.02550 0.01270 0.00690 0.00600 0.00360 O5 0.01020 0.03030 0.02840 0.01200 0.01030 0.01500 O6 0.01010 0.01000 0.02200 0.00280 0.00470 0.00370 O7 0.01140 0.02910 0.03060 0.00470 0.01520 0.02190 O8 0.01010 0.01660 0.01170 0.00490 0.00170 0.00600 O9 0.00890 0.02860 0.01800 0.00660 0.01040 0.01460 O10 0.01520 0.01810 0.01870 0.00790 0.00150 0.00150 O11 0.01690 0.03730 0.04080 0.00290 0.01590 0.01720 O12 0.01580 0.02560 0.01620 -0.00270 0.00600 0.01030