data_global _amcsd_formula_title 'Ba10 Cu12 F47 Fe' loop_ _publ_author_name 'Renaudin J' 'Ferey G' 'de Kozak A' 'Samouel M' 'Gredin P' _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_volume 30 _journal_year 1993 _journal_page_first 401 _journal_page_last 411 _publ_section_title ; Complex copper(II) fluorides: XIV. The average crystal structure ofBa10Cu12FeF47 _cod_database_code 1000323 ; _database_code_amcsd 0012571 _chemical_formula_sum 'Ba10 Cu12 Fe F47' _cell_length_a 15.447 _cell_length_b 11.638 _cell_length_c 11.809 _cell_angle_alpha 90 _cell_angle_beta 109.92 _cell_angle_gamma 90 _cell_volume 1995.913 _exptl_crystal_density_diffrn 5.133 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 0.18820 0.21990 0.29740 1.00000 Ba2 0.38410 0.20520 0.09750 1.00000 Ba3 0.00000 0.21840 0.50000 1.00000 Cu1 0.11300 0.00000 0.05470 0.50000 Fe1 0.11300 0.00000 0.05470 0.50000 Cu2 0.19120 0.00000 0.54320 1.00000 Cu3 0.00930 0.00000 0.73390 1.00000 Cu4 0.23350 0.00000 0.83820 1.00000 Cu5 0.38200 0.00000 0.44550 0.50000 Cu6 0.63390 0.00000 0.66960 0.50000 Cu7 0.58710 0.00000 0.38540 0.50000 Cu8 0.56150 0.00000 0.11200 0.50000 Cu9 0.43170 0.00000 0.73400 0.50000 F1 0.06100 0.00000 0.43680 1.00000 F2 0.11410 0.00000 0.21640 1.00000 F3 0.10670 0.00000 0.89130 1.00000 F4 0.13300 0.00000 0.68510 1.00000 F5 0.30720 0.00000 0.69230 1.00000 F6 0.26860 0.00000 0.41840 1.00000 F7 0.34140 0.00000 0.97970 1.00000 F8 0.56720 0.00000 0.77900 0.50000 F9 0.56720 0.00000 0.77900 0.50000 F10 0.00000 0.10960 0.00000 1.00000 F11 0.00000 0.50000 0.50000 1.00000 F12 0.18760 0.16120 0.52970 1.00000 F13 0.00160 0.16270 0.73090 1.00000 F14 0.23670 0.16110 0.84610 1.00000 F15 0.19500 0.13120 0.08530 1.00000 F16 0.36790 0.15270 0.32900 1.00000 F17 0.41160 0.15780 0.61100 0.50000 F18 0.59190 0.88190 0.40590 0.50000 F19 0.44360 0.13160 0.84640 0.50000 F20 0.56160 0.83810 0.10860 0.50000 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 Ba1 0.01420 0.02810 0.01090 -0.00100 0.00390 0.00020 Ba2 0.01860 0.03090 0.02070 0.00870 -0.00160 -0.00910 Ba3 0.01650 0.01950 0.01390 0.00000 0.00750 0.00000 Cu1 0.02950 0.02060 0.01270 0.00000 0.01090 0.00000 Fe1 0.02950 0.02060 0.01270 0.00000 0.01090 0.00000 Cu2 0.01500 0.01590 0.00960 0.00000 0.00000 0.00000 Cu3 0.01580 0.01700 0.01030 0.00000 0.00290 0.00000 Cu4 0.01600 0.01710 0.01370 0.00000 0.00350 0.00000 Cu5 0.01190 0.01850 0.01580 0.00000 0.00380 0.00000 Cu6 0.01460 0.01750 0.01320 0.00000 0.00540 0.00000 Cu7 0.01820 0.01710 0.00990 0.00000 0.00630 0.00000 Cu8 0.01860 0.01930 0.01340 0.00000 0.00670 0.00000 Cu9 0.01230 0.02470 0.01580 0.00000 0.00170 0.00000 F1 0.02100 0.02830 0.00540 0.00000 -0.00380 0.00000 F2 0.04000 0.02500 0.01770 0.00000 0.01550 0.00000 F3 0.03190 0.07380 0.01090 0.00000 0.00460 0.00000 F4 0.02290 0.07000 0.01300 0.00000 0.00340 0.00000 F5 0.02580 0.04400 0.02190 0.00000 0.00480 0.00000 F6 0.08280 0.04190 0.01840 0.00000 0.02400 0.00000 F7 0.04810 0.01990 0.02880 0.00000 -0.01800 0.00000 F10 0.17100 0.11690 0.07010 0.00000 0.08780 0.00000 F11 0.07330 0.03460 0.01480 0.00000 -0.02630 0.00000 F12 0.02560 0.01790 0.01410 -0.00300 0.00380 -0.00010 F13 0.03080 0.02000 0.02120 -0.00700 0.00860 -0.00520 F14 0.03710 0.02640 0.03860 0.00700 0.02390 0.01190 F15 0.07220 0.04620 0.03460 -0.03010 0.02530 -0.01510 F16 0.02310 0.04550 0.03340 -0.00400 0.00840 -0.01380