data_global _chemical_name_mineral 'Columbite-(Fe)' loop_ _publ_author_name 'Tarantino S C' 'Zema M' 'Pistorino M' 'Domeneghetti M C' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 30 _journal_year 2003 _journal_page_first 590 _journal_page_last 598 _publ_section_title ; High-temperature X-ray investigation of natural columbites Note: sample BRA3 at T = 300 C ; _database_code_amcsd 0008843 _chemical_compound_source 'San Jose de Safira, Minas Gerais, Brazil' _chemical_formula_sum 'Fe.747 Mn.215 Ti.027 Nb1.894 Ta.094 W.003 Sc.003 Ca.001 Sn.001 O6' _cell_length_a 14.3191 _cell_length_b 5.7482 _cell_length_c 5.0713 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 417.414 _exptl_crystal_density_diffrn 5.484 _symmetry_space_group_name_H-M 'P b c n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-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_occupancy _atom_site_U_iso_or_equiv Fe2+A 0.00000 0.32830 0.25000 0.74700 0.02130 Mn2+A 0.00000 0.32830 0.25000 0.21500 0.02130 Ti4+A 0.00000 0.32830 0.25000 0.02700 0.02130 Nb5+B 0.16170 0.17970 0.74560 0.94700 0.01700 Ta5+B 0.16170 0.17970 0.74560 0.04700 0.01700 W6+B 0.16170 0.17970 0.74560 0.00150 0.01700 Sc3+B 0.16170 0.17970 0.74560 0.00150 0.01700 Ca2+B 0.16170 0.17970 0.74560 0.00050 0.01700 Sn4+B 0.16170 0.17970 0.74560 0.00050 0.01700 O1 0.09680 0.10290 0.06750 1.00000 0.02170 O2 0.08190 0.38280 0.59720 1.00000 0.02260 O3 0.24440 0.12480 0.41630 1.00000 0.02170 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 Fe2+A 0.01950 0.01600 0.02840 0.00000 -0.00050 0.00000 Mn2+A 0.01950 0.01600 0.02840 0.00000 -0.00050 0.00000 Ti4+A 0.01950 0.01600 0.02840 0.00000 -0.00050 0.00000 Nb5+B 0.01690 0.01250 0.02160 -0.00010 -0.00020 -0.00010 Ta5+B 0.01690 0.01250 0.02160 -0.00010 -0.00020 -0.00010 W6+B 0.01690 0.01250 0.02160 -0.00010 -0.00020 -0.00010 Sc3+B 0.01690 0.01250 0.02160 -0.00010 -0.00020 -0.00010 Ca2+B 0.01690 0.01250 0.02160 -0.00010 -0.00020 -0.00010 Sn4+B 0.01690 0.01250 0.02160 -0.00010 -0.00020 -0.00010 O1 0.02130 0.01940 0.02430 -0.00310 0.00030 0.00280 O2 0.02390 0.02120 0.02280 0.00040 0.00080 -0.00060 O3 0.02420 0.01710 0.02380 -0.00140 0.00170 0.00180