data_global _chemical_name_mineral 'Columbite-(Fe)' loop_ _publ_author_name 'Tarantino S C' 'Zema M' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1291 _journal_page_last 1300 _publ_section_title ; Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution: A single-crystal X-ray diffraction study Sample: BRA n18 Qm=0.685 from S. Jose de Safira, Minas Gerais, Brazil Sample: Annealed at T = 600 C for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder ; _database_code_amcsd 0003852 _chemical_formula_sum '(Fe.264 Nb.633 Mn.07 Ta.034) O2' _cell_length_a 14.2445 _cell_length_b 5.7265 _cell_length_c 5.0789 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 414.292 _exptl_crystal_density_diffrn 5.553 _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 FeA 0.00000 0.32929 0.25000 0.62500 0.00740 NbA 0.00000 0.32929 0.25000 0.20700 0.00740 MnA 0.00000 0.32929 0.25000 0.16500 0.00740 TaA 0.00000 0.32929 0.25000 0.00300 0.00740 NbB 0.16285 0.17715 0.74782 0.84600 0.00620 FeB 0.16285 0.17715 0.74782 0.08300 0.00620 TaB 0.16285 0.17715 0.74782 0.04900 0.00620 MnB 0.16285 0.17715 0.74782 0.02200 0.00620 O1 0.09502 0.10630 0.07210 1.00000 0.00880 O2 0.41991 0.11684 0.09440 1.00000 0.00940 O3 0.75624 0.12194 0.08280 1.00000 0.00800