data_global _chemical_name_mineral 'Columbite-(Mn)' 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: KRA n4 Qm=0.742 from Kragero, Norway Sample: Annealed at T = 530 C for t = 92 h Note: Occupancies calculated assuming complete Fe/Mn disorder ; _database_code_amcsd 0003862 _chemical_formula_sum 'Mn.786 Nb1.775 Fe.14 Ta.178 Ti.032 Ca.008 O6' _cell_length_a 14.334 _cell_length_b 5.737 _cell_length_c 5.096 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 419.065 _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 MnA 0.00000 0.32200 0.25000 0.64800 0.00980 NbA 0.00000 0.32200 0.25000 0.12300 0.00980 FeA 0.00000 0.32200 0.25000 0.11600 0.00980 TaA 0.00000 0.32200 0.25000 0.04400 0.00980 TiA 0.00000 0.32200 0.25000 0.02800 0.00980 CaA 0.00000 0.32200 0.25000 0.00800 0.00980 NbB 0.16367 0.17764 0.74094 0.82600 0.00760 MnB 0.16367 0.17764 0.74094 0.06900 0.00760 TaB 0.16367 0.17764 0.74094 0.06700 0.00760 FeB 0.16367 0.17764 0.74094 0.01200 0.00760 TiB 0.16367 0.17764 0.74094 0.00200 0.00760 O1 0.09620 0.10370 0.06270 1.00000 0.01350 O2 0.41910 0.11550 0.09280 1.00000 0.01250 O3 0.75668 0.12330 0.08910 1.00000 0.01020