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=0.922 from Kragero, Norway Sample: Annealed at T = 700 C for t = 20 m Note: Occupancies calculated assuming complete Fe/Mn disorder ; _database_code_amcsd 0003865 _chemical_formula_sum '(Mn.783 Fe.141 Ti.032 Nb1.775 Ta.178 Ca.009) O6' _cell_length_a 14.380 _cell_length_b 5.745 _cell_length_c 5.088 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 420.335 _exptl_crystal_density_diffrn 5.466 _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 0.32071 0.25000 0.74100 0.00640 FeA 0.00000 0.32071 0.25000 0.13300 0.00640 TiA 0.00000 0.32071 0.25000 0.03200 0.00640 NbA 0.00000 0.32071 0.25000 0.02300 0.00640 TaA 0.00000 0.32071 0.25000 0.02800 0.00640 CaA 0.00000 0.32071 0.25000 0.00900 0.00640 NbB 0.16305 0.17880 0.73984 0.87600 0.00440 TaB 0.16305 0.17880 0.73984 0.07500 0.00440 MnB 0.16305 0.17880 0.73984 0.02100 0.00440 FeB 0.16305 0.17880 0.73984 0.00400 0.00440 O1 0.09720 0.10050 0.05970 1.00000 0.00910 O2 0.41810 0.11550 0.09570 1.00000 0.00940 O3 0.75620 0.12470 0.08970 1.00000 0.00690