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=0.960 from Kragero, Norway Sample: Annealed at T = 800 C for t = 15 m Note: Occupancies calculated assuming complete Fe/Mn disorder ; _database_code_amcsd 0003866 _chemical_formula_sum 'Mn.783 Fe.14 Ti.033 Ta.179 Ca.009 Nb1.774 O6' _cell_length_a 14.380 _cell_length_b 5.750 _cell_length_c 5.084 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 420.371 _exptl_crystal_density_diffrn 5.467 _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 0.32024 0.25000 0.76100 0.00630 FeA 0.00000 0.32024 0.25000 0.13600 0.00630 TiA 0.00000 0.32024 0.25000 0.03300 0.00630 TaA 0.00000 0.32024 0.25000 0.02300 0.00630 CaA 0.00000 0.32024 0.25000 0.00900 0.00630 NbA 0.00000 0.32024 0.25000 0.00400 0.00630 NbB 0.16278 0.17929 0.73941 0.88500 0.00410 TaB 0.16278 0.17929 0.73941 0.07800 0.00410 MnB 0.16278 0.17929 0.73941 0.01100 0.00410 FeB 0.16278 0.17929 0.73941 0.00200 0.00410 O1 0.09794 0.09990 0.05820 1.00000 0.00800 O2 0.41751 0.11580 0.09610 1.00000 0.00870 O3 0.75611 0.12550 0.09010 1.00000 0.00620