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=0.674 from Kragero, Norway Sample: Annealed at T = 500 C for t = 15 h Note: Occupancies calculated assuming complete Fe/Mn disorder ; _database_code_amcsd 0003861 _chemical_formula_sum 'Mn.786 Fe.142 Nb1.775 Ta.178 Ti.03 Ca.008 O6' _cell_length_a 14.344 _cell_length_b 5.739 _cell_length_c 5.105 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 420.245 _exptl_crystal_density_diffrn 5.468 _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 0.32241 0.25000 0.61200 0.00970 FeA 0.00000 0.32241 0.25000 0.11000 0.00970 NbA 0.00000 0.32241 0.25000 0.16700 0.00970 TaA 0.00000 0.32241 0.25000 0.04200 0.00970 TiA 0.00000 0.32241 0.25000 0.02600 0.00970 CaA 0.00000 0.32241 0.25000 0.00800 0.00970 NbB 0.16371 0.17733 0.74098 0.80400 0.00760 MnB 0.16371 0.17733 0.74098 0.08700 0.00760 TaB 0.16371 0.17733 0.74098 0.06800 0.00760 FeB 0.16371 0.17733 0.74098 0.01600 0.00760 TiB 0.16371 0.17733 0.74098 0.00200 0.00760 O1 0.09590 0.10410 0.06320 1.00000 0.01400 O2 0.41880 0.11630 0.09270 1.00000 0.01240 O3 0.75630 0.12340 0.08880 1.00000 0.01100