data_global _chemical_name_mineral 'Manganocolumbite' loop_ _publ_author_name 'Tarantino S C' 'Zema M' 'Pistorino M' 'Domeneghetti M C' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 30 _journal_year 2003 _journal_page_first 590 _journal_page_last 598 _publ_section_title ; High-temperature X-ray investigation of natural columbites Note: sample KRA5 at T = 600 C Sample: Kragero, Norway ; _database_code_amcsd 0008841 _chemical_formula_sum 'Mn.792 Fe.138 Ti.077 Nb1.794 Ta.166 Ca.009 Sn.003 Sc.002 W.001 O6' _cell_length_a 14.4508 _cell_length_b 5.7741 _cell_length_c 5.1025 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 425.754 _exptl_crystal_density_diffrn 5.439 _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 Mn2+A 0.00000 0.31710 0.25000 0.79200 0.02350 Fe2+A 0.00000 0.31710 0.25000 0.13800 0.02350 Ti4+A 0.00000 0.31710 0.25000 0.07700 0.02350 Nb5+B 0.16280 0.17940 0.73630 0.89700 0.01760 Ta5+B 0.16280 0.17940 0.73630 0.08300 0.01760 Ca2+B 0.16280 0.17940 0.73630 0.00450 0.01760 Sn4+B 0.16280 0.17940 0.73630 0.00150 0.01760 Sc3+B 0.16280 0.17940 0.73630 0.00100 0.01760 W6+B 0.16280 0.17940 0.73630 0.00050 0.01760 O1 0.09810 0.09940 0.05360 1.00000 0.02420 O2 0.08290 0.38380 0.59690 1.00000 0.02710 O3 0.24460 0.12520 0.40770 1.00000 0.02520 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn2+A 0.02100 0.02600 0.02360 0.00000 0.00110 0.00000 Fe2+A 0.02100 0.02600 0.02360 0.00000 0.00110 0.00000 Ti4+A 0.02100 0.02600 0.02360 0.00000 0.00110 0.00000 Nb5+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030 Ta5+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030 Ca2+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030 Sn4+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030 Sc3+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030 W6+B 0.01720 0.01800 0.01770 0.00010 -0.00080 -0.00030 O1 0.02630 0.02110 0.02530 0.00060 0.00300 0.00290 O2 0.03510 0.01980 0.02640 0.00430 -0.00330 -0.00280 O3 0.02730 0.02490 0.02330 -0.00190 0.00160 -0.00160