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 = 300 C ; _database_code_amcsd 0008840 _chemical_compound_source 'Kragero, Norway' _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 14.4159 _cell_length_b 5.7593 _cell_length_c 5.0905 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 422.641 _exptl_crystal_density_diffrn 5.479 _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 0.31880 0.25000 0.79200 0.01580 Fe2+A 0.00000 0.31880 0.25000 0.13800 0.01580 Ti4+A 0.00000 0.31880 0.25000 0.07700 0.01580 Nb5+B 0.16270 0.17920 0.73750 0.89700 0.01240 Ta5+B 0.16270 0.17920 0.73750 0.08300 0.01240 Ca2+B 0.16270 0.17920 0.73750 0.00450 0.01240 Sn4+B 0.16270 0.17920 0.73750 0.00150 0.01240 Sc3+B 0.16270 0.17920 0.73750 0.00100 0.01240 W6+B 0.16270 0.17920 0.73750 0.00050 0.01240 O1 0.09840 0.09900 0.05550 1.00000 0.01800 O2 0.08290 0.38290 0.59670 1.00000 0.02050 O3 0.24490 0.12630 0.40900 1.00000 0.01730 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 0.01340 0.01780 0.01600 0.00000 0.00120 0.00000 Fe2+A 0.01340 0.01780 0.01600 0.00000 0.00120 0.00000 Ti4+A 0.01340 0.01780 0.01600 0.00000 0.00120 0.00000 Nb5+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020 Ta5+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020 Ca2+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020 Sn4+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020 Sc3+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020 W6+B 0.01160 0.01290 0.01260 0.00060 -0.00080 -0.00020 O1 0.01670 0.01890 0.01830 -0.00070 -0.00070 0.00130 O2 0.02450 0.02030 0.01680 0.00620 0.00000 0.00530 O3 0.02010 0.01680 0.01510 0.00020 0.00040 0.00530