data_global _chemical_name_mineral 'Tantite' loop_ _publ_author_name 'Stephenson N C' 'Roth R S' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 3 _journal_year 1971 _journal_page_first 145 _journal_page_last 153 _publ_section_title ; The crystal structure of the high temperature form of Ta2O2 ; _database_code_amcsd 0013292 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Ta2.94 Sc.06) O7.5' _cell_length_a 3.810 _cell_length_b 3.810 _cell_length_c 35.764 _cell_angle_alpha 90 _cell_angle_beta 90. _cell_angle_gamma 90 _cell_volume 519.154 _exptl_crystal_density_diffrn 8.376 _symmetry_space_group_name_H-M 'I 1 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-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 TaM1 0.00500 -0.00597 0.04568 0.98000 ? ScM1 0.00500 -0.00597 0.04568 0.02000 ? TaM2 -0.00220 0.49419 0.12514 0.98000 ? ScM2 -0.00220 0.49419 0.12514 0.02000 ? TaM3 0.48130 0.49882 0.20453 0.98000 ? ScM3 0.48130 0.49882 0.20453 0.02000 ? O1 0.93300 0.50100 0.18090 1.00000 0.00317 O2 0.96900 0.48800 0.07120 1.00000 0.00975 O3 0.42900 0.49200 0.13830 1.00000 0.00114 O4 0.54400 -0.00700 0.05260 1.00000 0.00494 O5 0.45800 -0.00600 0.19640 1.00000 0.02748 O6 0.14600 0.48700 0.24200 1.00000 0.01798 O7 0.13600 0.25000 0.00000 0.50000 0.01279 O8 0.00500 0.99600 0.11220 1.00000 0.01760 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 TaM1 0.01390 0.01713 0.00648 0.00390 -0.00387 0.00193 ScM1 0.01390 0.01713 0.00648 0.00390 -0.00387 0.00193 TaM2 0.02339 0.01169 0.00713 -0.00007 -0.00752 0.00228 ScM2 0.02339 0.01169 0.00713 -0.00007 -0.00752 0.00228 TaM3 0.02522 0.00206 0.00778 0.00338 -0.01139 0.00207 ScM3 0.02522 0.00206 0.00778 0.00338 -0.01139 0.00207