Hi, we are trying to create a feff.inp file for the octahedral core of the monoclinic beta-Ga2O3 structure. If we enter '12' as space group, there are some atoms missing. However, if we use the symbolic 'c 2/m', everything is fine. This occurs with TkAtoms, as well as with the Atoms implementation in Artemis 0.8.007. I haven't tried Webatoms yet, but I assume it'll be the same. The .cif-file for b-Ga2O3 is included. Any clues ? Cheers, dominik First octahedron with 'c 2/m' as space group index: [...] ATOMS * this list contains 16 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ga2 0.00000 0 -1.93032 0.00000 0.14228 2 O3 1.93556 1 0.06926 1.51855 -1.20114 2 O1 1.93740 2 0.06926 -1.51855 -1.20114 2 O1 1.93740 3 1.99294 0.00000 0.22127 2 O2 2.00519 4 0.17363 1.51855 1.40203 2 O2 2.07409 5 0.17363 -1.51855 1.40203 2 O2 2.07409 6 0.00000 3.03710 0.00000 1 Ga2 3.03710 7 [...] END The same, with '12' as space group index. Please note the missing O2 in the first octahedron. There are also some other missing atoms: [...] ATOMS * this list contains 12 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ga2 0.00000 0 -1.93032 0.00000 0.14228 2 O3 1.93556 1 0.06926 1.51855 -1.20114 2 O1 1.93740 2 0.06926 -1.51855 -1.20114 2 O1 1.93740 3 0.17363 1.51855 1.40203 2 O2 2.07409 4 0.17363 -1.51855 1.40203 2 O2 2.07409 5 0.00000 3.03710 0.00000 1 Ga2 3.03710 6 [...] END -- Dipl.-Ing. Dominik Samuelis samuelis@pc.rwth-aachen.de Physikalische Chemie I RWTH Aachen University Phone: +49-241-80-94840 Fax: +49-241-80-92128 Landoltweg 2 52056 Aachen Germany data_83645-ICSD _audit_creation_date 107-01-11 _audit_creation_method 'generated by RETRIEVE 2.0' _database_code_ICSD 83645 _chemical_name_systematic 'Gallium oxide - $-beta' _chemical_formula_structural 'Ga2 O3' _chemical_formula_sum 'Ga2 O3' _publ_section_title 'A reinvestigation of $-beta-gallium oxide' loop_ _publ_author_name 'Ahman, J' 'Svensson, G' 'Albertsson, J' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 52 _journal_year 1996 _journal_page_first 1336 _journal_page_last 1338 _cell_length_a 12.214(3) _cell_length_b 3.0371(9) _cell_length_c 5.7981(9) _cell_angle_alpha 90 _cell_angle_beta 103.83(2) _cell_angle_gamma 90 _cell_volume 208.8 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ga3+ 3.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ga1 Ga3+ 4 i 0.09050(2) 0. 0.79460(5) 1. 0 d Ga2 Ga3+ 4 i 0.15866(2) 0.5 0.31402(5) 1. 0 d O1 O2- 4 i 0.1645(2) 0. 0.1098(3) 1. 0 d O2 O2- 4 i 0.1733(2) 0. 0.5632(4) 1. 0 d O3 O2- 4 i -0.0041(2) 0.5 0.2566(3) 1. 0 d _refine_ls_R_factor_all 0.022