Dear Users, I am getting ROTDEF - Error after running DSTART. In the Userguide it says that "This indicates that in your case.struct file either the positions of equivalent atoms are not specified correctly (only positive coordinates allowed!!) or the symmetry operations are wrong." But I used the input data from a .cif file, which I am attaching.
I don't know how to fix the problem. Could it be that something is wrong in the .cif file, or I am doing something wrong? Could anybody help me please?Thanks in advance. Best regards, Daniel Meljanac #(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved. data_16331-ICSD _database_code_ICSD 16331 _audit_creation_date 1980-01-01 _audit_update_record 2006-04-01 _chemical_name_systematic 'Silicon oxide - alpha' _chemical_formula_structural 'Si O2' _chemical_formula_sum 'O2 Si1' _chemical_name_structure_type Quartz,low _chemical_name_mineral 'Quartz low' _exptl_crystal_density_diffrn 2.64 _cell_measurement_temperature 293. #Default value included by FIZ Karlsruhe _cell_measurement_pressure 101.325 #Default value included by FIZ Karlsruhe _publ_section_title 'Structure determination of alpha-quartz up to 68*10exp8 Pa' loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica B (24,1968-38,1982)' 1979 35 550 555 ACBCAR loop_ _publ_author_name 'd'Amour, H.' 'Denner, W.' 'Schulz, H.' _cell_length_a 4.921(1) _cell_length_b 4.921(1) _cell_length_c 5.400(4) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 113.25 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P 32 2 1' _symmetry_Int_Tables_number 154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x, -x+y, -z+2/3' 2 'x-y, -y, -z+1/3' 3 'y, x, -z' 4 '-x+y, -x, z+1/3' 5 '-y, x-y, z+2/3' 6 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Si4+ 4 O2- -2 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_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Si1 Si4+ 3 a 0.472(2) 0 0.6667 0.7(3) 1. 0 O1 O2- 6 c 0.408(4) 0.265(4) 0.786(2) 1.0(5) 1. 0 #End of data_16331-ICSD -- Daniel Meljanac Rudjer Boskovic Institute Division of Materials Physics Laboratory for thin films Bijenicka 54 HR-10000 Zagreb, Croatia e-mail: dmeljan at irb.hr phone: +385 1 4561 111 (internal 1825) fax: +385 1 4680 114 -------------- next part -------------- A non-text attachment was scrubbed... Name: MyBaseFileName6546.cif Type: chemical/x-cif Size: 1771 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100713/acdd95fa/attachment.bin>