[Wien] ROTDEF-error

[Daniel Meljanac]

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

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