#------------------------------------------------------------------------------
#$Date: 2010-03-04 13:28:29 +0200 (Thu, 04 Mar 2010) $
#$Revision: 1132 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2103187-misaligned-loop.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103187
loop_
_publ_author_name
'Marsh, Richard E.'
'Kapon, Moshe'
'Hu, Shengzhi'
'Herbstein, Frank H.'
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C5 H5 N O'
_chemical_name_systematic        'Pyridine N-oxide'
_space_group_IT_number           92
_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.816
_cell_length_b                   5.816
_cell_length_c                   13.747
_[local]_cod_data_source_file    bm0047.cif
_[local]_cod_data_source_block   CSD_CIF_Table_26S
_[local]_cod_cif_authors_sg_H-M  'P41212   '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.1757(7) 0.1757(7) 0 0.0594(19)
N1 0.0140(8) 0.0140(8) 0 0.0379(16)
C2 0.0420(9) -0.17540(11) 0.0553(4) 0.0439(14)
C3 -0.1242(10) -0.3426(10) 0.0554(4) 0.0476(16)
C4 -0.3196(11) -0.3196(11) 0 0.0499(21)
H2 0.1930(111) -0.1698(105) 0.0920(48) 0.0573(164)
H3 -0.0914(76) -0.4784(108) 0.1071(45) 0.0484(166)
H4 -0.4246(177) -0.4246(177) 0 0.1785(754)
_[local]_cod_error_flag warnings
_[local]_cod_error_source original
_[local]_cod_depositor_comments
;

The coordinate loop of this CIF conatines spurious 0 that are most
likely to be wrong. A dummy tag, _atom_site_dummy, was inserted into
the loop tag list so that at least the atom site labels align
correctly.

Saulius Gra\<zulis
;
loop_
_atom_type_symbol
C
O
N
_cod_database_code 2103187
