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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011076
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 N4 O2 Pt'
_chemical_name_mineral           Pt(NCO)2(C12H12N2)
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.722
_cell_length_b                   11.889
_cell_length_c                   6.688
_cell_volume                     1488.654
_exptl_crystal_density_diffrn    2.013
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8864'
_[local]_cod_chemical_formula_sum_orig 'Pt N4 C14 O2'
_cod_database_code               9011076
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt 0.00000 0.54260 0.25000 0.03390
N1 0.06930 0.41390 0.25000 0.03600
C1 0.14060 0.42370 0.25000 0.05070
C2 0.18400 0.32930 0.25000 0.06260
C3 0.15510 0.22270 0.25000 0.05210
C4 0.08060 0.21400 0.25000 0.04280
C5 0.03950 0.30990 0.25000 0.03900
C6 0.20150 0.11880 0.25000 0.07550
N2 0.07480 0.66060 0.25000 0.06360
C7 0.09990 0.74900 0.25000 0.04920
O 0.12970 0.84080 0.25000 0.09200