#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# 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_9011245
loop_
_publ_author_name
'Marsh, R. E.'
'Herbstein, F. H.'
_publ_section_title
;
 More space group changes
 Sample: T = 153 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              77
_journal_page_last               88
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'C3 N'
_chemical_name_mineral           C12H14N4
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                89.87
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.635
_cell_length_b                   26.353
_cell_length_c                   6.089
_cell_volume                     2187.913
_[local]_cod_data_source_file    08977.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'F d d 2 1 1'
_[local]_cod_chemical_formula_sum_orig 'N C3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N14 0.29090 -0.11270 0.05230
N23 -0.00860 -0.06250 -0.31050
C17 0.04690 -0.01570 0.00430
C28 0.06280 -0.05400 -0.15000
C39 0.14650 -0.08520 -0.13520
C410 0.21230 -0.07710 0.03220
C511 0.19950 -0.03820 0.18180
C612 0.11680 -0.00820 0.16920