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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013391.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_9013391
loop_
_publ_author_name
'Donohue, J.'
'Goodman, S. H.'
_publ_section_title
;
 The crystal structure of adamantane:
 An example of a false minimum in least squares
 Note: low temperature phase
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              352
_journal_page_last               354
_journal_volume                  22
_journal_year                    1967
_chemical_formula_structural     C10H16
_chemical_formula_sum            'C5 H8'
_chemical_name_common            Adamantane
_chemical_name_mineral           Adamantane
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.60
_cell_length_b                   6.60
_cell_length_c                   8.81
_cell_volume                     383.764
_exptl_crystal_density_diffrn    1.179
_cod_database_code               9013391
_amcsd_database_code             AMCSD#0009239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,1/2+z
y,-x,-z
1/2-x,1/2+y,1/2-z
-x,-y,z
1/2+y,1/2+x,1/2+z
-y,x,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 -0.02960 0.18700 0.09990
C2 0.15800 0.21870 -0.00090
C3 0.00000 0.00000 0.20060
H1 -0.05400 0.31700 0.16400
H2 0.14100 0.01700 0.26700
H3 0.29000 0.23700 0.07000
H4 0.12900 0.35400 -0.06400