#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014453.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_9014453
loop_
_publ_author_name
'Gutt, C.'
'Asmussen, B.'
'Press, W.'
'Johnson, M. R.'
'Handa, Y. P.'
'Tse, J. S.'
_publ_section_title
;
 The structure of deuterated methane-hydrate
 Note: T = 2 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4713
_journal_page_last               4721
_journal_volume                  113
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C4 H46 O23'
_chemical_name_mineral           'Methane hydrate'
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.821
_cell_length_b                   11.821
_cell_length_c                   11.821
_cell_volume                     1651.820
_database_code_amcsd             0019136
_exptl_crystal_density_diffrn    0.930
_[local]_cod_cif_authors_sg_H-M  'P m 3 n'
_[local]_cod_chemical_formula_sum_orig 'O23 H46 C4'
_cod_database_code               9014453
loop_
_space_group_symop_operation_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2-z,1/2+y,1/2+x
1/2+y,1/2-x,1/2-z
1/2-x,1/2+z,1/2+y
1/2+z,1/2-y,1/2-x
1/2-y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2-z,1/2-y,1/2-x
1/2+y,1/2+x,1/2+z
1/2-x,1/2-z,1/2-y
1/2+z,1/2+y,1/2+x
1/2-y,1/2-x,1/2-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2+z,1/2-y,1/2+x
1/2-y,1/2+x,1/2-z
1/2+x,1/2-z,1/2+y
1/2-z,1/2+y,1/2-x
1/2+y,1/2-x,1/2+z
1/2-x,1/2-z,1/2+y
1/2+z,1/2+y,1/2-x
1/2-y,1/2-x,1/2+z
1/2+x,1/2+z,1/2-y
1/2-z,1/2-y,1/2+x
1/2+y,1/2+x,1/2-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 0.18410 0.18410 0.18410 1.00000 0.00920
O2 0.00000 0.31000 0.11540 1.00000 0.00570
O3 0.00000 0.50000 0.25000 1.00000 0.00760
H1 0.23140 0.23140 0.23140 0.50000 0.01700
H2 0.00000 0.43050 0.20070 0.50000 0.01500
H3 0.00000 0.38010 0.16140 0.50000 0.01200
H4 0.00000 0.31570 0.03490 0.50000 0.01800
H5 0.06730 0.26620 0.13730 0.50000 0.02400
H6 0.11770 0.22570 0.15820 0.50000 0.01900
CH4-1 0.00000 0.00000 0.00000 1.00000 ?
CH4-2 0.25000 0.50000 0.00000 1.00000 ?