#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012881.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_9012881
loop_
_publ_author_name
'Rawn, C. J.'
'Rondinone, A. J.'
'Chakoumakos, B. C.'
'Circone, S.'
'Stern, L. A.'
'Kirby, S. H.'
'Ishii, Y.'
_publ_section_title
;Neutron powder diffraction studies as a function of temperature of structure
 II hydrate formed from propane Sample: T = 12 K, C3H8*17D20
;
_journal_name_full               'Canadian Journal of Physics'
_journal_page_first              431
_journal_page_last               438
_journal_paper_doi               10.1139/p03-022
_journal_volume                  81
_journal_year                    2003
_chemical_formula_sum            'C3.024 H8.064 D34 O17'
_chemical_name_common            Clathrat
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.092
_cell_length_b                   17.092
_cell_length_c                   17.092
_cell_formula_units_Z            8
_cell_volume                     4993.196
_diffrn_ambient_temperature      12
_exptl_crystal_density_diffrn    1.024
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'C3.024 H8.064 O17 D34'
_cod_database_code               9012881
loop_
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x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+z,1/2-x,1/4+y
3/4+z,-x,3/4+y
1/4+z,1/2-x,3/4+y
1/4+z,-x,1/4+y
3/4-y,1/2+z,1/4-x
3/4-y,+z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,+z,1/4-x
3/4+x,1/2-y,1/4+z
3/4+x,-y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,-y,1/4+z
3/4-z,1/2+x,1/4-y
3/4-z,+x,3/4-y
1/4-z,1/2+x,3/4-y
1/4-z,+x,1/4-y
3/4+y,1/2-z,1/4+x
3/4+y,-z,3/4+x
1/4+y,1/2-z,3/4+x
1/4+y,-z,1/4+x
3/4-x,1/2+y,1/4-z
3/4-x,+y,3/4-z
1/4-x,1/2+y,3/4-z
1/4-x,+y,1/4-z
1/2+x,3/4-z,1/4-y
1/2+x,1/4-z,3/4-y
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1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
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1/2+y,3/4-x,1/4-z
1/2+y,1/4-x,3/4-z
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1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
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x,1/2+z,1/2+y
x,+z,+y
1/2+x,1/2+z,+y
1/2+x,+z,1/2+y
-z,1/2-y,1/2-x
-z,-y,-x
1/2-z,1/2-y,-x
1/2-z,-y,1/2-x
y,1/2+x,1/2+z
y,+x,+z
1/2+y,1/2+x,+z
1/2+y,+x,1/2+z
-x,1/2-z,1/2-y
-x,-z,-y
1/2-x,1/2-z,-y
1/2-x,-z,1/2-y
z,1/2+y,1/2+x
z,+y,+x
1/2+z,1/2+y,+x
1/2+z,+y,1/2+x
-y,1/2-x,1/2-z
-y,-x,-z
1/2-y,1/2-x,-z
1/2-y,-x,1/2-z
3/4+z,1/4+x,1/2-y
3/4+z,3/4+x,-y
1/4+z,1/4+x,-y
1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,+x
1/4-y,1/4-z,+x
1/4-y,3/4-z,1/2+x
3/4+x,1/4+y,1/2-z
3/4+x,3/4+y,-z
1/4+x,1/4+y,-z
1/4+x,3/4+y,1/2-z
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,+y
1/4-z,1/4-x,+y
1/4-z,3/4-x,1/2+y
3/4+y,1/4+z,1/2-x
3/4+y,3/4+z,-x
1/4+y,1/4+z,-x
1/4+y,3/4+z,1/2-x
3/4-x,1/4-y,1/2+z
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1/4-x,3/4-y,1/2+z
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y,3/4-z,3/4-x
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1/2+y,3/4-z,1/4-x
1/2+y,1/4-z,3/4-x
-x,3/4+y,3/4+z
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1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
z,3/4-x,3/4-y
z,1/4-x,1/4-y
1/2+z,3/4-x,1/4-y
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1/2-y,3/4+z,1/4+x
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3/4-x,1/2+z,1/4-y
3/4-x,+z,3/4-y
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3/4-y,1/2+x,1/4-z
3/4-y,+x,3/4-z
1/4+x,1/2-z,3/4+y
1/4+x,-z,1/4+y
3/4+x,1/2-z,1/4+y
3/4+x,-z,3/4+y
1/4-z,1/2+y,3/4-x
1/4-z,+y,1/4-x
3/4-z,1/2+y,1/4-x
3/4-z,+y,3/4-x
1/4+y,1/2-x,3/4+z
1/4+y,-x,1/4+z
3/4+y,1/2-x,1/4+z
3/4+y,-x,3/4+z
3/4-x,3/4-z,y
3/4-x,1/4-z,1/2+y
1/4-x,3/4-z,1/2+y
1/4-x,1/4-z,y
3/4+z,3/4+y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4-y,3/4-x,z
3/4-y,1/4-x,1/2+z
1/4-y,3/4-x,1/2+z
1/4-y,1/4-x,z
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3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
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3/4-z,3/4-y,x
3/4-z,1/4-y,1/2+x
1/4-z,3/4-y,1/2+x
1/4-z,1/4-y,x
3/4+y,3/4+x,-z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,-x,-y
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
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-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-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
C10 0.41820 0.33130 0.42030 0.04200 0.02810
C11 0.39270 0.40140 0.37400 0.04200 0.02810
C12 0.31810 0.39220 0.33070 0.04200 0.02810
H13 0.47000 0.33900 0.45200 0.04200 0.02810
H14 0.36700 0.31900 0.46200 0.04200 0.02810
H15 0.41900 0.28100 0.38100 0.04200 0.02810
H16 0.38900 0.45300 0.41300 0.04200 0.02810
H17 0.44000 0.41500 0.33200 0.04200 0.02810
H18 0.27100 0.37900 0.37300 0.04200 0.02810
H19 0.32300 0.34200 0.29100 0.04200 0.02810
H20 0.30300 0.44500 0.29700 0.04200 0.02810
O1 0.18230 0.18230 0.36930 1.00000 0.01520
O2 0.21870 0.21870 0.21870 1.00000 0.01520
O3 0.12500 0.12500 0.12500 1.00000 0.01520
D4 -0.01630 -0.02100 0.14900 0.50000 0.04200
D5 0.14530 0.14530 0.36900 0.50000 0.04200
D6 0.19200 0.19200 0.31600 0.50000 0.04200
D7 0.20800 0.20800 0.27000 0.50000 0.04200
D8 0.16000 0.16000 0.16000 0.50000 0.04200
D9 0.18300 0.18300 0.18300 0.50000 0.04200
_database_code_amcsd 0012175
