#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004345.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_9004345
loop_
_publ_author_name
'Mace, H. A.'
'Peterson, R. C.'
_publ_section_title
;
 The crystal structure of fichtelite, a naturally occuring hydrocarbon
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              7
_journal_page_last               11
_journal_volume                  33
_journal_year                    1995
_chemical_formula_sum            'C19 H33'
_chemical_name_mineral           Fichtelite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.85
_cell_angle_gamma                90
_cell_length_a                   10.706
_cell_length_b                   7.458
_cell_length_c                   10.824
_cell_volume                     831.387
_exptl_crystal_density_diffrn    1.044
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5093'
_cod_original_cell_volume        831.388
_cod_database_code               9004345
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
C1 0.21850 0.44000 0.62330 ?
C2 0.22710 0.34700 0.75020 ?
C3 0.35960 0.37600 0.84110 ?
C4 0.39420 0.57300 0.86510 ?
C5 0.37430 0.67100 0.73540 ?
C6 0.40930 0.87000 0.75140 ?
C7 0.41890 0.95300 0.62560 ?
C8 0.29590 0.91900 0.51770 ?
C9 0.25950 0.71900 0.50460 ?
C10 0.24260 0.64500 0.63480 ?
C11 0.14230 0.69700 0.39250 ?
C12 0.16540 0.76600 0.26880 ?
C13 0.19090 0.96900 0.27800 ?
C14 0.31220 -0.00500 0.39200 ?
C15 0.20840 0.05800 0.15510 ?
C16 0.21200 0.26200 0.17200 ?
C17 0.09900 0.01600 0.04200 ?
C18 0.32150 0.65700 0.95750 ?
C19 0.12920 0.73200 0.66990 ?
H1 0.26900 0.40000 0.58200 0.08000
H2 0.88100 -0.08000 0.43900 0.04000
H3 0.79700 -0.29000 0.26800 0.08000
H4 0.13500 0.41600 0.78400 0.07000
H5 0.57400 -0.16500 0.20000 0.06000
H6 0.65300 -0.21300 0.07400 0.08000
H7 0.50600 0.07200 0.10600 0.04000
H8 0.44600 0.61500 0.68100 0.04000
H9 0.48600 0.87200 0.80000 0.07000
H10 0.66200 0.43800 0.20500 0.07000
H11 0.50100 0.39000 0.40000 0.15000
H12 0.52200 0.55000 0.37500 0.16000
H13 0.77200 0.48000 0.46000 0.02000
H14 0.34600 0.61300 0.47800 0.07000
H15 0.96900 0.27000 0.59600 0.12000
H16 0.12600 0.60300 0.37500 0.01000
H17 0.26600 0.68000 0.25400 0.12000
H18 0.89400 0.24100 0.80400 0.02000
H19 0.89200 0.50800 0.70400 0.04000
H20 0.34700 0.11000 0.38600 0.12000
H21 0.39200 0.89000 0.35200 0.13000
H22 0.69400 0.50200 0.85700 0.06000
H23 0.09500 0.92900 0.02800 0.01000
H24 0.14400 0.09000 0.96700 0.14000
H25 -0.01500 0.04000 0.04500 0.12000
H26 0.22800 0.30000 0.10900 0.03000
H27 0.26300 0.33600 0.22600 0.05000
H28 0.20200 0.62000 0.92200 0.16000
H29 0.33400 0.81000 0.98400 0.09000
H30 0.33700 0.62300 0.02600 0.04000
H31 0.10300 0.68900 0.74700 0.07000
H32 0.04800 0.71000 0.61700 0.08000
H33 0.13100 0.85000 0.69500 0.10000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.08400 0.05200 0.07100 -0.01100 0.01400 -0.00400
C2 0.07900 0.05500 0.08500 -0.00700 0.01000 0.01500
C3 0.09300 0.06500 0.07300 0.01500 0.02700 0.01400
C4 0.05600 0.06000 0.06300 0.00700 0.00900 -0.00200
C5 0.05500 0.06500 0.05700 0.00700 0.01500 -0.00300
C6 0.06900 0.06100 0.07000 -0.02000 0.00100 -0.00800
C7 0.05900 0.06400 0.07000 -0.01900 0.01100 -0.00400
C8 0.05300 0.05400 0.06100 -0.00400 0.01800 -0.00600
C9 0.05300 0.04400 0.05500 -0.00500 0.01000 -0.00600
C10 0.05500 0.04000 0.06600 -0.00300 0.00700 0.00300
C11 0.10300 0.03700 0.07300 -0.02300 0.00100 -0.00400
C12 0.08400 0.06100 0.05600 -0.00900 0.00200 -0.00200
C13 0.05100 0.06200 0.06400 0.00400 0.01700 -0.00300
C14 0.05800 0.06500 0.06100 -0.00800 0.01700 0.00000
C15 0.05700 0.10000 0.05700 0.00300 0.01500 0.01400
C16 0.15000 0.07400 0.07200 -0.04300 0.01000 0.02800
C17 0.11700 0.06400 0.09500 0.01300 0.02100 0.01500
C18 0.09900 0.08500 0.05800 0.01000 0.02900 0.00700
C19 0.04600 0.08500 0.07800 0.00400 0.02400 0.00800