#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010291.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_9010291
loop_
_publ_author_name
'Echigo, T.'
'Kimata, M.'
'Maruoka, T.'
_publ_section_title
;
 Crystal-chemical and carbon-isotopic characteristics of karpatite (C24H12) from
 the Picacho Peak Area, San Benito County, California: Evidences for the
 hydrothermal formation
 Locality: Picacho Peak Area, San Benito County, California, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1262
_journal_page_last               1269
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'C2 H'
_[local]_cod_chemical_formula_sum_orig 'C2 H1'
_chemical_name_mineral           Carpathite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.79
_cell_angle_gamma                90
_cell_length_a                   16.094
_cell_length_b                   4.690
_cell_length_c                   10.049
_cell_volume                     709.119
_[local]_cod_data_source_file    04410.cif
_[local]_cod_data_source_block   global
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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 -0.11918 -0.40560 0.03800 0.05167
C2 -0.11210 -0.48000 0.17710 0.06307
C3 -0.04970 -0.36200 0.29250 0.06675
C4 0.01212 -0.15890 0.27700 0.05307
C5 0.08020 -0.03470 0.39490 0.06637
C6 0.13760 0.15960 0.37600 0.06624
C7 0.13206 0.24550 0.23790 0.05180
C8 0.19130 0.45030 0.21710 0.06345
C9 0.18360 0.52660 0.08270 0.06269
C10 -0.05971 -0.20260 0.01830 0.04331
C11 0.00580 -0.08030 0.13760 0.04255
C12 0.06586 0.12070 0.12010 0.04179
H2 -0.15410 -0.62100 0.19000 0.08106
H3 -0.04620 -0.41000 0.39100 0.09626
H5 0.08450 -0.08500 0.49200 0.09499
H6 0.18580 0.24800 0.46300 0.09119
H8 0.24080 0.53000 0.30700 0.11019
H9 0.22520 0.66700 0.06900 0.07219
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 0.04900 0.04920 0.05900 0.00760 0.02180 0.00450
C2 0.06800 0.05400 0.08000 0.00750 0.04200 0.01210
C3 0.08400 0.06300 0.06800 0.01820 0.04700 0.02100
C4 0.06800 0.05050 0.04520 0.01780 0.02560 0.00680
C5 0.08500 0.07300 0.03900 0.02000 0.01820 0.00310
C6 0.07100 0.07000 0.05000 0.00910 0.01180 -0.00100
C7 0.05100 0.05480 0.04680 0.00960 0.01360 -0.00040
C8 0.05000 0.05800 0.07900 0.00340 0.01800 -0.01070
C9 0.05200 0.05400 0.08800 -0.00140 0.03190 -0.00400
C10 0.04200 0.03350 0.05700 0.00860 0.02110 0.00640
C11 0.05040 0.04190 0.04400 0.01330 0.02730 0.00770
C12 0.04070 0.04230 0.03900 0.01220 0.01050 0.00350
_cod_database_code 9010291