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#$Date: 2016-02-18 13:08:31 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011580.cif $
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#
# 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_9011580
loop_
_publ_author_name
'David, W. I. F.'
'Ibberson, R. M.'
'Matthewman, J. C.'
'Prassides, K.'
'Dennis, T. J. S.'
'Hare, J. P.'
'Kroto, H. W.'
'Taylor, R.'
'Walton, D. R. M.'
_publ_section_title
;
 Crystal structure and bonding of ordered C60
 Locality: synthetic
 Sample: at T = 5 K
 Note: phase: carbon C60
;
_journal_name_full               Nature
_journal_page_first              147
_journal_page_last               149
_journal_paper_doi               10.1038/353147a0
_journal_volume                  353
_journal_year                    1991
_chemical_formula_sum            C60
_chemical_name_mineral           Buckminsterfullerene
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.04078
_cell_length_b                   14.04078
_cell_length_c                   14.04078
_cell_volume                     2768.049
_database_code_amcsd             0014679
_diffrn_ambient_temperature      5
_exptl_crystal_density_diffrn    1.729
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9011580
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C11 0.22940 -0.03250 0.10100 0.00380
C12 0.24670 -0.05400 0.00610 0.00380
C21 0.20810 0.06460 0.12890 0.00380
C22 0.20660 -0.14010 -0.03600 0.00380
C23 0.17100 -0.09630 0.15900 0.00380
C34 0.22360 0.11220 -0.03710 0.00380
C24 0.24390 0.01920 -0.06360 0.00380
C31 0.20530 0.13490 0.06160 0.00380
C32 0.15030 -0.20170 0.02020 0.00380
C33 0.13230 -0.17930 0.11860 0.00380