#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014004.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_9014004
loop_
_publ_author_name
'Bucknum, M. J.'
'Castro, E. A.'
_publ_section_title
;
 The carbon allotrope hexagonite and its potential
 synthesis from cold compression of carbon nanotubes
;
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              775
_journal_page_last               781
_journal_paper_doi               10.1021/ct060003n
_journal_volume                  2
_journal_year                    2006
_chemical_compound_source        'hypothetical structure'
_chemical_formula_sum            C
_chemical_name_mineral           Carbon
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.89
_cell_length_b                   4.89
_cell_length_c                   3.88
_cell_formula_units_Z            10
_cell_volume                     80.349
_database_code_amcsd             0013020
_exptl_crystal_density_diffrn    2.482
_cod_database_code               9014004
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x,x-y,-z
-x+y,-x,-z
x-y,x,z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,z
-x+y,y,-z
x,y,-z
-x,-y,z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,z
-y,-x,-z
-y,x-y,-z
y,-x+y,z
-x+y,y,z
x-y,-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 0.66667 0.33333 0.18400
C2 0.50000 0.50000 0.34000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013020