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#$Date: 2025-02-14 16:18:12 +0200 (Fri, 14 Feb 2025) $
#$Revision: 297742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100002
loop_
_publ_author_name
'Nixon, D. E.'
'Parry, G. S.'
'Ubbelohde, A. R.'
_publ_section_title
;
 Order-disorder transformations in graphite nitrates
;
_journal_coden_ASTM              PRLAAZ
_journal_issue                   1426
_journal_name_full
;
 Proceedings of the Royal Society of London, Series A: Mathematical and
 Physical Sciences
;
_journal_page_first              324
_journal_page_last               339
_journal_paper_doi               10.1098/rspa.1966.0098
_journal_volume                  291
_journal_year                    1966
_chemical_formula_analytical     'C (H N O3)'
_chemical_formula_structural     C
_chemical_formula_sum            'C H N O3'
_chemical_name_mineral           'Graphite nitrate'
_chemical_name_systematic        Carbon
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   2.46
_cell_length_b                   2.46
_cell_length_c                   33.45
_cell_volume                     175.3
_cod_duplicate_entry             1000065
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_original_formula_sum        'C1 H1 N1 O3'
_cod_database_code               1100002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C0 6 c 0. 0. 0.05 1. 0 d
C2 C0 6 c 0. 0. 0.283 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
