#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:56:43 +0200 (Mon, 07 Mar 2016) $
#$Revision: 677 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000935.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_20000935
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Kim, Chiho'
'Sharma, Vinit'
'Pilania, Ghanshyam'
'Ramprasad, Rampi'
_publ_section_title
;
 A polymer dataset for accelerated property prediction and design
;
_journal_name_full               'Sci. Data'
_journal_page_first              160012
_journal_paper_doi               10.1038/sdata.2016.12
_journal_volume                  3
_journal_year                    2016
_chemical_formula_structural     H3C3NO2
_chemical_formula_sum            'C6 H6 N2 O4'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                91.99362185
_cell_angle_beta                 92.74036951
_cell_angle_gamma                108.83627507
_cell_formula_units_Z            2
_cell_length_a                   3.60737311
_cell_length_b                   5.14872474
_cell_length_c                   7.86330990
_cell_volume                     137.874
_cod_data_source_file            0157.cif
_cod_data_source_block           H3C3NO2
_cod_original_cell_volume        137.873511176
_cod_chemical_formula_sum_orig   'H6 C6 N2 O4'
_tcod_database_code              20000935
_tcod_source_structure_database_id 0157
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0157
_tcod_source_structure_database_version 1.2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1 0.669247 0.259017 0.801899 1
C C2 1 0.169244 0.759017 0.301899 1
C C3 1 0.444989 0.973773 0.856751 1
C C4 1 0.944988 0.473773 0.356752 1
C C5 1 0.312357 0.749982 0.125308 1
C C6 1 0.812359 0.249982 0.625309 1
H H7 1 0.925338 0.342687 0.891811 1
H H8 1 0.425336 0.842688 0.391811 1
H H9 1 0.504958 0.400767 0.816428 1
H H10 1 0.004955 0.900766 0.316428 1
H H11 1 0.306232 0.144348 0.081268 1
H H12 1 0.806232 0.644348 0.581269 1
N N13 1 0.310033 0.964915 0.021956 1
N N14 1 0.810034 0.464916 0.521955 1
O O15 1 0.392003 0.761648 0.768855 1
O O16 1 0.892001 0.261647 0.268855 1
O O17 1 0.444350 0.567806 0.078319 1
O O18 1 0.944352 0.067806 0.578320 1
