#------------------------------------------------------------------------------
#$Date: 2016-03-07 22:32:55 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1483 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/17/20001733.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_20001733
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     H4CN2O
_chemical_formula_sum            'C2 H8 N4 O2'
_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                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   5.18958500
_cell_length_b                   5.18958500
_cell_length_c                   4.66847500
_cell_volume                     125.730
_cod_data_source_file            0999.cif
_cod_data_source_block           H4CN2O
_cod_original_cell_volume        125.730399862
_cod_chemical_formula_sum_orig   'H8 C2 N4 O2'
_tcod_database_code              20001733
_tcod_source_structure_database_id 0999
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0999
_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 0.500000 0.000000 0.307194 1
C C2 1 0.000000 0.500000 0.692806 1
H H3 1 0.223252 0.276748 0.273337 1
H H4 1 0.776748 0.723252 0.273337 1
H H5 1 0.276748 0.776748 0.726663 1
H H6 1 0.723252 0.223252 0.726663 1
H H7 1 0.340534 0.159466 0.944176 1
H H8 1 0.659466 0.840534 0.944176 1
H H9 1 0.159466 0.659466 0.055824 1
H H10 1 0.840534 0.340534 0.055824 1
N N11 1 0.342348 0.157652 0.161273 1
N N12 1 0.657652 0.842348 0.161273 1
N N13 1 0.157652 0.657652 0.838727 1
N N14 1 0.842348 0.342348 0.838727 1
O O15 1 0.500000 0.000000 0.583006 1
O O16 1 0.000000 0.500000 0.416994 1
