#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:18:40 +0200 (Mon, 07 Mar 2016) $
#$Revision: 729 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000987.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_20000987
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     H3CNO2
_chemical_formula_sum            'C2 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                93.41869158
_cell_angle_beta                 93.20061126
_cell_angle_gamma                94.37442904
_cell_formula_units_Z            2
_cell_length_a                   4.02904017
_cell_length_b                   4.26596945
_cell_length_c                   5.95376740
_cell_volume                     101.665
_cod_data_source_file            0209.cif
_cod_data_source_block           H3CNO2
_cod_original_cell_volume        101.664665432
_cod_chemical_formula_sum_orig   'H6 C2 N2 O4'
_tcod_database_code              20000987
_tcod_source_structure_database_id 0209
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0209
_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 0.189429 0.099188 0.222758 1
C C2 1 0.689560 0.599116 0.722848 1
H H3 1 0.395940 0.963765 0.266886 1
H H4 1 0.896089 0.463766 0.767093 1
H H5 1 0.220345 0.167934 0.669333 1
H H6 1 0.720282 0.668024 0.169436 1
H H7 1 0.078491 0.042520 0.053778 1
H H8 1 0.578724 0.542275 0.553844 1
N N9 1 0.096676 0.959985 0.601843 1
N N10 1 0.596670 0.460069 0.101933 1
O O11 1 0.939215 0.069243 0.375302 1
O O12 1 0.439288 0.569275 0.875342 1
O O13 1 0.820706 0.934753 0.738145 1
O O14 1 0.320650 0.434809 0.238191 1
