#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:18:18 +0200 (Mon, 07 Mar 2016) $
#$Revision: 728 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000986.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_20000986
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     H3C2NO2
_chemical_formula_sum            'C4 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                87.85905458
_cell_angle_beta                 78.37392919
_cell_angle_gamma                85.36398550
_cell_formula_units_Z            2
_cell_length_a                   3.91965459
_cell_length_b                   4.58151429
_cell_length_c                   6.94637827
_cell_volume                     121.755
_cod_data_source_file            0208.cif
_cod_data_source_block           H3C2NO2
_cod_original_cell_volume        121.755356949
_cod_chemical_formula_sum_orig   'H6 C4 N2 O4'
_tcod_database_code              20000986
_tcod_source_structure_database_id 0208
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0208
_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 0.914549 0.111262 0.765169 1
C C2 1 0.125033 0.818494 0.730096 1
C C3 1 0.914517 0.111297 0.265174 1
C C4 1 0.125013 0.818533 0.230083 1
H H5 1 0.837125 0.190440 0.130328 1
H H6 1 0.750543 0.620310 0.442207 1
H H7 1 0.683508 0.100123 0.381032 1
H H8 1 0.837233 0.190412 0.630303 1
H H9 1 0.750542 0.620286 0.942210 1
H H10 1 0.683504 0.100097 0.880999 1
N N11 1 0.971780 0.595966 0.333650 1
N N12 1 0.971782 0.595928 0.833668 1
O O13 1 0.150508 0.314705 0.818606 1
O O14 1 0.409513 0.795115 0.610483 1
O O15 1 0.150502 0.314743 0.318575 1
O O16 1 0.409478 0.795170 0.110465 1
