#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:48:06 +0200 (Mon, 07 Mar 2016) $
#$Revision: 655 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000913.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_20000913
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     H5C2NO
_chemical_formula_sum            'C4 H10 N2 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                101.37114601
_cell_angle_beta                 96.07062084
_cell_angle_gamma                110.66144842
_cell_formula_units_Z            2
_cell_length_a                   4.43684422
_cell_length_b                   4.76978630
_cell_length_c                   6.26390127
_cell_volume                     119.359
_cod_data_source_file            0135.cif
_cod_data_source_block           H5C2NO
_cod_original_cell_volume        119.359147283
_cod_chemical_formula_sum_orig   'H10 C4 N2 O2'
_tcod_database_code              20000913
_tcod_source_structure_database_id 0135
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0135
_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 0.829035 0.928772 0.703296 1
C C2 1 0.678170 0.642447 0.789530 1
C C3 1 0.330033 0.911208 0.199588 1
C C4 1 0.180333 0.625555 0.287001 1
H H5 1 0.731402 0.701110 0.970674 1
H H6 1 0.762861 0.225747 0.954785 1
H H7 1 0.302226 0.219756 0.459105 1
H H8 1 0.772715 0.867655 0.522818 1
H H9 1 0.095564 0.030380 0.758187 1
H H10 1 0.411275 0.537855 0.737187 1
H H11 1 0.232511 0.686363 0.468161 1
H H12 1 0.260357 0.851916 0.019808 1
H H13 1 0.598033 0.005031 0.245979 1
H H14 1 0.913376 0.520222 0.234935 1
O O15 1 0.824636 0.425573 0.702815 1
O O16 1 0.328330 0.409408 0.201847 1
N N17 1 0.672309 0.143656 0.787355 1
N N18 1 0.188805 0.133945 0.295369 1
