#------------------------------------------------------------------------------
#$Date: 2016-03-07 22:41:14 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1514 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/17/20001764.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_20001764
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     H5C2NO2
_chemical_formula_sum            'C4 H10 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                90.00000000
_cell_angle_beta                 117.21606999
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   4.99471044
_cell_length_b                   5.60633900
_cell_length_c                   5.48929026
_cell_volume                     136.694
_cod_data_source_file            1030.cif
_cod_data_source_block           H5C2NO2
_cod_original_cell_volume        136.693657535
_cod_chemical_formula_sum_orig   'H10 C4 N2 O4'
_tcod_database_code              20001764
_tcod_source_structure_database_id 1030
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=1030
_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 0.595457 0.243466 0.100638 1
C C2 1 0.595457 0.756534 0.600638 1
C C3 1 0.343291 0.191364 0.816563 1
C C4 1 0.343291 0.808636 0.316563 1
H H5 1 0.295100 0.001717 0.799471 1
H H6 1 0.295100 0.998283 0.299471 1
H H7 1 0.406487 0.244613 0.659572 1
H H8 1 0.406487 0.755387 0.159572 1
H H9 1 0.095878 0.500279 0.790702 1
H H10 1 0.095878 0.499721 0.290702 1
H H11 1 0.885447 0.289455 0.576627 1
H H12 1 0.885447 0.710545 0.076627 1
H H13 1 0.987681 0.259792 0.910989 1
H H14 1 0.987681 0.740208 0.410989 1
N N15 1 0.062329 0.318395 0.771524 1
N N16 1 0.062329 0.681605 0.271524 1
O O17 1 0.862596 0.186242 0.147897 1
O O18 1 0.862596 0.813758 0.647897 1
O O19 1 0.528244 0.333112 0.278447 1
O O20 1 0.528244 0.666888 0.778447 1
