#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:37:48 +0200 (Mon, 07 Mar 2016) $
#$Revision: 551 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000810.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_20000810
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     H3C2NO
_chemical_formula_sum            'C4 H6 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                90.00000000
_cell_angle_beta                 106.94071756
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   3.56962464
_cell_length_b                   6.94021700
_cell_length_c                   4.33170872
_cell_volume                     102.657
_cod_data_source_file            0031.cif
_cod_data_source_block           H3C2NO
_cod_original_cell_volume        102.656933924
_cod_chemical_formula_sum_orig   'H6 C4 N2 O2'
_tcod_database_code              20000810
_tcod_source_structure_database_id 0031
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0031
_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
N N1 1 0.086645 0.865501 0.560193 1
N N2 1 0.913355 0.365501 0.439807 1
H H3 1 0.284498 0.846365 0.782226 1
H H4 1 0.715502 0.346365 0.217774 1
H H5 1 0.885312 0.041378 0.152060 1
H H6 1 0.114688 0.541378 0.847940 1
H H7 1 0.394244 0.028672 0.308191 1
H H8 1 0.605756 0.528672 0.691809 1
C C9 1 0.124056 0.037292 0.374661 1
C C10 1 0.875944 0.537292 0.625339 1
C C11 1 0.142882 0.217003 0.578668 1
C C12 1 0.857118 0.717003 0.421332 1
O O13 1 0.373042 0.221788 0.859675 1
O O14 1 0.626958 0.721788 0.140325 1
