#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:10:19 +0200 (Mon, 07 Mar 2016) $
#$Revision: 709 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000967.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_20000967
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                85.00879526
_cell_angle_beta                 82.56667384
_cell_angle_gamma                71.42622404
_cell_formula_units_Z            2
_cell_length_a                   4.23105383
_cell_length_b                   4.48531425
_cell_length_c                   6.93641780
_cell_volume                     123.585
_cod_data_source_file            0189.cif
_cod_data_source_block           H5C2NO
_cod_original_cell_volume        123.584641092
_cod_chemical_formula_sum_orig   'H10 C4 N2 O2'
_tcod_database_code              20000967
_tcod_source_structure_database_id 0189
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0189
_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 0.274448 0.131756 0.837839 1
C C2 1 0.697272 0.390957 0.762801 1
C C3 1 0.791947 0.807088 0.190217 1
C C4 1 0.227584 0.901636 0.348762 1
H H5 1 0.683550 0.001410 0.633522 1
H H6 1 0.212443 0.238675 0.979441 1
H H7 1 0.567939 0.564534 0.655854 1
H H8 1 0.224750 0.907211 0.850640 1
H H9 1 0.624235 0.485489 0.908069 1
H H10 1 0.007637 0.567749 0.435620 1
H H11 1 0.959807 0.663774 0.076370 1
H H12 1 0.164274 0.139381 0.279487 1
H H13 1 0.717653 0.054457 0.137126 1
H H14 1 0.308410 0.906806 0.490104 1
O O15 1 0.046637 0.344182 0.703182 1
O O16 1 0.508619 0.693054 0.224903 1
N N17 1 0.615127 0.097353 0.767421 1
N N18 1 0.945234 0.788854 0.370318 1
