#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:54:01 +0200 (Mon, 07 Mar 2016) $
#$Revision: 823 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001080.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_20001080
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     H2C(NO)2
_chemical_formula_sum            'C2 H4 N4 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                80.28469793
_cell_angle_beta                 77.91182420
_cell_angle_gamma                84.54252816
_cell_formula_units_Z            2
_cell_length_a                   3.92134785
_cell_length_b                   4.53446267
_cell_length_c                   6.26837889
_cell_volume                     107.218
_cod_data_source_file            0302.cif
_cod_data_source_block           H2C(NO)2
_cod_original_cell_volume        107.218080885
_cod_chemical_formula_sum_orig   'H4 C2 N4 O4'
_tcod_database_code              20001080
_tcod_source_structure_database_id 0302
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0302
_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 0.011950 0.844587 0.301976 1
C C2 1 0.011957 0.844612 0.801976 1
H H3 1 0.371295 0.100935 0.561668 1
H H4 1 0.413779 0.602228 0.632922 1
H H5 1 0.371299 0.100909 0.061676 1
H H6 1 0.413764 0.602207 0.132912 1
N N7 1 0.213652 0.576576 0.769339 1
N N8 1 0.213646 0.576550 0.269334 1
N N9 1 0.172233 0.096565 0.197705 1
N N10 1 0.172239 0.096591 0.697703 1
O O11 1 0.721641 0.848219 0.428029 1
O O12 1 0.721647 0.848243 0.928029 1
O O13 1 0.973458 0.366345 0.221912 1
O O14 1 0.973466 0.366370 0.721914 1
