#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:15:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 721 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000979.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_20000979
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     H4CN2O
_chemical_formula_sum            'C2 H8 N4 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                109.93187660
_cell_angle_beta                 104.82408680
_cell_angle_gamma                104.62529100
_cell_formula_units_Z            2
_cell_length_a                   4.01731199
_cell_length_b                   5.68853691
_cell_length_c                   5.71466939
_cell_volume                     110.082
_cod_data_source_file            0201.cif
_cod_data_source_block           H4CN2O
_cod_original_cell_volume        110.082138145
_cod_chemical_formula_sum_orig   'H8 C2 N4 O2'
_tcod_database_code              20000979
_tcod_source_structure_database_id 0201
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0201
_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 0.920706 0.530881 0.932008 1
C C2 1 0.922652 0.031984 0.433079 1
H H3 1 0.806538 0.347099 0.749314 1
H H4 1 0.814242 0.848622 0.250637 1
H H5 1 0.688405 0.575315 0.975402 1
H H6 1 0.686613 0.073006 0.473200 1
H H7 1 0.261237 0.666819 0.323863 1
H H8 1 0.256411 0.169230 0.826905 1
H H9 1 0.261191 0.923664 0.067080 1
H H10 1 0.255780 0.426945 0.569670 1
N N11 1 0.167477 0.495060 0.146609 1
N N12 1 0.168036 0.998128 0.649870 1
N N13 1 0.167454 0.745540 0.896176 1
N N14 1 0.168046 0.249073 0.399498 1
O O15 1 0.910301 0.294787 0.196018 1
O O16 1 0.910243 0.795045 0.695845 1
