#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:27:12 +0200 (Mon, 07 Mar 2016) $
#$Revision: 622 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000881.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_20000881
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     H3C4O
_chemical_formula_sum            'C8 H6 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                71.30902846
_cell_angle_beta                 85.85951784
_cell_angle_gamma                81.75414930
_cell_formula_units_Z            2
_cell_length_a                   3.59841963
_cell_length_b                   5.47697649
_cell_length_c                   7.20681881
_cell_volume                     133.101
_cod_data_source_file            0102.cif
_cod_data_source_block           H3C4O
_cod_original_cell_volume        133.101343385
_cod_chemical_formula_sum_orig   'H6 C8 O2'
_tcod_database_code              20000881
_tcod_source_structure_database_id 0102
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0102
_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 0.785178 0.593408 0.984931 1
C C2 1 0.132407 0.201952 0.198907 1
C C3 1 0.846845 0.019562 0.733771 1
C C4 1 0.917977 0.168805 0.542065 1
C C5 1 0.961435 0.751465 0.796471 1
C C6 1 0.111400 0.052948 0.409473 1
C C7 1 0.169999 0.637801 0.665755 1
C C8 1 0.243698 0.785977 0.473533 1
H H9 1 0.257701 0.430563 0.713919 1
H H10 1 0.659401 0.439496 0.957795 1
H H11 1 0.571675 0.719032 0.037429 1
H H12 1 0.813102 0.372994 0.491637 1
H H13 1 0.684839 0.106369 0.833875 1
H H14 1 0.387090 0.696576 0.369542 1
O O15 1 0.017820 0.463014 0.162146 1
O O16 1 0.224084 0.105056 0.067103 1
