#------------------------------------------------------------------------------
#$Date: 2016-03-07 22:19:43 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1444 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/16/20001695.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_20001695
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     H4C3O2
_chemical_formula_sum            'C6 H8 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                82.20429655
_cell_angle_beta                 83.61586717
_cell_angle_gamma                85.97760652
_cell_formula_units_Z            2
_cell_length_a                   4.20726591
_cell_length_b                   4.23082438
_cell_length_c                   7.84522424
_cell_volume                     137.283
_cod_data_source_file            0961.cif
_cod_data_source_block           H4C3O2
_cod_original_cell_volume        137.282811001
_cod_chemical_formula_sum_orig   'H8 C6 O4'
_tcod_database_code              20001695
_tcod_source_structure_database_id 0961
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0961
_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 0.951708 0.964523 0.579817 1
C C2 1 0.181044 0.695805 0.616330 1
C C3 1 0.373187 0.660069 0.471419 1
C C4 1 0.277982 0.899944 0.325889 1
C C5 1 0.186857 0.742641 0.174597 1
C C6 1 0.048192 0.968490 0.029278 1
H H7 1 0.184770 0.552864 0.740866 1
H H8 1 0.569277 0.484745 0.456305 1
H H9 1 0.460137 0.072739 0.281034 1
H H10 1 0.007241 0.569630 0.224852 1
H H11 1 0.856759 0.126474 0.080880 1
H H12 1 0.948565 0.828130 0.943906 1
H H13 1 0.427874 0.430936 0.035118 1
H H14 1 0.445701 0.056827 0.860954 1
O O15 1 0.484319 0.584024 0.111284 1
O O16 1 0.281239 0.175395 0.929982 1
O O17 1 0.997954 0.079492 0.404196 1
O O18 1 0.743196 0.093470 0.673793 1
