#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:12:55 +0200 (Mon, 07 Mar 2016) $
#$Revision: 532 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000792.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_20000792
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     H4C2O
_chemical_formula_sum            'C4 H8 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                81.45190082
_cell_angle_beta                 86.61423286
_cell_angle_gamma                71.74983237
_cell_formula_units_Z            2
_cell_length_a                   3.85578983
_cell_length_b                   4.18533884
_cell_length_c                   6.26064172
_cell_volume                     94.876
_cod_data_source_file            0012.cif
_cod_data_source_block           H4C2O
_cod_original_cell_volume        94.8764730664
_cod_chemical_formula_sum_orig   'H8 C4 O2'
_tcod_database_code              20000792
_tcod_source_structure_database_id 0012
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0012
_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 0.857436 0.115557 0.065952 1
C C2 1 0.561717 0.116345 0.412086 1
C C3 1 0.142564 0.884443 0.934048 1
C C4 1 0.438283 0.883655 0.587914 1
H H5 1 0.039653 0.692682 0.882923 1
H H6 1 0.387541 0.757385 0.029799 1
H H7 1 0.674634 0.687256 0.664576 1
H H8 1 0.267372 0.758583 0.521250 1
H H9 1 0.960347 0.307318 0.117077 1
H H10 1 0.612459 0.242615 0.970201 1
H H11 1 0.325366 0.312744 0.335424 1
H H12 1 0.732628 0.241417 0.478750 1
O O13 1 0.771768 0.906292 0.255176 1
O O14 1 0.228232 0.093708 0.744824 1
