#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:17:13 +0200 (Mon, 07 Mar 2016) $
#$Revision: 725 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000983.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_20000983
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     H2CO
_chemical_formula_sum            'C4 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                90.60149157
_cell_angle_beta                 92.68978017
_cell_angle_gamma                91.07936692
_cell_formula_units_Z            4
_cell_length_a                   3.61390129
_cell_length_b                   4.60453119
_cell_length_c                   6.40344808
_cell_volume                     106.412
_cod_data_source_file            0205.cif
_cod_data_source_block           H2CO
_cod_original_cell_volume        106.412239678
_cod_chemical_formula_sum_orig   'H8 C4 O4'
_tcod_database_code              20000983
_tcod_source_structure_database_id 0205
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0205
_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 0.685911 0.092585 0.819192 1
C C2 1 0.685914 0.592585 0.819193 1
C C3 1 0.185868 0.092567 0.319190 1
C C4 1 0.185870 0.592567 0.319190 1
H H5 1 0.385395 0.087993 0.828821 1
H H6 1 0.385399 0.587987 0.828825 1
H H7 1 0.819292 0.097143 0.975503 1
H H8 1 0.819299 0.597149 0.975503 1
H H9 1 0.885346 0.087971 0.328784 1
H H10 1 0.885348 0.587971 0.328786 1
H H11 1 0.319195 0.097126 0.475515 1
H H12 1 0.319198 0.597127 0.475515 1
O O13 1 0.800949 0.842616 0.704849 1
O O14 1 0.300950 0.842599 0.204861 1
O O15 1 0.800956 0.342616 0.704852 1
O O16 1 0.300950 0.342599 0.204861 1
