#------------------------------------------------------------------------------
#$Date: 2016-03-07 22:28:54 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1472 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/17/20001722.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_20001722
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     HCO2
_chemical_formula_sum            'C4 H4 O8'
_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                90.00000000
_cell_angle_beta                 118.09541964
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   5.28528324
_cell_length_b                   5.41870600
_cell_length_c                   5.06031987
_cell_volume                     127.847
_cod_data_source_file            0988.cif
_cod_data_source_block           HCO2
_cod_original_cell_volume        127.847255735
_cod_chemical_formula_sum_orig   'H4 C4 O8'
_tcod_database_code              20001722
_tcod_source_structure_database_id 0988
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0988
_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 0.358109 0.499812 0.503758 1
C C2 1 0.641891 0.500188 0.496242 1
C C3 1 0.641891 0.999812 0.996242 1
C C4 1 0.358109 0.000188 0.003758 1
H H5 1 0.964609 0.399497 0.279471 1
H H6 1 0.035391 0.600503 0.720529 1
H H7 1 0.035391 0.899497 0.220529 1
H H8 1 0.964609 0.100503 0.779471 1
O O9 1 0.332451 0.602298 0.708058 1
O O10 1 0.667549 0.397702 0.291942 1
O O11 1 0.667549 0.102298 0.791942 1
O O12 1 0.332451 0.897702 0.208058 1
O O13 1 0.152829 0.387927 0.271245 1
O O14 1 0.847171 0.612073 0.728755 1
O O15 1 0.847171 0.887927 0.228755 1
O O16 1 0.152829 0.112073 0.771245 1
