#------------------------------------------------------------------------------
#$Date: 2016-03-07 22:24:33 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1455 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/17/20001705.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_20001705
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                99.79867490
_cell_angle_beta                 102.80208506
_cell_angle_gamma                99.53752475
_cell_formula_units_Z            2
_cell_length_a                   3.51444347
_cell_length_b                   5.31161105
_cell_length_c                   7.91537235
_cell_volume                     138.767
_cod_data_source_file            0971.cif
_cod_data_source_block           H4C3O2
_cod_original_cell_volume        138.766612895
_cod_chemical_formula_sum_orig   'H8 C6 O4'
_tcod_database_code              20001705
_tcod_source_structure_database_id 0971
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0971
_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 0.101785 0.123968 0.019725 1
C C2 1 0.898215 0.876032 0.980275 1
C C3 1 0.097667 0.307322 0.181101 1
C C4 1 0.902333 0.692678 0.818899 1
C C5 1 0.332663 0.745497 0.352220 1
C C6 1 0.667337 0.254503 0.647780 1
H H7 1 0.277257 0.198304 0.935839 1
H H8 1 0.722743 0.801696 0.064161 1
H H9 1 0.037012 0.759427 0.365942 1
H H10 1 0.962988 0.240573 0.634058 1
H H11 1 0.492238 0.926508 0.332677 1
H H12 1 0.507762 0.073492 0.667323 1
H H13 1 0.497783 0.685196 0.465889 1
H H14 1 0.502217 0.314804 0.534111 1
O O15 1 0.931382 0.251574 0.295524 1
O O16 1 0.068618 0.748426 0.704476 1
O O17 1 0.303550 0.551359 0.189722 1
O O18 1 0.696450 0.448641 0.810278 1
