#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:46:09 +0200 (Mon, 07 Mar 2016) $
#$Revision: 650 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000908.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_20000908
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                67.67816907
_cell_angle_beta                 88.24663279
_cell_angle_gamma                85.36637334
_cell_formula_units_Z            2
_cell_length_a                   4.76035707
_cell_length_b                   4.80574056
_cell_length_c                   6.32367528
_cell_volume                     133.389
_cod_data_source_file            0130.cif
_cod_data_source_block           H4C3O2
_cod_original_cell_volume        133.388975645
_cod_chemical_formula_sum_orig   'H8 C6 O4'
_tcod_database_code              20000908
_tcod_source_structure_database_id 0130
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0130
_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 0.310411 0.004678 0.195008 1
C C2 1 0.318720 0.494184 0.230670 1
C C3 1 0.172896 0.205822 0.309883 1
C C4 1 0.810366 0.215472 0.773821 1
C C5 1 0.818709 0.740607 0.738150 1
C C6 1 0.672911 0.531462 0.658868 1
H H7 1 0.947456 0.255281 0.275755 1
H H8 1 0.533451 0.958150 0.235312 1
H H9 1 0.286220 0.101678 0.010266 1
H H10 1 0.206817 0.094990 0.494112 1
H H11 1 0.706921 0.604733 0.474655 1
H H12 1 0.786164 0.127926 0.958554 1
H H13 1 0.033415 0.209166 0.733564 1
H H14 1 0.447449 0.546863 0.692886 1
O O15 1 0.173756 0.717314 0.281403 1
O O16 1 0.673689 0.014420 0.687475 1
O O17 1 0.551060 0.524731 0.138366 1
O O18 1 0.051077 0.678873 0.830471 1
