#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:21:31 +0200 (Mon, 07 Mar 2016) $
#$Revision: 618 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000877.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_20000877
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     H8C8O
_chemical_formula_sum            'C8 H8 O'
_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                111.16635407
_cell_angle_beta                 94.04283807
_cell_angle_gamma                106.32971786
_cell_formula_units_Z            1
_cell_length_a                   3.75059256
_cell_length_b                   5.78569178
_cell_length_c                   7.01765047
_cell_volume                     133.738
_cod_data_source_file            0098.cif
_cod_data_source_block           H8C8O
_cod_original_cell_volume        133.737792872
_cod_chemical_formula_sum_orig   'H8 C8 O1'
_tcod_database_code              20000877
_tcod_source_structure_database_id 0098
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0098
_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 0.114362 0.641693 0.980839 1
C C2 1 0.866133 0.157777 0.821471 1
C C3 1 0.900665 0.629028 0.311809 1
C C4 1 0.841099 0.753128 0.511872 1
C C5 1 0.054422 0.775513 0.199181 1
C C6 1 0.931036 0.026038 0.603906 1
C C7 1 0.144504 0.049051 0.290065 1
C C8 1 0.081104 0.172393 0.489685 1
H H9 1 0.265714 0.167013 0.205678 1
H H10 1 0.360448 0.769501 0.950569 1
H H11 1 0.606802 0.207454 0.818595 1
H H12 1 0.867067 0.603300 0.866993 1
H H13 1 0.840654 0.025826 0.902749 1
H H14 1 0.723245 0.635683 0.596906 1
H H15 1 0.834406 0.418358 0.244462 1
H H16 1 0.154298 0.384061 0.557927 1
O O17 1 0.181961 0.395948 0.946726 1
