#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:24:55 +0200 (Mon, 07 Mar 2016) $
#$Revision: 539 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000799.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_20000799
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     HC
_chemical_formula_sum            'C8 H8'
_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                91.26028391
_cell_angle_beta                 91.26028391
_cell_angle_gamma                94.27963270
_cell_formula_units_Z            8
_cell_length_a                   6.02579120
_cell_length_b                   6.02579120
_cell_length_c                   3.79202569
_cell_volume                     137.233
_cod_data_source_file            0019.cif
_cod_data_source_block           HC
_cod_original_cell_volume        137.23334615
_cod_chemical_formula_sum_orig   'H8 C8'
_tcod_database_code              20000799
_tcod_source_structure_database_id 0019
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0019
_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 0.431750 0.711903 0.916948 1
C C2 1 0.288097 0.568250 0.083052 1
C C3 1 0.568250 0.288097 0.083052 1
C C4 1 0.711903 0.431750 0.916948 1
C C5 1 0.803046 0.803046 0.674859 1
C C6 1 0.655148 0.655148 0.827906 1
C C7 1 0.196954 0.196954 0.325141 1
C C8 1 0.344852 0.344852 0.172094 1
H H9 1 0.382843 0.875420 0.849132 1
H H10 1 0.968774 0.759534 0.610604 1
H H11 1 0.124580 0.617157 0.150868 1
H H12 1 0.240466 0.031226 0.389396 1
H H13 1 0.617157 0.124580 0.150868 1
H H14 1 0.031226 0.240466 0.389396 1
H H15 1 0.875420 0.382843 0.849132 1
H H16 1 0.759534 0.968774 0.610604 1
