#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:48:15 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1315 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001567.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_20001567
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                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            8
_cell_length_a                   5.69448414
_cell_length_b                   5.69448414
_cell_length_c                   5.69448414
_cell_volume                     184.656
_cod_data_source_file            0833.cif
_cod_data_source_block           HC
_cod_original_cell_volume        184.655889652
_cod_chemical_formula_sum_orig   'H8 C8'
_tcod_database_code              20001567
_tcod_source_structure_database_id 0833
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0833
_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 0.061040 0.061040 0.061040 1
C C2 1 0.938960 0.938960 0.938960 1
C C3 1 0.438960 0.938960 0.561040 1
C C4 1 0.561040 0.061040 0.438960 1
C C5 1 0.938960 0.561040 0.438960 1
C C6 1 0.061040 0.438960 0.561040 1
C C7 1 0.561040 0.438960 0.938960 1
C C8 1 0.438960 0.561040 0.061040 1
H H9 1 0.168862 0.168862 0.168862 1
H H10 1 0.831138 0.831138 0.831138 1
H H11 1 0.331138 0.831138 0.668862 1
H H12 1 0.668862 0.168862 0.331138 1
H H13 1 0.831138 0.668862 0.331138 1
H H14 1 0.168862 0.331138 0.668862 1
H H15 1 0.668862 0.331138 0.831138 1
H H16 1 0.331138 0.668862 0.168862 1
