#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:22:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 575 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000834.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_20000834
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     H2C3
_chemical_formula_sum            'C12 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                105.72560420
_cell_angle_beta                 93.72847106
_cell_angle_gamma                97.04350152
_cell_formula_units_Z            4
_cell_length_a                   3.64649983
_cell_length_b                   6.99957735
_cell_length_c                   7.01798586
_cell_volume                     170.213
_cod_data_source_file            0055.cif
_cod_data_source_block           H2C3
_cod_original_cell_volume        170.213325301
_cod_chemical_formula_sum_orig   'H8 C12'
_tcod_database_code              20000834
_tcod_source_structure_database_id 0055
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0055
_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 0.889629 0.303128 0.004890 1
C C2 1 0.543943 0.787756 0.483659 1
C C3 1 0.052675 0.462780 0.165009 1
C C4 1 0.701946 0.948260 0.644247 1
C C5 1 0.874957 0.318492 0.808657 1
C C6 1 0.379933 0.817287 0.308573 1
C C7 1 0.209386 0.646738 0.138357 1
C C8 1 0.704388 0.147950 0.638435 1
C C9 1 0.031601 0.502479 0.782011 1
C C10 1 0.382346 0.016978 0.302772 1
C C11 1 0.194866 0.662081 0.942105 1
C C12 1 0.540350 0.177478 0.463357 1
H H13 1 0.035669 0.519907 0.633389 1
H H14 1 0.247295 0.047546 0.174191 1
H H15 1 0.048754 0.445314 0.313628 1
H H16 1 0.836998 0.917701 0.772830 1
H H17 1 0.761884 0.166832 0.033706 1
H H18 1 0.558157 0.636784 0.492588 1
H H19 1 0.322488 0.798409 0.913304 1
H H20 1 0.526141 0.328454 0.454437 1
