#------------------------------------------------------------------------------
#$Date: 2016-03-07 14:59:21 +0200 (Mon, 07 Mar 2016) $
#$Revision: 524 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000784.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_20000784
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     HC2F3
_chemical_formula_sum            'C4 H2 F6'
_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                 100.19465578
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   4.35851931
_cell_length_b                   2.54515972
_cell_length_c                   8.41716235
_cell_volume                     91.899
_cod_data_source_file            0004.cif
_cod_data_source_block           HC2F3
_cod_original_cell_volume        91.8985014757
_cod_chemical_formula_sum_orig   'H2 C4 F6'
_tcod_database_code              20000784
_tcod_source_structure_database_id 0004
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0004
_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 0.989624 0.500000 0.013268 1
C C2 1 0.167274 0.000000 0.988486 1
C C3 1 0.392355 0.000000 0.462339 1
C C4 1 0.483526 0.500000 0.558476 1
F F5 1 0.912973 0.500000 0.165060 1
F F6 1 0.707394 0.500000 0.906094 1
F F7 1 0.203510 0.000000 0.825730 1
F F8 1 0.073484 0.000000 0.419195 1
F F9 1 0.510864 0.000000 0.318120 1
F F10 1 0.804754 0.500000 0.615929 1
H H11 1 0.394059 0.000000 0.066264 1
H H12 1 0.364182 0.500000 0.661020 1
