#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:30:46 +0200 (Mon, 07 Mar 2016) $
#$Revision: 546 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000805.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_20000805
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     HCF
_chemical_formula_sum            'C4 H4 F4'
_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            4
_cell_length_a                   2.53619012
_cell_length_b                   7.73382409
_cell_length_c                   4.22310625
_cell_volume                     82.834
_cod_data_source_file            0025.cif
_cod_data_source_block           HCF
_cod_original_cell_volume        82.8338990501
_cod_chemical_formula_sum_orig   'H4 C4 F4'
_tcod_database_code              20000805
_tcod_source_structure_database_id 0025
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0025
_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 0.000000 0.000000 0.983910 1
C C2 1 0.000000 0.500000 0.483908 1
C C3 1 0.500000 0.000000 0.176380 1
C C4 1 0.500000 0.500000 0.676378 1
F F5 1 0.500000 0.855814 0.384258 1
F F6 1 0.500000 0.355814 0.884256 1
F F7 1 0.500000 0.144186 0.384258 1
F F8 1 0.500000 0.644186 0.884256 1
H H9 1 0.000000 0.886581 0.833605 1
H H10 1 0.000000 0.386581 0.333602 1
H H11 1 0.000000 0.113419 0.833605 1
H H12 1 0.000000 0.613419 0.333602 1
