#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:29:34 +0200 (Mon, 07 Mar 2016) $
#$Revision: 544 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000803.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_20000803
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     H3C2F
_chemical_formula_sum            'C4 H6 F2'
_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                 97.51187960
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            2
_cell_length_a                   4.97607753
_cell_length_b                   2.54143090
_cell_length_c                   6.39549713
_cell_volume                     80.186
_cod_data_source_file            0023.cif
_cod_data_source_block           H3C2F
_cod_original_cell_volume        80.1856130769
_cod_chemical_formula_sum_orig   'H6 C4 F2'
_tcod_database_code              20000803
_tcod_source_structure_database_id 0023
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0023
_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 0.127387 0.000000 0.329958 1
C C2 1 0.240043 0.500000 0.246318 1
C C3 1 0.625541 0.500000 0.828915 1
C C4 1 0.736623 0.000000 0.744031 1
F F5 1 0.832008 0.000000 0.262438 1
F F6 1 0.329465 0.500000 0.764489 1
H H7 1 0.146542 0.000000 0.500555 1
H H8 1 0.459153 0.500000 0.294112 1
H H9 1 0.207019 0.500000 0.074190 1
H H10 1 0.647819 0.500000 0.999611 1
H H11 1 0.956023 0.000000 0.790292 1
H H12 1 0.701476 0.000000 0.571930 1
