#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:01:53 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1120 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001374.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_20001374
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     HfH6C5O4
_chemical_formula_sum            'C5 H6 Hf O4'
_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                95.37435385
_cell_angle_beta                 96.70257022
_cell_angle_gamma                115.91477734
_cell_formula_units_Z            1
_cell_length_a                   4.06563409
_cell_length_b                   4.60157401
_cell_length_c                   8.38101249
_cell_volume                     138.215
_cod_data_source_file            0616.cif
_cod_data_source_block           HfH6C5O4
_cod_original_cell_volume        138.215257233
_cod_chemical_formula_sum_orig   'Hf1 H6 C5 O4'
_tcod_database_code              20001374
_tcod_source_structure_database_id 0616
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0616
_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
Hf Hf1 1 0.026873 0.213347 0.289211 1
O O2 1 0.530354 0.237946 0.271783 1
O O3 1 0.038128 0.896868 0.461515 1
O O4 1 0.374188 0.993572 0.910924 1
O O5 1 0.629829 0.763622 0.140463 1
C C6 1 0.038787 0.628779 0.493208 1
C C7 1 0.860810 0.521609 0.640001 1
C C8 1 0.283864 0.578203 0.090315 1
C C9 1 0.064542 0.430923 0.780042 1
C C10 1 0.133661 0.665355 0.936838 1
H H11 1 0.452980 0.133864 0.017771 1
H H12 1 0.866772 0.652611 0.954547 1
H H13 1 0.602322 0.301287 0.589710 1
H H14 1 0.787487 0.710918 0.686923 1
H H15 1 0.325951 0.445180 0.755528 1
H H16 1 0.893603 0.182617 0.798490 1
