#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:02:46 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1124 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001378.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_20001378
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     HfH8(C3O2)2
_chemical_formula_sum            'C6 H8 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                82.43435457
_cell_angle_beta                 84.66726876
_cell_angle_gamma                76.63064094
_cell_formula_units_Z            1
_cell_length_a                   3.92222283
_cell_length_b                   4.20367697
_cell_length_c                   9.55213994
_cell_volume                     151.572
_cod_data_source_file            0620.cif
_cod_data_source_block           HfH8(C3O2)2
_cod_original_cell_volume        151.572131939
_cod_chemical_formula_sum_orig   'Hf1 H8 C6 O4'
_tcod_database_code              20001378
_tcod_source_structure_database_id 0620
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0620
_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 0.046079 0.861030 0.308177 1
O O2 1 0.044250 0.285029 0.385626 1
O O3 1 0.558192 0.710629 0.367558 1
O O4 1 0.277634 0.670563 0.107772 1
O O5 1 0.650282 0.185116 0.166234 1
C C6 1 0.825104 0.531124 0.466497 1
C C7 1 0.675018 0.365898 0.599775 1
C C8 1 0.535457 0.432548 0.077516 1
C C9 1 0.408070 0.579768 0.696331 1
C C10 1 0.552069 0.710653 0.816187 1
C C11 1 0.719445 0.442070 0.931040 1
H H12 1 0.979696 0.472182 0.949923 1
H H13 1 0.761029 0.194648 0.899852 1
H H14 1 0.746139 0.848481 0.771315 1
H H15 1 0.338818 0.884323 0.866344 1
H H16 1 0.898468 0.224713 0.657779 1
H H17 1 0.547888 0.185504 0.564856 1
H H18 1 0.226843 0.429744 0.744502 1
H H19 1 0.252609 0.784045 0.630598 1
