#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:03:28 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1127 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001381.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_20001381
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                79.23304051
_cell_angle_beta                 89.40239956
_cell_angle_gamma                71.60750112
_cell_formula_units_Z            1
_cell_length_a                   3.74968518
_cell_length_b                   4.73439323
_cell_length_c                   9.37112654
_cell_volume                     154.873
_cod_data_source_file            0624.cif
_cod_data_source_block           HfH8(C3O2)2
_cod_original_cell_volume        154.873313722
_cod_chemical_formula_sum_orig   'Hf1 H8 C6 O4'
_tcod_database_code              20001381
_tcod_source_structure_database_id 0624
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0624
_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 0.372692 0.861361 0.301369 1
O O2 1 0.299075 0.200214 0.402041 1
O O3 1 0.930350 0.706190 0.375444 1
O O4 1 0.521169 0.636929 0.119315 1
O O5 1 0.857309 0.140326 0.145152 1
C C6 1 0.262171 0.467884 0.451074 1
C C7 1 0.227787 0.424596 0.615184 1
C C8 1 0.636210 0.389620 0.071669 1
C C9 1 0.218726 0.708400 0.673076 1
C C10 1 0.222146 0.680755 0.839276 1
C C11 1 0.501006 0.382630 0.921174 1
H H12 1 0.753257 0.308163 0.860201 1
H H13 1 0.383296 0.195719 0.934447 1
H H14 1 0.299003 0.869898 0.865320 1
H H15 1 0.941783 0.708469 0.879955 1
H H16 1 0.470969 0.232439 0.663657 1
H H17 1 0.977323 0.357978 0.643652 1
H H18 1 0.974320 0.897162 0.623161 1
H H19 1 0.463429 0.772277 0.634554 1
