#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:03:15 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1126 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001380.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_20001380
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                84.08004236
_cell_angle_beta                 86.47582434
_cell_angle_gamma                77.28132342
_cell_formula_units_Z            1
_cell_length_a                   3.93024481
_cell_length_b                   5.98351450
_cell_length_c                   7.68542774
_cell_volume                     175.221
_cod_data_source_file            0623.cif
_cod_data_source_block           HfH8(C3O2)2
_cod_original_cell_volume        175.220759737
_cod_chemical_formula_sum_orig   'Hf1 H8 C6 O4'
_tcod_database_code              20001380
_tcod_source_structure_database_id 0623
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0623
_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 0.955521 0.361487 0.597988 1
O O2 1 0.449918 0.662402 0.643072 1
O O3 1 0.085157 0.636289 0.713070 1
O O4 1 0.698788 0.864234 0.999754 1
O O5 1 0.995444 0.587542 0.348572 1
C C6 1 0.508955 0.213520 0.530332 1
C C7 1 0.725859 0.085391 0.420557 1
C C8 1 0.017691 0.153828 0.858264 1
C C9 1 0.389342 0.472615 0.107739 1
C C10 1 0.203127 0.636898 0.229389 1
C C11 1 0.858346 0.000641 0.932624 1
H H12 1 0.668587 0.467259 0.102988 1
H H13 1 0.213235 0.201436 0.930558 1
H H14 1 0.338932 0.302369 0.145056 1
H H15 1 0.246401 0.812885 0.212301 1
H H16 1 0.654916 0.984548 0.323089 1
H H17 1 0.017196 0.066072 0.416424 1
H H18 1 0.301595 0.538335 0.975220 1
H H19 1 0.451723 0.818179 0.673582 1
