#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:03:56 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1129 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001383.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_20001383
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                80.22997961
_cell_angle_beta                 86.70802659
_cell_angle_gamma                70.39841524
_cell_formula_units_Z            1
_cell_length_a                   3.72309157
_cell_length_b                   4.78661816
_cell_length_c                   9.25500949
_cell_volume                     153.122
_cod_data_source_file            0627.cif
_cod_data_source_block           HfH8(C3O2)2
_cod_original_cell_volume        153.122019918
_cod_chemical_formula_sum_orig   'Hf1 H8 C6 O4'
_tcod_database_code              20001383
_tcod_source_structure_database_id 0627
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0627
_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 0.353764 0.857941 0.304659 1
O O2 1 0.242113 0.215969 0.397778 1
O O3 1 0.898566 0.724103 0.392796 1
O O4 1 0.552331 0.604837 0.128047 1
O O5 1 0.840209 0.103837 0.145249 1
C C6 1 0.235968 0.471394 0.452310 1
C C7 1 0.229960 0.419853 0.618957 1
C C8 1 0.636560 0.360504 0.076310 1
C C9 1 0.226386 0.697182 0.681699 1
C C10 1 0.226307 0.666002 0.850013 1
C C11 1 0.498480 0.364491 0.925225 1
H H12 1 0.756183 0.286583 0.859522 1
H H13 1 0.373385 0.185446 0.935434 1
H H14 1 0.310180 0.846830 0.879199 1
H H15 1 0.939814 0.700852 0.894617 1
H H16 1 0.484819 0.229002 0.654865 1
H H17 1 0.985104 0.349626 0.658029 1
H H18 1 0.980040 0.887841 0.638174 1
H H19 1 0.475232 0.756616 0.639146 1
