#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:02:59 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1125 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001379.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_20001379
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                107.50015256
_cell_angle_beta                 84.65059826
_cell_angle_gamma                104.72816931
_cell_formula_units_Z            1
_cell_length_a                   3.72668907
_cell_length_b                   4.62769170
_cell_length_c                   9.57402930
_cell_volume                     152.272
_cod_data_source_file            0621.cif
_cod_data_source_block           HfH8(C3O2)2
_cod_original_cell_volume        152.272064703
_cod_chemical_formula_sum_orig   'Hf1 H8 C6 O4'
_tcod_database_code              20001379
_tcod_source_structure_database_id 0621
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0621
_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 0.036780 0.863020 0.696553 1
O O2 1 0.981994 0.426850 0.581978 1
O O3 1 0.588077 -0.000159 0.641069 1
O O4 1 0.170428 0.267305 0.893541 1
O O5 1 0.506208 0.690918 0.830299 1
C C6 1 0.890630 0.100803 0.542842 1
C C7 1 0.792074 0.971304 0.381217 1
C C8 1 0.405529 0.532287 0.923227 1
C C9 1 0.556441 0.636239 0.334976 1
C C10 1 0.568944 0.472854 0.169509 1
C C11 1 0.542816 0.685963 0.077426 1
H H12 1 0.802575 0.857841 0.073015 1
H H13 1 0.341470 0.824159 0.129442 1
H H14 1 0.820858 0.387654 0.138121 1
H H15 1 0.336864 0.267757 0.142240 1
H H16 1 0.054906 0.995175 0.319180 1
H H17 1 0.643891 0.121507 0.354107 1
H H18 1 0.269807 0.637808 0.368983 1
H H19 1 0.641088 0.501256 0.395405 1
