#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:01:41 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1119 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001373.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_20001373
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     HfH6C5O4
_chemical_formula_sum            'C5 H6 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                104.38087697
_cell_angle_beta                 93.04767609
_cell_angle_gamma                97.00210165
_cell_formula_units_Z            1
_cell_length_a                   3.40687630
_cell_length_b                   4.67646212
_cell_length_c                   8.97242276
_cell_volume                     136.919
_cod_data_source_file            0615.cif
_cod_data_source_block           HfH6C5O4
_cod_original_cell_volume        136.919243361
_cod_chemical_formula_sum_orig   'Hf1 H6 C5 O4'
_tcod_database_code              20001373
_tcod_source_structure_database_id 0615
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0615
_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 0.153399 0.216110 0.273718 1
O O2 1 0.601978 0.020287 0.406572 1
O O3 1 0.292346 0.616464 0.467768 1
O O4 1 0.094348 0.859385 0.086923 1
O O5 1 0.671302 0.367834 0.210782 1
C C6 1 0.521751 0.863186 0.507851 1
C C7 1 0.686702 0.980288 0.671865 1
C C8 1 0.143469 0.739509 0.944131 1
C C9 1 0.833991 0.313446 0.722870 1
C C10 1 0.986756 0.411784 0.894297 1
H H11 1 0.765552 0.349857 0.968150 1
H H12 1 0.234687 0.292428 0.913291 1
H H13 1 0.924994 0.853181 0.690411 1
H H14 1 0.467948 0.915373 0.747647 1
H H15 1 0.592565 0.435371 0.704102 1
H H16 1 0.062952 0.373798 0.651913 1
