#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:02:07 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1121 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001375.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_20001375
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                82.57790160
_cell_angle_beta                 84.86064584
_cell_angle_gamma                65.94351890
_cell_formula_units_Z            1
_cell_length_a                   3.52474880
_cell_length_b                   4.04184400
_cell_length_c                   9.18019614
_cell_volume                     118.327
_cod_data_source_file            0617.cif
_cod_data_source_block           HfH6C5O4
_cod_original_cell_volume        118.326920417
_cod_chemical_formula_sum_orig   'Hf1 H6 C5 O4'
_tcod_database_code              20001375
_tcod_source_structure_database_id 0617
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0617
_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 0.125653 0.963966 0.319522 1
O O2 1 0.802976 0.595124 0.322735 1
O O3 1 0.500846 0.154968 0.468558 1
O O4 1 0.254122 0.800037 0.083940 1
O O5 1 0.531472 0.217358 0.172840 1
C C6 1 0.434836 0.485318 0.502513 1
C C7 1 0.668754 0.460126 0.636568 1
C C8 1 0.450254 0.470126 0.064002 1
C C9 1 0.419563 0.615273 0.778158 1
C C10 1 0.619349 0.356822 0.913237 1
H H11 1 0.617994 0.089896 0.909543 1
H H12 1 0.947598 0.303492 0.913208 1
H H13 1 0.859122 0.612082 0.601970 1
H H14 1 0.876293 0.176210 0.662014 1
H H15 1 0.097395 0.655740 0.776585 1
H H16 1 0.415972 0.883353 0.784048 1
