#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:01:14 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1117 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001371.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_20001371
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     HfH4(CO)4
_chemical_formula_sum            'C4 H4 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                74.83310962
_cell_angle_beta                 89.89244386
_cell_angle_gamma                79.22004306
_cell_formula_units_Z            1
_cell_length_a                   3.67247395
_cell_length_b                   4.52733593
_cell_length_c                   7.12376170
_cell_volume                     112.162
_cod_data_source_file            0612.cif
_cod_data_source_block           HfH4(CO)4
_cod_original_cell_volume        112.161954865
_cod_chemical_formula_sum_orig   'Hf1 H4 C4 O4'
_tcod_database_code              20001371
_tcod_source_structure_database_id 0612
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0612
_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 0.030791 0.734110 0.355248 1
O O2 1 0.115466 0.301283 0.513826 1
O O3 1 0.498281 0.888462 0.427214 1
O O4 1 0.893574 0.149964 0.106643 1
O O5 1 0.553124 0.575145 0.173191 1
C C6 1 0.225338 0.974782 0.564799 1
C C7 1 0.386741 0.863130 0.772521 1
C C8 1 0.653438 0.404071 0.054878 1
C C9 1 0.497258 0.510757 0.848056 1
H H10 1 0.182216 0.951103 0.865506 1
H H11 1 0.630002 0.966055 0.781839 1
H H12 1 0.697521 0.413895 0.756454 1
H H13 1 0.256980 0.403023 0.843733 1
