#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:58:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1106 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001360.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_20001360
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     ZrH6C5O4
_chemical_formula_sum            'C5 H6 O4 Zr'
_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                79.72037871
_cell_angle_beta                 81.71772109
_cell_angle_gamma                68.68432543
_cell_formula_units_Z            1
_cell_length_a                   3.61687219
_cell_length_b                   4.26851825
_cell_length_c                   8.62133564
_cell_volume                     121.550
_cod_data_source_file            0599.cif
_cod_data_source_block           ZrH6C5O4
_cod_original_cell_volume        121.550430788
_cod_chemical_formula_sum_orig   'Zr1 H6 C5 O4'
_tcod_database_code              20001360
_tcod_source_structure_database_id 0599
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0599
_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
Zr Zr1 1 0.118272 0.135397 0.330611 1
O O2 1 0.754751 0.739258 0.347563 1
O O3 1 0.500085 0.318876 0.460428 1
O O4 1 0.170409 0.968042 0.095102 1
O O5 1 0.571272 0.331519 0.143791 1
C C6 1 0.479508 0.652144 0.485069 1
C C7 1 0.660557 0.617720 0.639063 1
C C8 1 0.831583 0.150635 0.045818 1
C C9 1 0.477382 0.485530 0.799729 1
C C10 1 0.758151 0.148246 0.878929 1
H H11 1 0.644295 0.942845 0.887261 1
H H12 1 0.042206 0.071907 0.809636 1
H H13 1 0.684548 0.861819 0.645105 1
H H14 1 0.963531 0.441574 0.621927 1
H H15 1 0.196640 0.463809 0.787776 1
H H16 1 0.410128 0.664750 0.882862 1
