#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:59:32 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1109 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001363.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_20001363
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     ZrH8(C3O2)2
_chemical_formula_sum            'C6 H8 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                107.83487561
_cell_angle_beta                 85.03418922
_cell_angle_gamma                103.35403137
_cell_formula_units_Z            1
_cell_length_a                   3.72278288
_cell_length_b                   4.64279631
_cell_length_c                   9.59358769
_cell_volume                     153.558
_cod_data_source_file            0604.cif
_cod_data_source_block           ZrH8(C3O2)2
_cod_original_cell_volume        153.557727729
_cod_chemical_formula_sum_orig   'Zr1 H8 C6 O4'
_tcod_database_code              20001363
_tcod_source_structure_database_id 0604
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0604
_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 0.029079 0.857919 0.698742 1
O O2 1 0.967518 0.420454 0.583033 1
O O3 1 0.580064 0.000067 0.638499 1
O O4 1 0.157318 0.282844 0.893340 1
O O5 1 0.481241 0.705614 0.834061 1
C C6 1 0.873608 0.095846 0.542988 1
C C7 1 0.780544 0.967553 0.380935 1
C C8 1 0.388267 0.542711 0.924504 1
C C9 1 0.558442 0.633390 0.333441 1
C C10 1 0.564190 0.473966 0.167102 1
C C11 1 0.532793 0.689949 0.077968 1
H H12 1 0.790908 0.856290 0.073106 1
H H13 1 0.334554 0.832309 0.132749 1
H H14 1 0.814581 0.384615 0.132979 1
H H15 1 0.333541 0.273486 0.139573 1
H H16 1 0.041805 0.994621 0.319335 1
H H17 1 0.622803 0.114419 0.354873 1
H H18 1 0.273398 0.631468 0.370956 1
H H19 1 0.659105 0.499658 0.390395 1
