#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:57:51 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1101 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001355.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_20001355
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                81.69359060
_cell_angle_beta                 84.17005223
_cell_angle_gamma                67.57613444
_cell_formula_units_Z            1
_cell_length_a                   3.52969323
_cell_length_b                   4.12115319
_cell_length_c                   9.01854245
_cell_volume                     119.841
_cod_data_source_file            0594.cif
_cod_data_source_block           ZrH6C5O4
_cod_original_cell_volume        119.840848771
_cod_chemical_formula_sum_orig   'Zr1 H6 C5 O4'
_tcod_database_code              20001355
_tcod_source_structure_database_id 0594
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0594
_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 0.068076 0.960579 0.327357 1
O O2 1 0.734256 0.565260 0.345352 1
O O3 1 0.472987 0.143965 0.466477 1
O O4 1 0.191947 0.770924 0.089109 1
O O5 1 0.472056 0.199049 0.173664 1
C C6 1 0.453098 0.485109 0.486685 1
C C7 1 0.654751 0.458191 0.632291 1
C C8 1 0.396105 0.456074 0.065379 1
C C9 1 0.398305 0.611795 0.773338 1
C C10 1 0.578441 0.357918 0.912373 1
H H11 1 0.573241 0.097911 0.906058 1
H H12 1 0.903999 0.307062 0.916031 1
H H13 1 0.871787 0.586377 0.604593 1
H H14 1 0.834290 0.178577 0.661952 1
H H15 1 0.077551 0.654018 0.770407 1
H H16 1 0.406180 0.871318 0.778725 1
