#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:38:38 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1014 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001269.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_20001269
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     ZnH6C5O4
_chemical_formula_sum            'C5 H6 O4 Zn'
_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                99.38495439
_cell_angle_beta                 95.85894484
_cell_angle_gamma                111.23519757
_cell_formula_units_Z            1
_cell_length_a                   4.17111457
_cell_length_b                   4.62851063
_cell_length_c                   7.51424516
_cell_volume                     131.346
_cod_data_source_file            0500.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        131.346301546
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001269
_tcod_source_structure_database_id 0500
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0500
_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
C C1 1 0.261593 0.014967 0.528116 1
C C2 1 0.463243 0.022092 0.371837 1
C C3 1 0.291665 0.134057 0.217627 1
C C4 1 0.548663 0.352496 0.119293 1
C C5 1 0.682913 0.207745 0.963963 1
H H6 1 0.729962 0.192097 0.424058 1
H H7 1 0.467923 0.790229 0.322366 1
H H8 1 0.149468 0.269530 0.279953 1
H H9 1 0.427834 0.496260 0.059563 1
H H10 1 0.101292 0.928014 0.119936 1
H H11 1 0.777628 0.520112 0.217908 1
O O12 1 0.309200 0.271129 0.637932 1
O O13 1 0.028139 0.743631 0.537127 1
O O14 1 0.573981 0.903603 0.914530 1
O O15 1 0.903702 0.395719 0.887631 1
Zn Zn16 1 0.760860 0.669081 0.736861 1
