#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:37:54 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1011 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001266.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_20001266
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                83.98036599
_cell_angle_beta                 83.18674747
_cell_angle_gamma                76.19088144
_cell_formula_units_Z            1
_cell_length_a                   3.61662824
_cell_length_b                   4.09950751
_cell_length_c                   8.80101247
_cell_volume                     125.424
_cod_data_source_file            0495.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        125.423708071
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001266
_tcod_source_structure_database_id 0495
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0495
_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 0.297669 0.124514 0.541648 1
C C2 1 0.276208 0.346549 0.393599 1
C C3 1 0.264043 0.155494 0.253533 1
C C4 1 0.186505 0.402645 0.111456 1
C C5 1 0.386994 0.288588 0.958664 1
H H6 1 0.027377 0.554446 0.406476 1
H H7 1 0.528011 0.453233 0.376899 1
H H8 1 0.041298 0.014599 0.277567 1
H H9 1 0.881578 0.488922 0.099399 1
H H10 1 0.533963 0.972083 0.232620 1
H H11 1 0.277113 0.633802 0.122515 1
O O12 1 0.040619 0.194844 0.653946 1
O O13 1 0.576033 0.862798 0.548326 1
O O14 1 0.618133 0.004660 0.950608 1
O O15 1 0.333152 0.509994 0.841008 1
Zn Zn16 1 0.816051 0.741352 0.750662 1
