#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:38:10 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1012 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001267.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_20001267
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                93.41018018
_cell_angle_beta                 92.65319779
_cell_angle_gamma                104.67194409
_cell_formula_units_Z            1
_cell_length_a                   3.58223285
_cell_length_b                   4.25859395
_cell_length_c                   8.59901475
_cell_volume                     126.422
_cod_data_source_file            0497.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        126.422124669
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001267
_tcod_source_structure_database_id 0497
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0497
_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 0.664714 0.020716 0.461071 1
C C2 1 0.734649 0.239478 0.609789 1
C C3 1 0.589241 0.070971 0.756179 1
C C4 1 0.584564 0.325591 0.887973 1
C C5 1 0.436722 0.210341 0.041583 1
H H6 1 0.038833 0.368486 0.624559 1
H H7 1 0.582246 0.425616 0.585757 1
H H8 1 0.776972 0.920183 0.792233 1
H H9 1 0.867502 0.495541 0.911742 1
H H10 1 0.301074 0.910331 0.729731 1
H H11 1 0.398056 0.478862 0.851640 1
O O12 1 0.879634 0.096533 0.347850 1
O O13 1 0.376540 0.765491 0.452825 1
O O14 1 0.220472 0.926628 0.047976 1
O O15 1 0.516950 0.425070 0.161050 1
Zn Zn16 1 0.067051 0.671676 0.246722 1
