#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:37:42 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1010 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001265.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_20001265
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                84.08320763
_cell_angle_beta                 86.51672447
_cell_angle_gamma                73.32659242
_cell_formula_units_Z            1
_cell_length_a                   3.62611007
_cell_length_b                   4.19464346
_cell_length_c                   8.77960275
_cell_volume                     127.176
_cod_data_source_file            0494.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        127.175624332
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001265
_tcod_source_structure_database_id 0494
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0494
_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 0.366784 0.013500 0.541534 1
C C2 1 0.283663 0.230614 0.392378 1
C C3 1 0.463445 0.057598 0.249360 1
C C4 1 0.333137 0.292050 0.105717 1
C C5 1 0.520851 0.176185 0.954954 1
H H6 1 0.973818 0.334523 0.383973 1
H H7 1 0.393020 0.443758 0.404652 1
H H8 1 0.373411 0.832276 0.246459 1
H H9 1 0.021989 0.351488 0.095458 1
H H10 1 0.776193 0.975234 0.253957 1
H H11 1 0.383205 0.534283 0.112578 1
O O12 1 0.140402 0.082665 0.658006 1
O O13 1 0.672539 0.763139 0.545117 1
O O14 1 0.741471 0.883181 0.949011 1
O O15 1 0.457310 0.397799 0.836826 1
Zn Zn16 1 0.916070 0.631137 0.750462 1
