#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:40:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1023 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001278.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_20001278
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     ZnH8(C3O2)2
_chemical_formula_sum            'C6 H8 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                90.09115308
_cell_angle_beta                 93.37146196
_cell_angle_gamma                72.82179035
_cell_formula_units_Z            1
_cell_length_a                   3.50346955
_cell_length_b                   4.45558809
_cell_length_c                   9.73320114
_cell_volume                     144.887
_cod_data_source_file            0509.cif
_cod_data_source_block           ZnH8(C3O2)2
_cod_original_cell_volume        144.886648807
_cod_chemical_formula_sum_orig   'Zn1 H8 C6 O4'
_tcod_database_code              20001278
_tcod_source_structure_database_id 0509
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0509
_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 0.721168 0.311461 0.385641 1
C C2 1 0.595273 0.441494 0.525178 1
C C3 1 0.578183 0.199802 0.633999 1
C C4 1 0.447349 0.354524 0.771120 1
C C5 1 0.430301 0.112773 0.879917 1
C C6 1 0.303840 0.242664 0.019424 1
H H7 1 0.805430 0.568539 0.559612 1
H H8 1 0.309858 0.623919 0.508925 1
H H9 1 0.869924 0.023556 0.649937 1
H H10 1 0.652257 0.482036 0.809484 1
H H11 1 0.715852 0.930535 0.896237 1
H H12 1 0.220487 0.985492 0.845395 1
H H13 1 0.373260 0.072295 0.595644 1
H H14 1 0.155593 0.530746 0.755182 1
O O15 1 0.633407 0.501867 0.281119 1
O O16 1 0.917546 0.021494 0.378815 1
O O17 1 0.107227 0.532554 0.026266 1
O O18 1 0.391334 0.052114 0.123906 1
Zn Zn19 1 0.012038 0.777156 0.202517 1
