#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:40:38 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1022 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001277.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_20001277
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                84.14897272
_cell_angle_beta                 82.13176469
_cell_angle_gamma                69.28832907
_cell_formula_units_Z            1
_cell_length_a                   3.51662207
_cell_length_b                   4.48542380
_cell_length_c                   10.11899585
_cell_volume                     147.644
_cod_data_source_file            0508.cif
_cod_data_source_block           ZnH8(C3O2)2
_cod_original_cell_volume        147.64442106
_cod_chemical_formula_sum_orig   'Zn1 H8 C6 O4'
_tcod_database_code              20001277
_tcod_source_structure_database_id 0508
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0508
_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 0.300898 0.712933 0.611980 1
C C2 1 0.486501 0.580812 0.476802 1
C C3 1 0.347606 0.810364 0.356388 1
C C4 1 0.530386 0.649429 0.224684 1
C C5 1 0.390891 0.879030 0.104331 1
C C6 1 0.574159 0.746590 0.969061 1
H H7 1 0.817696 0.502063 0.476294 1
H H8 1 0.425013 0.359621 0.473568 1
H H9 1 0.435104 0.020238 0.358900 1
H H10 1 0.863154 0.557687 0.219093 1
H H11 1 0.453666 0.099785 0.107245 1
H H12 1 0.059485 0.958631 0.105292 1
H H13 1 0.014867 0.902249 0.361878 1
H H14 1 0.443017 0.439471 0.222214 1
O O15 1 0.340655 0.518336 0.716080 1
O O16 1 0.113511 0.013188 0.616430 1
O O17 1 0.760928 0.446283 0.964568 1
O O18 1 0.532987 0.941062 0.864904 1
Zn Zn19 1 0.935909 0.229547 0.790533 1
