#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:39:41 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1018 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001273.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_20001273
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                76.82065141
_cell_angle_beta                 81.60504355
_cell_angle_gamma                68.26503774
_cell_formula_units_Z            1
_cell_length_a                   3.91968991
_cell_length_b                   4.93458290
_cell_length_c                   7.54732344
_cell_volume                     131.725
_cod_data_source_file            0504.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        131.724520081
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001273
_tcod_source_structure_database_id 0504
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0504
_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 0.405809 0.890511 0.524561 1
C C2 1 0.213050 0.861958 0.375024 1
C C3 1 0.418321 0.909817 0.186058 1
C C4 1 0.710968 0.628458 0.136747 1
C C5 1 0.923072 0.670574 0.952203 1
H H6 1 0.178916 0.646998 0.404786 1
H H7 1 0.943456 0.036673 0.371884 1
H H8 1 0.539131 0.079533 0.177732 1
H H9 1 0.917911 0.520865 0.238242 1
H H10 1 0.215519 -0.000037 0.084734 1
H H11 1 0.587233 0.463588 0.134874 1
O O12 1 0.620350 0.665425 0.625117 1
O O13 1 0.357010 0.159549 0.536062 1
O O14 1 0.910747 0.927977 0.863225 1
O O15 1 0.125653 0.427827 0.902464 1
Zn Zn16 1 0.545492 0.279818 0.725216 1
