#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:38:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1015 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001270.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_20001270
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                85.45764834
_cell_angle_beta                 83.32232428
_cell_angle_gamma                66.64661359
_cell_formula_units_Z            1
_cell_length_a                   4.05868125
_cell_length_b                   4.77825086
_cell_length_c                   7.51540817
_cell_volume                     132.814
_cod_data_source_file            0501.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        132.813786489
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001270
_tcod_source_structure_database_id 0501
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0501
_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 0.877466 0.527845 0.471348 1
C C2 1 0.681148 0.425608 0.629503 1
C C3 1 0.405260 0.683107 0.742223 1
C C4 1 0.242029 0.552946 0.908551 1
C C5 1 0.492989 0.464664 0.054932 1
H H6 1 0.553823 0.287882 0.579507 1
H H7 1 0.886950 0.266487 0.711436 1
H H8 1 0.189140 0.823746 0.661314 1
H H9 1 0.982845 0.723981 0.956165 1
H H10 1 0.526161 0.832302 0.784239 1
H H11 1 0.205474 0.350528 0.873674 1
O O12 1 0.111493 0.330022 0.366851 1
O O13 1 0.812288 0.812862 0.453073 1
O O14 1 0.488607 0.664881 0.159936 1
O O15 1 0.725310 0.188051 0.059125 1
Zn Zn16 1 0.042307 0.997629 0.256090 1
