#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:40:07 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1020 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001275.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_20001275
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                80.81228691
_cell_angle_beta                 74.90485391
_cell_angle_gamma                65.14030500
_cell_formula_units_Z            1
_cell_length_a                   4.23565163
_cell_length_b                   4.85738997
_cell_length_c                   7.41949412
_cell_volume                     133.507
_cod_data_source_file            0506.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        133.506846809
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001275
_tcod_source_structure_database_id 0506
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0506
_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 0.564568 0.255113 0.489778 1
C C2 1 0.260383 0.482678 0.617129 1
C C3 1 0.060558 0.343009 0.781245 1
C C4 1 0.776337 0.595019 0.904993 1
C C5 1 0.530174 0.491886 0.058781 1
H H6 1 0.357972 0.628910 0.663087 1
H H7 1 0.072378 0.626651 0.529392 1
H H8 1 0.243380 0.178515 0.863745 1
H H9 1 0.894337 0.707248 0.967880 1
H H10 1 0.939305 0.221511 0.729773 1
H H11 1 0.608411 0.774559 0.819988 1
O O12 1 0.824810 0.328926 0.403330 1
O O13 1 0.552606 0.002821 0.467674 1
O O14 1 0.560253 0.218211 0.060480 1
O O15 1 0.288995 0.675630 0.179493 1
Zn Zn16 1 0.282457 0.037420 0.268527 1
