#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:38:24 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1013 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001268.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_20001268
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                85.21804222
_cell_angle_beta                 96.70153330
_cell_angle_gamma                113.45636826
_cell_formula_units_Z            1
_cell_length_a                   4.06893776
_cell_length_b                   4.78071256
_cell_length_c                   7.50795759
_cell_volume                     132.954
_cod_data_source_file            0499.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        132.954400419
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001268
_tcod_source_structure_database_id 0499
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0499
_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 0.502115 0.275573 0.471648 1
C C2 1 0.251100 0.186824 0.618158 1
C C3 1 0.414873 0.058076 0.785243 1
C C4 1 0.691763 0.316450 0.896632 1
C C5 1 0.887943 0.214291 0.055114 1
H H6 1 0.213834 0.389002 0.652116 1
H H7 1 0.992747 0.014900 0.571006 1
H H8 1 0.534868 0.908428 0.743734 1
H H9 1 0.896687 0.474592 0.813545 1
H H10 1 0.199984 0.917957 0.867225 1
H H11 1 0.565957 0.455008 0.946251 1
O O12 1 0.734594 0.552282 0.467433 1
O O13 1 0.497899 0.075947 0.366736 1
O O14 1 0.822871 0.929217 0.073703 1
O O15 1 0.121509 0.412008 0.159444 1
Zn Zn16 1 0.052650 0.743379 0.270521 1
