#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:41:08 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1024 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001279.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_20001279
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                88.55626190
_cell_angle_beta                 85.20744999
_cell_angle_gamma                73.18621445
_cell_formula_units_Z            1
_cell_length_a                   3.49808548
_cell_length_b                   4.46727243
_cell_length_c                   9.69205868
_cell_volume                     144.475
_cod_data_source_file            0511.cif
_cod_data_source_block           ZnH8(C3O2)2
_cod_original_cell_volume        144.475068764
_cod_chemical_formula_sum_orig   'Zn1 H8 C6 O4'
_tcod_database_code              20001279
_tcod_source_structure_database_id 0511
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0511
_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 0.651254 0.301217 0.613584 1
C C2 1 0.514407 0.427977 0.473949 1
C C3 1 0.510535 0.184334 0.366755 1
C C4 1 0.383389 0.335201 0.227780 1
C C5 1 0.379551 0.091524 0.120604 1
C C6 1 0.242811 0.218272 0.980955 1
H H7 1 0.221660 0.598994 0.492102 1
H H8 1 0.711854 0.566742 0.435637 1
H H9 1 0.308867 0.051963 0.407220 1
H H10 1 0.087535 0.504536 0.242843 1
H H11 1 0.182045 0.952804 0.158910 1
H H12 1 0.672280 0.920469 0.102482 1
H H13 1 0.806386 0.014986 0.351690 1
H H14 1 0.585046 0.467567 0.187317 1
O O15 1 0.563354 0.491614 0.717028 1
O O16 1 0.857051 0.015568 0.621149 1
O O17 1 0.037004 0.503901 0.973365 1
O O18 1 0.330801 0.027856 0.877516 1
Zn Zn19 1 0.947048 0.759831 0.797279 1
