#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:42:07 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1028 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001283.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_20001283
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                93.88009934
_cell_angle_beta                 92.76324533
_cell_angle_gamma                112.12208541
_cell_formula_units_Z            1
_cell_length_a                   3.81901503
_cell_length_b                   4.63286924
_cell_length_c                   9.37112467
_cell_volume                     152.757
_cod_data_source_file            0516.cif
_cod_data_source_block           ZnH8(C3O2)2
_cod_original_cell_volume        152.757498162
_cod_chemical_formula_sum_orig   'Zn1 H8 C6 O4'
_tcod_database_code              20001283
_tcod_source_structure_database_id 0516
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0516
_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 0.768650 0.908692 0.605954 1
C C2 1 0.530121 0.671992 0.485552 1
C C3 1 0.440525 0.828146 0.357215 1
C C4 1 0.228344 0.588823 0.231164 1
C C5 1 0.164608 0.749997 0.098120 1
C C6 1 0.109437 0.525333 0.967124 1
H H7 1 0.672775 0.516422 0.454092 1
H H8 1 0.267338 0.527743 0.530248 1
H H9 1 0.706680 0.991303 0.321935 1
H H10 1 0.391864 0.445566 0.203308 1
H H11 1 0.410488 0.963392 0.089016 1
H H12 1 0.915899 0.810495 0.105638 1
H H13 1 0.278614 0.969554 0.389197 1
H H14 1 0.955756 0.426864 0.261328 1
O O15 1 0.994776 0.837701 0.688923 1
O O16 1 0.738714 0.176228 0.621234 1
O O17 1 0.820354 0.264652 0.954810 1
O O18 1 0.370712 0.589783 0.879338 1
Zn Zn19 1 0.427758 0.206790 0.787892 1
