#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:42:21 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1029 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001284.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_20001284
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                80.22061854
_cell_angle_beta                 78.73080352
_cell_angle_gamma                66.43936417
_cell_formula_units_Z            1
_cell_length_a                   3.67076188
_cell_length_b                   4.68592544
_cell_length_c                   9.81760531
_cell_volume                     151.017
_cod_data_source_file            0517.cif
_cod_data_source_block           ZnH8(C3O2)2
_cod_original_cell_volume        151.017183275
_cod_chemical_formula_sum_orig   'Zn1 H8 C6 O4'
_tcod_database_code              20001284
_tcod_source_structure_database_id 0517
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0517
_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 0.110580 0.606290 0.412149 1
C C2 1 0.928885 0.498382 0.529348 1
C C3 1 0.673111 0.701280 0.642826 1
C C4 1 0.790762 0.532374 0.786526 1
C C5 1 0.720715 0.758588 0.892708 1
C C6 1 0.875448 0.606118 0.029548 1
H H7 1 0.614651 0.226640 0.375731 1
H H8 1 0.996986 0.249370 0.548091 1
H H9 1 0.352861 0.761679 0.642548 1
H H10 1 0.624192 0.381375 0.827583 1
H H11 1 0.405181 0.910050 0.915147 1
H H12 1 0.874679 0.918893 0.849834 1
H H13 1 0.714258 0.924415 0.624546 1
H H14 1 0.107960 0.378630 0.772618 1
O O15 1 0.056228 0.903530 0.371416 1
O O16 1 0.409466 0.388202 0.320379 1
O O17 1 0.068881 0.308938 0.040783 1
O O18 1 0.832304 0.769863 0.127871 1
Zn Zn19 1 0.318177 0.084001 0.208615 1
