#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:41:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1027 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001282.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_20001282
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                89.71801032
_cell_angle_beta                 93.66030960
_cell_angle_gamma                106.90901103
_cell_formula_units_Z            1
_cell_length_a                   3.50181676
_cell_length_b                   4.44863854
_cell_length_c                   9.72738544
_cell_volume                     144.675
_cod_data_source_file            0515.cif
_cod_data_source_block           ZnH8(C3O2)2
_cod_original_cell_volume        144.674517945
_cod_chemical_formula_sum_orig   'Zn1 H8 C6 O4'
_tcod_database_code              20001282
_tcod_source_structure_database_id 0515
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0515
_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 0.136852 0.279169 0.611415 1
C C2 1 0.257506 0.410249 0.471521 1
C C3 1 0.273984 0.169074 0.362520 1
C C4 1 0.403102 0.323796 0.225251 1
C C5 1 0.416907 0.080942 0.116700 1
C C6 1 0.552669 0.208405 0.977757 1
H H7 1 0.044737 0.536769 0.437561 1
H H8 1 0.541678 0.593184 0.487349 1
H H9 1 0.982635 0.993376 0.346593 1
H H10 1 0.198686 0.453010 0.186855 1
H H11 1 0.128304 0.904117 0.098895 1
H H12 1 0.619131 0.946978 0.152902 1
H H13 1 0.479523 0.040678 0.400897 1
H H14 1 0.695455 0.498186 0.241085 1
O O15 1 0.229057 0.468489 0.716237 1
O O16 1 0.939925 0.989631 0.618237 1
O O17 1 0.754284 0.496599 0.970879 1
O O18 1 0.468101 0.016378 0.873836 1
Zn Zn19 1 0.852232 0.743791 0.794822 1
