#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:33:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001247.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_20001247
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     ZnH2C3O4
_chemical_formula_sum            'C3 H2 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                82.04711540
_cell_angle_beta                 84.61918266
_cell_angle_gamma                76.61193638
_cell_formula_units_Z            1
_cell_length_a                   3.55756112
_cell_length_b                   4.02186724
_cell_length_c                   6.38557878
_cell_volume                     87.846
_cod_data_source_file            0471.cif
_cod_data_source_block           ZnH2C3O4
_cod_original_cell_volume        87.8464138434
_cod_chemical_formula_sum_orig   'Zn1 H2 C3 O4'
_tcod_database_code              20001247
_tcod_source_structure_database_id 0471
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0471
_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 0.079717 0.513656 0.676982 1
C C2 1 0.886182 0.620531 0.885468 1
C C3 1 0.946153 0.380697 0.088904 1
H H4 1 0.995822 0.844533 0.909076 1
H H5 1 0.580554 0.728149 0.868494 1
O O6 1 0.007392 0.749285 0.514330 1
O O7 1 0.314826 0.230214 0.662135 1
O O8 1 0.234277 0.122455 0.101215 1
O O9 1 0.705448 0.451894 0.247171 1
Zn Zn10 1 0.480548 0.986246 0.385442 1
