#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:33:51 +0200 (Mon, 07 Mar 2016) $
#$Revision: 993 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001248.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_20001248
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                78.93824803
_cell_angle_beta                 70.68414514
_cell_angle_gamma                66.64764555
_cell_formula_units_Z            1
_cell_length_a                   3.83057541
_cell_length_b                   4.83121099
_cell_length_c                   5.78509622
_cell_volume                     92.530
_cod_data_source_file            0472.cif
_cod_data_source_block           ZnH2C3O4
_cod_original_cell_volume        92.5297283035
_cod_chemical_formula_sum_orig   'Zn1 H2 C3 O4'
_tcod_database_code              20001248
_tcod_source_structure_database_id 0472
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0472
_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 0.452522 0.505946 0.684033 1
C C2 1 0.549947 0.572346 0.897008 1
C C3 1 0.173194 0.638762 0.109977 1
H H4 1 0.782716 0.373102 0.944777 1
H H5 1 0.631104 0.771645 0.849315 1
O O6 1 0.290038 0.721411 0.543245 1
O O7 1 0.518576 0.228661 0.667534 1
O O8 1 0.085400 0.423299 0.250721 1
O O9 1 0.945527 0.916076 0.126404 1
Zn Zn10 1 0.451543 0.072284 0.396929 1
