#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:37:04 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1007 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001262.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_20001262
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     ZnH4(CO)4
_chemical_formula_sum            'C4 H4 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                92.70261433
_cell_angle_beta                 100.71300788
_cell_angle_gamma                112.66411863
_cell_formula_units_Z            1
_cell_length_a                   3.84319445
_cell_length_b                   4.65198686
_cell_length_c                   7.04177214
_cell_volume                     113.166
_cod_data_source_file            0491.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        113.165886416
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001262
_tcod_source_structure_database_id 0491
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0491
_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 0.635260 0.490291 0.481809 1
C C2 1 0.528430 0.250028 0.306613 1
C C3 1 0.396742 0.395497 0.127930 1
C C4 1 0.118486 0.144435 0.965100 1
H H5 1 0.775021 0.196030 0.292780 1
H H6 1 0.293475 0.035269 0.322705 1
H H7 1 0.646223 0.539358 0.071415 1
H H8 1 0.260462 0.549657 0.166303 1
O O9 1 0.406994 0.435862 0.600168 1
O O10 1 0.929245 0.751921 0.496937 1
O O11 1 0.859782 0.204204 0.851765 1
O O12 1 0.146554 0.878676 0.947198 1
Zn Zn13 1 0.386480 0.825908 0.721230 1
