#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:35:25 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001255.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_20001255
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                76.37360042
_cell_angle_beta                 77.63992956
_cell_angle_gamma                70.07603173
_cell_formula_units_Z            1
_cell_length_a                   3.41165225
_cell_length_b                   4.93692921
_cell_length_c                   6.92342914
_cell_volume                     105.398
_cod_data_source_file            0481.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        105.398176852
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001255
_tcod_source_structure_database_id 0481
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0481
_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 0.694491 0.205772 0.537135 1
C C2 1 0.749122 0.201273 0.749739 1
C C3 1 0.531241 0.490696 0.824370 1
C C4 1 0.286938 0.467581 0.035227 1
H H5 1 0.622537 0.032872 0.846876 1
H H6 1 0.081677 0.118386 0.763151 1
H H7 1 0.304818 0.633654 0.725287 1
H H8 1 0.746091 0.613559 0.814580 1
O O9 1 0.826035 0.951193 0.482306 1
O O10 1 0.507204 0.437700 0.428314 1
O O11 1 0.105893 0.716177 0.096159 1
O O12 1 0.240959 0.227737 0.133913 1
Zn Zn13 1 0.550671 0.837466 0.287633 1
