#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:34:43 +0200 (Mon, 07 Mar 2016) $
#$Revision: 997 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001252.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_20001252
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                92.07028006
_cell_angle_beta                 91.60890167
_cell_angle_gamma                104.44154238
_cell_formula_units_Z            1
_cell_length_a                   3.39862058
_cell_length_b                   4.40558400
_cell_length_c                   7.26429169
_cell_volume                     105.185
_cod_data_source_file            0477.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        105.184729663
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001252
_tcod_source_structure_database_id 0477
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0477
_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 0.032010 0.326585 0.518231 1
C C2 1 0.866195 0.219327 0.702136 1
C C3 1 0.853081 0.482715 0.841387 1
C C4 1 0.687434 0.375430 0.025308 1
H H5 1 0.570983 0.056373 0.676246 1
H H6 1 0.057512 0.077115 0.757620 1
H H7 1 0.661648 0.624865 0.785935 1
H H8 1 0.148265 0.645719 0.867249 1
O O9 1 0.955014 0.123001 0.380885 1
O O10 1 0.252344 0.604327 0.507667 1
O O11 1 0.764626 0.578959 0.162678 1
O O12 1 0.467072 0.097690 0.035865 1
Zn Zn13 1 0.360033 0.851014 0.271763 1
