#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:35:41 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1001 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001256.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_20001256
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                83.53820059
_cell_angle_beta                 95.81624601
_cell_angle_gamma                107.04205039
_cell_formula_units_Z            1
_cell_length_a                   3.40275871
_cell_length_b                   4.41759418
_cell_length_c                   7.51281192
_cell_volume                     107.010
_cod_data_source_file            0484.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        107.009734653
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001256
_tcod_source_structure_database_id 0484
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0484
_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 0.976662 0.666859 0.509230 1
C C2 1 0.172091 0.781813 0.688431 1
C C3 1 0.051698 0.538626 0.848200 1
C C4 1 0.247297 0.653576 0.027380 1
H H5 1 0.503605 0.861228 0.679543 1
H H6 1 0.095275 0.000480 0.701376 1
H H7 1 0.128391 0.319910 0.835237 1
H H8 1 0.720193 0.459264 0.857129 1
O O9 1 0.026984 0.872231 0.370636 1
O O10 1 0.767249 0.377684 0.502795 1
O O11 1 0.197146 0.448187 0.165964 1
O O12 1 0.456687 0.942756 0.033811 1
Zn Zn13 1 0.612115 0.160229 0.268276 1
