#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:36:25 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1004 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001259.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_20001259
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                79.38703078
_cell_angle_beta                 88.82659274
_cell_angle_gamma                89.19033633
_cell_formula_units_Z            1
_cell_length_a                   3.72111967
_cell_length_b                   4.15581117
_cell_length_c                   7.53055813
_cell_volume                     114.432
_cod_data_source_file            0487.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        114.432118482
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001259
_tcod_source_structure_database_id 0487
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0487
_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 0.903434 0.554634 0.471378 1
C C2 1 0.031340 0.758538 0.295402 1
C C3 1 0.186760 0.552696 0.162634 1
C C4 1 0.265345 0.753265 0.977531 1
H H5 1 0.806840 0.908411 0.235390 1
H H6 1 0.231477 0.922645 0.331369 1
H H7 1 0.999073 0.365342 0.142958 1
H H8 1 0.432859 0.426956 0.215364 1
O O9 1 0.642087 0.666506 0.554555 1
O O10 1 0.050466 0.275075 0.534690 1
O O11 1 0.135570 0.666612 0.839503 1
O O12 1 0.459869 0.013706 0.965859 1
Zn Zn13 1 0.418205 0.298195 0.728141 1
