#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:36:11 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1003 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001258.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_20001258
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                67.95196188
_cell_angle_beta                 89.97085992
_cell_angle_gamma                60.87170643
_cell_formula_units_Z            1
_cell_length_a                   4.69759153
_cell_length_b                   4.81671335
_cell_length_c                   6.41160110
_cell_volume                     114.447
_cod_data_source_file            0486.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        114.446666158
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001258
_tcod_source_structure_database_id 0486
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0486
_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 0.347449 0.119368 0.538986 1
C C2 1 0.123598 0.051792 0.694602 1
C C3 1 0.314021 0.668273 0.876222 1
C C4 1 0.604121 0.600381 0.033188 1
H H5 1 0.032753 0.234318 0.773948 1
H H6 1 0.904470 0.111430 0.586141 1
H H7 1 0.406452 0.485604 0.796976 1
H H8 1 0.152723 0.609298 0.983352 1
O O9 1 0.293384 0.429209 0.419840 1
O O10 1 0.601711 0.847170 0.536174 1
O O11 1 0.861088 0.291193 0.150283 1
O O12 1 0.583812 0.872443 0.038507 1
Zn Zn13 1 0.846764 0.859212 0.285740 1
