#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:35:10 +0200 (Mon, 07 Mar 2016) $
#$Revision: 999 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001254.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_20001254
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                78.03530372
_cell_angle_beta                 88.10532553
_cell_angle_gamma                75.55885067
_cell_formula_units_Z            1
_cell_length_a                   3.60079123
_cell_length_b                   4.29422417
_cell_length_c                   7.29056145
_cell_volume                     106.777
_cod_data_source_file            0479.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        106.776939486
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001254
_tcod_source_structure_database_id 0479
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0479
_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 0.478974 0.626135 0.525694 1
C C2 1 0.243265 0.642144 0.700395 1
C C3 1 0.451054 0.724033 0.859085 1
C C4 1 0.215400 0.740022 0.033804 1
H H5 1 0.984999 0.836195 0.661820 1
H H6 1 0.173950 0.406807 0.748592 1
H H7 1 0.520349 0.959417 0.810885 1
H H8 1 0.709317 0.530018 0.897645 1
O O9 1 0.423900 0.884261 0.393520 1
O O10 1 0.722975 0.357076 0.517313 1
O O11 1 0.270610 0.481875 0.165969 1
O O12 1 0.971350 0.009045 0.042211 1
Zn Zn13 1 0.847405 0.183104 0.279763 1
