#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:34:55 +0200 (Mon, 07 Mar 2016) $
#$Revision: 998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001253.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_20001253
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                83.25480731
_cell_angle_beta                 83.52853074
_cell_angle_gamma                72.69815522
_cell_formula_units_Z            1
_cell_length_a                   3.40551658
_cell_length_b                   4.41993395
_cell_length_c                   7.53228401
_cell_volume                     107.135
_cod_data_source_file            0478.cif
_cod_data_source_block           ZnH4(CO)4
_cod_original_cell_volume        107.135414353
_cod_chemical_formula_sum_orig   'Zn1 H4 C4 O4'
_tcod_database_code              20001253
_tcod_source_structure_database_id 0478
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0478
_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 0.694970 0.323631 0.483944 1
C C2 1 0.889899 0.207993 0.304461 1
C C3 1 0.766956 0.451345 0.145047 1
C C4 1 0.961626 0.335605 0.965556 1
H H5 1 0.222111 0.129142 0.311339 1
H H6 1 0.814318 0.988756 0.293060 1
H H7 1 0.842833 0.670484 0.156380 1
H H8 1 0.434720 0.530400 0.138237 1
O O9 1 0.743551 0.118412 0.622607 1
O O10 1 0.487694 0.614021 0.490521 1
O O11 1 0.913002 0.540747 0.826865 1
O O12 1 0.168826 0.045196 0.959002 1
Zn Zn13 1 0.328349 0.829621 0.724771 1
