#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:40:20 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1021 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001276.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_20001276
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     ZnH6C5O4
_chemical_formula_sum            'C5 H6 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                90.27568906
_cell_angle_beta                 89.55343398
_cell_angle_gamma                73.13794617
_cell_formula_units_Z            1
_cell_length_a                   3.94694829
_cell_length_b                   4.35342413
_cell_length_c                   7.97222188
_cell_volume                     131.088
_cod_data_source_file            0507.cif
_cod_data_source_block           ZnH6C5O4
_cod_original_cell_volume        131.08752357
_cod_chemical_formula_sum_orig   'Zn1 H6 C5 O4'
_tcod_database_code              20001276
_tcod_source_structure_database_id 0507
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0507
_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 0.868226 0.526074 0.454890 1
C C2 1 0.658704 0.570848 0.591396 1
C C3 1 0.647976 0.350428 0.736648 1
C C4 1 0.632791 0.539905 0.902533 1
C C5 1 0.609668 0.355023 0.059806 1
H H6 1 0.466016 0.805413 0.601022 1
H H7 1 0.267450 0.261576 0.327738 1
H H8 1 0.923567 0.912481 0.663527 1
H H9 1 0.873937 0.614159 0.911546 1
H H10 1 0.410475 0.269117 0.728600 1
H H11 1 0.408501 0.756467 0.900452 1
O O12 1 0.116147 0.216084 0.419784 1
O O13 1 0.958130 0.073598 0.742208 1
O O14 1 0.850577 0.087371 0.083232 1
O O15 1 0.368094 0.472396 0.169125 1
Zn Zn16 1 0.913811 0.846805 0.289508 1
