#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:41:22 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1025 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001280.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_20001280
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     ZnH8(C3O2)2
_chemical_formula_sum            'C6 H8 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                94.36952769
_cell_angle_beta                 98.68055595
_cell_angle_gamma                102.24351163
_cell_formula_units_Z            1
_cell_length_a                   3.85090795
_cell_length_b                   4.14341777
_cell_length_c                   9.94568446
_cell_volume                     152.342
_cod_data_source_file            0512.cif
_cod_data_source_block           ZnH8(C3O2)2
_cod_original_cell_volume        152.342150222
_cod_chemical_formula_sum_orig   'Zn1 H8 C6 O4'
_tcod_database_code              20001280
_tcod_source_structure_database_id 0512
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0512
_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 0.814902 0.170813 0.405692 1
C C2 1 0.794525 0.370272 0.536336 1
C C3 1 0.660934 0.162740 0.647179 1
C C4 1 0.651196 0.386305 0.775842 1
C C5 1 0.542642 0.195887 0.894849 1
C C6 1 0.644573 0.400031 0.034150 1
H H7 1 0.059150 0.533979 0.574564 1
H H8 1 0.610418 0.528781 0.505352 1
H H9 1 0.839852 0.996184 0.673941 1
H H10 1 0.918939 0.548786 0.809995 1
H H11 1 0.683263 0.993671 0.906152 1
H H12 1 0.254750 0.079941 0.878292 1
H H13 1 0.393914 0.004753 0.606463 1
H H14 1 0.466801 0.548765 0.750594 1
O O15 1 0.066236 0.281184 0.339784 1
O O16 1 0.580848 0.896207 0.363391 1
O O17 1 0.910701 0.658411 0.046979 1
O O18 1 0.484770 0.313720 0.131701 1
Zn Zn19 1 0.177972 0.922132 0.214504 1
