#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:12:02 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1171 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001424.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_20001424
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     CdH8(C3O2)2
_chemical_formula_sum            'C6 H8 Cd O4'
_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                84.78693079
_cell_angle_beta                 89.68210205
_cell_angle_gamma                72.59951308
_cell_formula_units_Z            1
_cell_length_a                   3.81479900
_cell_length_b                   4.58255355
_cell_length_c                   9.33448087
_cell_volume                     155.029
_cod_data_source_file            0671.cif
_cod_data_source_block           CdH8(C3O2)2
_cod_original_cell_volume        155.029173564
_cod_chemical_formula_sum_orig   'Cd1 H8 C6 O4'
_tcod_database_code              20001424
_tcod_source_structure_database_id 0671
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0671
_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 0.248695 0.311914 0.593036 1
C C2 1 0.071472 0.493199 0.454498 1
C C3 1 0.955158 0.308624 0.343860 1
C C4 1 0.256058 0.130720 0.248200 1
C C5 1 0.139796 0.946069 0.137588 1
C C6 1 0.962374 0.127200 0.999052 1
H H7 1 0.833571 0.675665 0.484431 1
H H8 1 0.264083 0.610592 0.409948 1
H H9 1 0.741806 0.469827 0.274666 1
H H10 1 0.381529 0.288455 0.189472 1
H H11 1 0.947340 0.828562 0.182186 1
H H12 1 0.377767 0.763681 0.107643 1
H H13 1 0.829670 0.150889 0.402577 1
H H14 1 0.469417 0.969546 0.317400 1
O O15 1 0.430141 0.029697 0.590073 1
O O16 1 0.210795 0.453308 0.708499 1
O O17 1 0.000220 0.985697 0.883626 1
O O18 1 0.780790 0.409410 0.001983 1
Cd Cd19 1 0.605468 0.719585 0.796034 1
