#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:10:06 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1160 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001413.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_20001413
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     CdH6C5O4
_chemical_formula_sum            'C5 H6 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                95.20790755
_cell_angle_beta                 93.89539867
_cell_angle_gamma                101.10144430
_cell_formula_units_Z            1
_cell_length_a                   3.93104031
_cell_length_b                   4.24041217
_cell_length_c                   8.28238227
_cell_volume                     134.402
_cod_data_source_file            0660.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        134.401937051
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001413
_tcod_source_structure_database_id 0660
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0660
_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 0.145623 0.033971 0.457010 1
C C2 1 0.305876 0.915563 0.604413 1
C C3 1 0.045839 0.739558 0.711655 1
C C4 1 0.205973 0.575925 0.847838 1
C C5 1 0.353585 0.786143 0.003924 1
H H6 1 0.456888 0.746998 0.554783 1
H H7 1 0.488052 0.116722 0.672518 1
H H8 1 0.866425 0.549257 0.633053 1
H H9 1 0.011989 0.377786 0.880807 1
H H10 1 0.891144 0.901578 0.765584 1
H H11 1 0.419399 0.469307 0.805559 1
O O12 1 0.858013 0.878513 0.382244 1
O O13 1 0.296574 0.299894 0.406922 1
O O14 1 0.564716 0.056093 0.996275 1
O O15 1 0.277867 0.678730 0.139500 1
Cd Cd16 1 0.771300 0.359588 0.237417 1
