#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:10:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1165 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001418.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_20001418
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                87.58426871
_cell_angle_beta                 81.39450831
_cell_angle_gamma                82.45476328
_cell_formula_units_Z            1
_cell_length_a                   3.73702654
_cell_length_b                   4.50981113
_cell_length_c                   8.36817285
_cell_volume                     138.200
_cod_data_source_file            0665.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        138.199665645
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001418
_tcod_source_structure_database_id 0665
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0665
_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 0.041780 0.450927 0.498380 1
C C2 1 0.235555 0.155783 0.547941 1
C C3 1 0.131657 0.051345 0.722813 1
C C4 1 0.167863 0.267775 0.856702 1
C C5 1 0.089591 0.098084 0.014719 1
H H6 1 0.156771 0.994486 0.469513 1
H H7 1 0.528333 0.151396 0.515590 1
H H8 1 0.304506 0.842847 0.740049 1
H H9 1 0.441541 0.333463 0.842508 1
H H10 1 0.852443 0.997468 0.739413 1
H H11 1 0.975212 0.470587 0.854689 1
O O12 1 0.156409 0.548966 0.348450 1
O O13 1 0.768251 0.581242 0.580946 1
O O14 1 0.817997 0.194700 0.122579 1
O O15 1 0.265482 0.836482 0.031979 1
Cd Cd16 1 0.680941 0.693512 0.213775 1
