#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:09:26 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1156 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001409.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_20001409
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                102.50780110
_cell_angle_beta                 93.19865365
_cell_angle_gamma                101.75001507
_cell_formula_units_Z            1
_cell_length_a                   3.88297566
_cell_length_b                   4.43791580
_cell_length_c                   8.22495630
_cell_volume                     134.730
_cod_data_source_file            0656.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        134.729685674
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001409
_tcod_source_structure_database_id 0656
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0656
_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 0.512801 0.736423 0.543943 1
C C2 1 0.595690 0.508802 0.395150 1
C C3 1 0.819686 0.648789 0.270629 1
C C4 1 0.614583 0.768357 0.140734 1
C C5 1 0.824247 0.793525 0.992303 1
H H6 1 0.737012 0.358289 0.448124 1
H H7 1 0.346168 0.354250 0.332602 1
H H8 1 0.932255 0.459970 0.201782 1
H H9 1 0.369263 0.594411 0.095046 1
H H10 1 0.037673 0.839741 0.338280 1
H H11 1 0.552691 0.994018 0.194927 1
O O12 1 0.261971 0.642858 0.628470 1
O O13 1 0.685236 0.026732 0.585180 1
O O14 1 0.044839 0.052382 0.995998 1
O O15 1 0.780990 0.545087 0.871813 1
Cd Cd16 1 0.227610 0.212706 0.761843 1
