#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:11:38 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1169 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001422.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_20001422
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                84.18733093
_cell_angle_beta                 85.75959005
_cell_angle_gamma                73.22572379
_cell_formula_units_Z            1
_cell_length_a                   3.62909003
_cell_length_b                   4.42845433
_cell_length_c                   10.40765385
_cell_volume                     159.148
_cod_data_source_file            0669.cif
_cod_data_source_block           CdH8(C3O2)2
_cod_original_cell_volume        159.147825075
_cod_chemical_formula_sum_orig   'Cd1 H8 C6 O4'
_tcod_database_code              20001422
_tcod_source_structure_database_id 0669
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0669
_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 0.070537 0.719502 0.606594 1
C C2 1 0.252483 0.586831 0.481043 1
C C3 1 0.142174 0.811478 0.359780 1
C C4 1 0.300292 0.646548 0.236646 1
C C5 1 0.189888 0.871162 0.115377 1
C C6 1 0.371553 0.738387 0.989810 1
H H7 1 0.564422 0.509128 0.489507 1
H H8 1 0.175076 0.367179 0.476500 1
H H9 1 0.252998 0.015256 0.362764 1
H H10 1 0.613275 0.550176 0.238358 1
H H11 1 0.267419 0.090777 0.119878 1
H H12 1 0.877922 0.948940 0.106973 1
H H13 1 0.829196 0.907884 0.358057 1
H H14 1 0.189493 0.442743 0.233683 1
O O15 1 0.858859 0.003388 0.604388 1
O O16 1 0.130419 0.534218 0.712276 1
O O17 1 0.583170 0.454465 0.992029 1
O O18 1 0.311575 0.923583 0.884105 1
Cd Cd19 1 0.720940 0.228997 0.798204 1
