#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:09:05 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1154 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001407.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_20001407
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                84.51361339
_cell_angle_beta                 85.45722457
_cell_angle_gamma                75.40897130
_cell_formula_units_Z            1
_cell_length_a                   3.71860502
_cell_length_b                   4.19369576
_cell_length_c                   9.16827126
_cell_volume                     137.506
_cod_data_source_file            0654.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        137.505743922
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001407
_tcod_source_structure_database_id 0654
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0654
_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 0.011686 0.924067 0.459079 1
C C2 1 0.818396 0.054474 0.600623 1
C C3 1 0.925940 0.829715 0.739528 1
C C4 1 0.755361 0.003020 0.877390 1
C C5 1 0.834804 0.786446 0.018474 1
H H6 1 0.880815 0.293929 0.604959 1
H H7 1 0.518526 0.113735 0.588910 1
H H8 1 0.227828 0.747388 0.743610 1
H H9 1 0.868410 0.215926 0.887975 1
H H10 1 0.826816 0.607159 0.737321 1
H H11 1 0.455706 0.101500 0.872963 1
O O12 1 0.949427 0.117926 0.339667 1
O O13 1 0.237730 0.641921 0.460239 1
O O14 1 0.113096 0.535352 0.018664 1
O O15 1 0.620709 0.859924 0.134420 1
Cd Cd16 1 0.394558 0.396722 0.237947 1
