#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:10:16 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1161 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001414.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_20001414
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                76.12405408
_cell_angle_beta                 87.79247956
_cell_angle_gamma                74.05774307
_cell_formula_units_Z            1
_cell_length_a                   3.76297069
_cell_length_b                   4.67063163
_cell_length_c                   8.40516116
_cell_volume                     137.838
_cod_data_source_file            0661.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        137.83844594
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001414
_tcod_source_structure_database_id 0661
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0661
_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 0.292536 0.877968 0.444860 1
C C2 1 0.551424 0.723010 0.592329 1
C C3 1 0.365309 0.668214 0.759915 1
C C4 1 0.329821 0.338245 0.821709 1
C C5 1 0.525911 0.179393 0.987453 1
H H6 1 0.739817 0.510487 0.574154 1
H H7 1 0.710606 0.885230 0.592884 1
H H8 1 0.098422 0.835284 0.756616 1
H H9 1 0.041657 0.337302 0.836905 1
H H10 1 0.532176 0.712784 0.848622 1
H H11 1 0.439995 0.202672 0.733426 1
O O12 1 0.307966 0.750565 0.323583 1
O O13 1 0.072814 0.139627 0.446998 1
O O14 1 0.452459 0.319474 0.105463 1
O O15 1 0.764721 0.922251 0.001485 1
Cd Cd16 1 0.880847 0.518101 0.220900 1
