#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:11:17 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1167 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001420.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_20001420
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                104.22909175
_cell_angle_beta                 98.41562327
_cell_angle_gamma                102.71213711
_cell_formula_units_Z            1
_cell_length_a                   3.64562427
_cell_length_b                   5.19728535
_cell_length_c                   8.54174996
_cell_volume                     149.555
_cod_data_source_file            0667.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        149.554979148
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001420
_tcod_source_structure_database_id 0667
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0667
_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 0.234892 0.695636 0.491136 1
C C2 1 0.155545 0.544796 0.598411 1
C C3 1 0.060260 0.652984 0.765517 1
C C4 1 0.742357 0.472048 0.055680 1
C C5 1 0.024062 0.949651 0.815380 1
H H6 1 0.291561 0.095463 0.818389 1
H H7 1 0.285868 0.375787 0.591327 1
H H8 1 0.287443 0.636040 0.858623 1
H H9 1 0.794941 0.981223 0.731056 1
H H10 1 0.798739 0.510655 0.774367 1
H H11 1 0.964509 0.001126 0.939232 1
O O12 1 0.364423 0.597502 0.345141 1
O O13 1 0.230798 0.949982 0.502677 1
O O14 1 0.802685 0.704510 0.115536 1
O O15 1 0.246473 0.288624 0.265126 1
Cd Cd16 1 0.721989 0.119767 0.371545 1
