#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:11:07 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1166 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001419.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_20001419
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                102.59601894
_cell_angle_beta                 92.15545093
_cell_angle_gamma                103.81973854
_cell_formula_units_Z            1
_cell_length_a                   4.67975334
_cell_length_b                   5.38965808
_cell_length_c                   5.92376824
_cell_volume                     140.958
_cod_data_source_file            0666.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        140.958080985
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001419
_tcod_source_structure_database_id 0666
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0666
_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 0.885183 0.925193 0.534085 1
C C2 1 0.766176 0.114581 0.426036 1
C C3 1 0.989389 0.264033 0.285699 1
C C4 1 0.843375 0.259929 0.046945 1
C C5 1 0.747838 0.502524 0.023371 1
H H6 1 0.562681 0.001608 0.318815 1
H H7 1 0.696415 0.251445 0.564984 1
H H8 1 0.173567 0.174121 0.258509 1
H H9 1 0.999382 0.228929 0.919100 1
H H10 1 0.084463 0.468681 0.377656 1
H H11 1 0.648588 0.093531 0.001975 1
O O12 1 0.713883 0.714093 0.564369 1
O O13 1 0.164865 0.990730 0.597060 1
O O14 1 0.939847 0.718784 0.037244 1
O O15 1 0.468761 0.472498 0.979738 1
Cd Cd16 1 0.308900 0.723113 0.783849 1
