#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:06:19 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1139 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001393.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_20001393
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     CdH2C3O4
_chemical_formula_sum            'C3 H2 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                98.33641174
_cell_angle_beta                 89.68644619
_cell_angle_gamma                99.80461051
_cell_formula_units_Z            1
_cell_length_a                   3.58500281
_cell_length_b                   4.19000644
_cell_length_c                   6.48201877
_cell_volume                     94.913
_cod_data_source_file            0640.cif
_cod_data_source_block           CdH2C3O4
_cod_original_cell_volume        94.9132547792
_cod_chemical_formula_sum_orig   'Cd1 H2 C3 O4'
_tcod_database_code              20001393
_tcod_source_structure_database_id 0640
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0640
_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 0.256981 0.990304 0.811569 1
C C2 1 0.988071 0.036433 0.170600 1
C C3 1 0.054713 0.866582 0.980726 1
H H4 1 0.902087 0.620346 0.948725 1
H H5 1 0.507172 0.729676 0.192802 1
O O6 1 0.137098 0.320678 0.266982 1
O O7 1 0.700541 0.876573 0.286787 1
O O8 1 0.467216 0.274585 0.828492 1
O O9 1 0.215007 0.805493 0.627127 1
Cd Cd10 1 0.663217 0.438773 0.522688 1
