#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:07:42 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1145 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001399.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_20001399
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     CdH4(CO)4
_chemical_formula_sum            'C4 H4 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                82.21111662
_cell_angle_beta                 82.89462727
_cell_angle_gamma                77.48952172
_cell_formula_units_Z            1
_cell_length_a                   3.99810186
_cell_length_b                   4.06113376
_cell_length_c                   7.47432002
_cell_volume                     116.825
_cod_data_source_file            0646.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        116.825032036
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001399
_tcod_source_structure_database_id 0646
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0646
_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 0.773737 0.659272 0.458138 1
C C2 1 0.718924 0.922514 0.295489 1
C C3 1 0.590661 0.785030 0.136361 1
C C4 1 0.858760 0.734549 0.975989 1
H H5 1 0.519319 0.132917 0.336228 1
H H6 1 0.953434 0.017148 0.252272 1
H H7 1 0.372676 0.974339 0.091745 1
H H8 1 0.503500 0.549874 0.181843 1
O O9 1 0.541161 0.687575 0.595938 1
O O10 1 0.033195 0.416072 0.454194 1
O O11 1 0.834509 0.971538 0.839745 1
O O12 1 0.099699 0.474176 0.979663 1
Cd Cd13 1 0.307101 0.211903 0.716940 1
