#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:07:14 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1143 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001397.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_20001397
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                82.94578954
_cell_angle_beta                 88.57809904
_cell_angle_gamma                80.32793856
_cell_formula_units_Z            1
_cell_length_a                   3.63729872
_cell_length_b                   4.68494677
_cell_length_c                   7.05961550
_cell_volume                     117.691
_cod_data_source_file            0644.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        117.690986041
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001397
_tcod_source_structure_database_id 0644
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0644
_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 0.275741 0.097667 0.531008 1
C C2 1 0.438473 0.076970 0.728149 1
C C3 1 0.422768 0.372284 0.800104 1
C C4 1 0.585510 0.351600 0.997243 1
H H5 1 0.274738 0.946090 0.824526 1
H H6 1 0.720811 0.955130 0.731433 1
H H7 1 0.140431 0.494125 0.796813 1
H H8 1 0.586516 0.503156 0.703728 1
O O9 1 0.381470 0.877713 0.434509 1
O O10 1 0.020740 0.306492 0.475391 1
O O11 1 0.840504 0.142765 0.052850 1
O O12 1 0.479825 0.571560 0.093739 1
Cd Cd13 1 0.930664 0.724647 0.264135 1
