#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:08:32 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1151 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001404.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_20001404
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                98.27879693
_cell_angle_beta                 96.95706988
_cell_angle_gamma                95.61809828
_cell_formula_units_Z            1
_cell_length_a                   3.78156314
_cell_length_b                   4.26842893
_cell_length_c                   7.30964426
_cell_volume                     115.097
_cod_data_source_file            0651.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        115.096503597
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001404
_tcod_source_structure_database_id 0651
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0651
_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 0.884661 0.698284 0.532411 1
C C2 1 0.784068 0.874482 0.709638 1
C C3 1 0.611312 0.655267 0.830101 1
C C4 1 0.510680 0.831436 0.007326 1
H H5 1 0.024805 0.019592 0.786635 1
H H6 1 0.603898 0.041916 0.666956 1
H H7 1 0.791497 0.487847 0.872785 1
H H8 1 0.370597 0.510139 0.753095 1
O O9 1 0.118249 0.828973 0.447561 1
O O10 1 0.746348 0.405920 0.472702 1
O O11 1 0.648995 0.123789 0.067073 1
O O12 1 0.277052 0.700722 0.092139 1
Cd Cd13 1 0.197672 0.264912 0.269874 1
