#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:08:23 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1150 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001403.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_20001403
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                83.72970182
_cell_angle_beta                 80.10354963
_cell_angle_gamma                82.16978665
_cell_formula_units_Z            1
_cell_length_a                   3.57796873
_cell_length_b                   4.64348683
_cell_length_c                   7.42970833
_cell_volume                     120.002
_cod_data_source_file            0650.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        120.001949747
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001403
_tcod_source_structure_database_id 0650
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0650
_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 0.442753 0.000390 0.543999 1
C C2 1 0.317333 0.891268 0.741583 1
C C3 1 0.452002 0.572113 0.791451 1
C C4 1 0.515405 0.504701 0.987866 1
H H5 1 0.440551 0.025434 0.822912 1
H H6 1 0.011339 0.946378 0.780683 1
H H7 1 0.715753 0.499978 0.702726 1
H H8 1 0.240318 0.438169 0.770888 1
O O9 1 0.290273 0.260791 0.491029 1
O O10 1 0.722243 0.869527 0.442799 1
O O11 1 0.332760 0.668170 0.113081 1
O O12 1 0.757222 0.286311 0.024313 1
Cd Cd13 1 0.837957 0.433927 0.301206 1
