#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:07:53 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1147 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001400.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_20001400
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                91.05380813
_cell_angle_beta                 90.93403488
_cell_angle_gamma                100.41282229
_cell_formula_units_Z            1
_cell_length_a                   3.57969147
_cell_length_b                   4.21772196
_cell_length_c                   7.83873548
_cell_volume                     116.358
_cod_data_source_file            0647.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        116.358378383
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001400
_tcod_source_structure_database_id 0647
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0647
_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 0.320333 0.721724 0.516817 1
C C2 1 0.413489 0.878730 0.691995 1
C C3 1 0.271062 0.655297 0.838008 1
C C4 1 0.208335 0.822938 0.003481 1
H H5 1 0.717750 0.970760 0.701143 1
H H6 1 0.282445 0.092891 0.691520 1
H H7 1 0.469159 0.495476 0.866856 1
H H8 1 0.004819 0.498430 0.801061 1
O O9 1 0.461769 0.865367 0.384576 1
O O10 1 0.081178 0.455339 0.507108 1
O O11 1 0.397075 0.106020 0.039712 1
O O12 1 0.949025 0.688141 0.103673 1
Cd Cd13 1 0.949452 0.204762 0.252318 1
