#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:08:03 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1148 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001401.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_20001401
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                89.59933432
_cell_angle_beta                 71.05588841
_cell_angle_gamma                63.85943141
_cell_formula_units_Z            1
_cell_length_a                   4.58381502
_cell_length_b                   4.83791488
_cell_length_c                   6.56690961
_cell_volume                     122.055
_cod_data_source_file            0648.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        122.054607587
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001401
_tcod_source_structure_database_id 0648
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0648
_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 0.215915 0.433385 0.549834 1
C C2 1 0.165313 0.192696 0.685834 1
C C3 1 0.800861 0.338491 0.863246 1
C C4 1 0.776256 0.578165 0.024600 1
H H5 1 0.202024 0.001213 0.576811 1
H H6 1 0.368674 0.090185 0.755289 1
H H7 1 0.749807 0.160681 0.948754 1
H H8 1 0.599823 0.449256 0.793629 1
O O9 1 0.516509 0.380098 0.413325 1
O O10 1 0.947075 0.692870 0.574816 1
O O11 1 0.047450 0.503158 0.073318 1
O O12 1 0.510525 0.848536 0.100669 1
Cd Cd13 1 0.967018 0.921919 0.271368 1
