#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:07:28 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1144 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001398.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_20001398
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                76.59712358
_cell_angle_beta                 77.17816844
_cell_angle_gamma                70.81527559
_cell_formula_units_Z            1
_cell_length_a                   3.49914252
_cell_length_b                   5.08843133
_cell_length_c                   7.05439143
_cell_volume                     113.937
_cod_data_source_file            0645.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        113.936630657
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001398
_tcod_source_structure_database_id 0645
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0645
_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 0.486860 0.890977 0.465982 1
C C2 1 0.444535 0.878806 0.259090 1
C C3 1 0.645586 0.589942 0.197243 1
C C4 1 0.896982 0.594155 0.992242 1
H H5 1 0.125541 0.964287 0.239473 1
H H6 1 0.590786 0.031573 0.161569 1
H H7 1 0.428946 0.472140 0.213287 1
H H8 1 0.862433 0.459003 0.296654 1
O O9 1 0.312048 0.138099 0.520310 1
O O10 1 0.708160 0.687057 0.569310 1
O O11 1 0.002999 0.807656 0.898308 1
O O12 1 0.028763 0.351091 0.931433 1
Cd Cd13 1 0.654619 0.240011 0.728440 1
