#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:06:46 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1141 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001395.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_20001395
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                93.01337929
_cell_angle_beta                 92.18336869
_cell_angle_gamma                103.01683684
_cell_formula_units_Z            1
_cell_length_a                   3.58417310
_cell_length_b                   4.42662202
_cell_length_c                   7.57796261
_cell_volume                     116.825
_cod_data_source_file            0642.cif
_cod_data_source_block           CdH4(CO)4
_cod_original_cell_volume        116.824679319
_cod_chemical_formula_sum_orig   'Cd1 H4 C4 O4'
_tcod_database_code              20001395
_tcod_source_structure_database_id 0642
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0642
_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 0.034564 0.247132 0.525924 1
C C2 1 0.869824 0.134834 0.697626 1
C C3 1 0.855139 0.394472 0.835789 1
C C4 1 0.689625 0.282328 0.007387 1
H H5 1 0.590444 0.979113 0.668681 1
H H6 1 0.052716 0.989287 0.748923 1
H H7 1 0.672775 0.540295 0.784348 1
H H8 1 0.134671 0.549896 0.864910 1
O O9 1 0.955899 0.056938 0.386689 1
O O10 1 0.257157 0.514457 0.524972 1
O O11 1 0.467116 0.014973 0.008317 1
O O12 1 0.767595 0.472741 0.146543 1
Cd Cd13 1 0.361699 0.764784 0.266632 1
