#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:10:35 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1163 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001416.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_20001416
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     CdH6C5O4
_chemical_formula_sum            'C5 H6 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                85.39216089
_cell_angle_beta                 86.24459161
_cell_angle_gamma                89.71581505
_cell_formula_units_Z            1
_cell_length_a                   3.64645155
_cell_length_b                   4.15185028
_cell_length_c                   8.87513759
_cell_volume                     133.643
_cod_data_source_file            0663.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        133.643458157
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001416
_tcod_source_structure_database_id 0663
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0663
_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 0.347282 0.097429 0.557469 1
C C2 1 0.245519 0.280909 0.412259 1
C C3 1 0.136112 0.071523 0.287991 1
C C4 1 0.044691 0.283922 0.145549 1
C C5 1 0.177410 0.164832 0.993997 1
H H6 1 0.023236 0.443176 0.443191 1
H H7 1 0.477334 0.436120 0.370678 1
H H8 1 0.903606 0.916681 0.329588 1
H H9 1 0.752039 0.335059 0.142244 1
H H10 1 0.362466 0.910736 0.258907 1
H H11 1 0.174644 0.520889 0.144026 1
O O12 1 0.199635 0.820634 0.599747 1
O O13 1 0.594964 0.209221 0.634425 1
O O14 1 0.397171 0.925459 0.989594 1
O O15 1 0.082786 0.330204 0.872958 1
Cd Cd16 1 0.649713 0.680337 0.775833 1
