#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:09:15 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1155 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001408.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_20001408
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                93.76792153
_cell_angle_beta                 94.21253109
_cell_angle_gamma                98.92246133
_cell_formula_units_Z            1
_cell_length_a                   3.66689454
_cell_length_b                   4.24917799
_cell_length_c                   8.78319425
_cell_volume                     134.419
_cod_data_source_file            0655.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        134.4186101
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001408
_tcod_source_structure_database_id 0655
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0655
_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 0.403440 0.057449 0.543086 1
C C2 1 0.458045 0.868914 0.397609 1
C C3 1 0.597381 0.064742 0.266955 1
C C4 1 0.625694 0.830433 0.130207 1
C C5 1 0.763796 0.960319 0.985202 1
H H6 1 0.653394 0.711477 0.430175 1
H H7 1 0.197999 0.710214 0.360643 1
H H8 1 0.865539 0.210921 0.303685 1
H H9 1 0.812962 0.663859 0.162020 1
H H10 1 0.407255 0.227045 0.234514 1
H H11 1 0.359997 0.677255 0.099257 1
O O12 1 0.159582 0.941618 0.630372 1
O O13 1 0.589399 0.338158 0.576989 1
O O14 1 0.979928 0.226847 0.989835 1
O O15 1 0.671658 0.778979 0.859864 1
Cd Cd16 1 0.112434 0.458416 0.760587 1
