#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:09:55 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1159 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001412.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_20001412
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                74.94400071
_cell_angle_beta                 85.00339042
_cell_angle_gamma                74.44783140
_cell_formula_units_Z            1
_cell_length_a                   3.80941685
_cell_length_b                   4.49684436
_cell_length_c                   8.52996800
_cell_volume                     135.915
_cod_data_source_file            0659.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        135.915135623
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001412
_tcod_source_structure_database_id 0659
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0659
_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 0.773741 0.776647 0.529158 1
C C2 1 0.936095 0.788471 0.358703 1
C C3 1 0.943357 0.491954 0.302566 1
C C4 1 0.106804 0.484935 0.132765 1
C C5 1 0.965492 0.763118 0.990535 1
H H6 1 0.774615 0.998612 0.277489 1
H H7 1 0.211413 0.819080 0.358071 1
H H8 1 0.667715 0.462893 0.310813 1
H H9 1 0.400674 0.451683 0.130862 1
H H10 1 0.102713 0.287556 0.388268 1
H H11 1 0.069466 0.275007 0.100752 1
O O12 1 0.858446 0.507325 0.639020 1
O O13 1 0.552029 0.024430 0.553843 1
O O14 1 0.680026 0.982108 0.007788 1
O O15 1 0.143305 0.768764 0.854955 1
Cd Cd16 1 0.406610 0.259959 0.767450 1
