#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:09:35 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1157 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001410.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_20001410
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                99.09386328
_cell_angle_beta                 90.00420551
_cell_angle_gamma                112.49078007
_cell_formula_units_Z            1
_cell_length_a                   3.76823726
_cell_length_b                   4.92200316
_cell_length_c                   8.03527953
_cell_volume                     135.667
_cod_data_source_file            0657.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        135.666916525
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001410
_tcod_source_structure_database_id 0657
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0657
_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 0.991129 0.108893 0.467946 1
C C2 1 0.857784 0.271242 0.614948 1
C C3 1 0.194504 0.494270 0.737009 1
C C4 1 0.080565 0.717077 0.859190 1
C C5 1 0.376193 0.879366 0.006194 1
H H6 1 0.711857 0.393691 0.563074 1
H H7 1 0.655752 0.109333 0.682601 1
H H8 1 0.424965 0.620633 0.664081 1
H H9 1 0.812360 0.594422 0.911042 1
H H10 1 0.299095 0.368023 0.809858 1
H H11 1 0.040105 0.879019 0.791630 1
O O12 1 0.141655 0.248285 0.345462 1
O O13 1 0.947015 0.840308 0.471660 1
O O14 1 0.600563 0.147955 0.002500 1
O O15 1 0.387392 0.739920 0.128662 1
Cd Cd16 1 0.784467 0.494176 0.237066 1
