#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:13:10 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1177 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001430.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_20001430
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     CdH8(C3O2)2
_chemical_formula_sum            'C6 H8 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                89.30324368
_cell_angle_beta                 86.97698277
_cell_angle_gamma                70.85996883
_cell_formula_units_Z            1
_cell_length_a                   3.91515432
_cell_length_b                   5.37840898
_cell_length_c                   8.43377178
_cell_volume                     167.539
_cod_data_source_file            0677.cif
_cod_data_source_block           CdH8(C3O2)2
_cod_original_cell_volume        167.539222569
_cod_chemical_formula_sum_orig   'Cd1 H8 C6 O4'
_tcod_database_code              20001430
_tcod_source_structure_database_id 0677
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0677
_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 0.281039 0.946052 0.668132 1
C C2 1 0.491128 0.039808 0.537805 1
C C3 1 0.277855 0.108379 0.387089 1
C C4 1 0.455537 0.119348 0.230901 1
C C5 1 0.202524 0.368191 0.293959 1
C C6 1 0.729822 0.001023 0.129911 1
H H7 1 0.563578 0.206760 0.579389 1
H H8 1 0.738538 0.875706 0.511844 1
H H9 1 0.929706 0.447631 0.253568 1
H H10 1 0.904063 0.803112 0.153728 1
H H11 1 0.488568 0.693379 0.052136 1
H H12 1 0.799234 0.100695 0.027623 1
H H13 1 0.054454 0.033628 0.383264 1
H H14 1 0.321592 0.595275 0.452136 1
O O15 1 0.113425 0.093148 0.783619 1
O O16 1 0.274886 0.708134 0.651391 1
O O17 1 0.560678 0.548897 0.975384 1
O O18 1 0.358324 0.561099 0.336786 1
Cd Cd19 1 0.087987 0.508557 0.863761 1
