#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:12:14 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1172 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001425.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_20001425
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                86.23546115
_cell_angle_beta                 89.66645551
_cell_angle_gamma                78.88527776
_cell_formula_units_Z            1
_cell_length_a                   3.77676070
_cell_length_b                   4.02977123
_cell_length_c                   10.48132853
_cell_volume                     156.187
_cod_data_source_file            0672.cif
_cod_data_source_block           CdH8(C3O2)2
_cod_original_cell_volume        156.186740928
_cod_chemical_formula_sum_orig   'Cd1 H8 C6 O4'
_tcod_database_code              20001425
_tcod_source_structure_database_id 0672
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0672
_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 0.678647 0.632690 0.598209 1
C C2 1 0.604575 0.836060 0.471299 1
C C3 1 0.724837 0.637794 0.353593 1
C C4 1 0.753901 0.868619 0.233649 1
C C5 1 0.873556 0.670249 0.115917 1
C C6 1 0.799590 0.873617 0.989009 1
H H7 1 0.320032 0.956956 0.466335 1
H H8 1 0.754980 0.040028 0.477621 1
H H9 1 0.533316 0.474583 0.335534 1
H H10 1 0.493003 0.035269 0.213337 1
H H11 1 0.722599 0.466663 0.109653 1
H H12 1 0.157947 0.548841 0.120822 1
H H13 1 0.985821 0.471370 0.373987 1
H H14 1 0.945701 0.031608 0.251652 1
O O15 1 0.939201 0.376237 0.605008 1
O O16 1 0.485364 0.723150 0.695783 1
O O17 1 0.539027 0.130072 0.982196 1
O O18 1 0.992896 0.783139 0.891433 1
Cd Cd19 1 0.239131 0.253112 0.793598 1
