#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:10:47 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1164 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001417.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_20001417
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                77.85066796
_cell_angle_beta                 81.47900311
_cell_angle_gamma                69.94359254
_cell_formula_units_Z            1
_cell_length_a                   3.75862399
_cell_length_b                   5.12719970
_cell_length_c                   7.69914704
_cell_volume                     135.785
_cod_data_source_file            0664.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        135.784972578
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001417
_tcod_source_structure_database_id 0664
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0664
_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 0.113243 0.678467 0.456989 1
C C2 1 0.893730 0.659400 0.639705 1
C C3 1 0.630856 0.945989 0.680090 1
C C4 1 0.393718 0.928555 0.861919 1
C C5 1 0.567030 0.977121 0.011558 1
H H6 1 0.732916 0.514818 0.647304 1
H H7 1 0.104811 0.555755 0.738198 1
H H8 1 0.433080 0.037562 0.577337 1
H H9 1 0.119766 0.092687 0.847929 1
H H10 1 0.792586 0.089874 0.669163 1
H H11 1 0.350074 0.724247 0.898565 1
O O12 1 0.254471 0.446246 0.392187 1
O O13 1 0.167857 0.906583 0.381378 1
O O14 1 0.470259 0.238440 0.036167 1
O O15 1 0.804150 0.780243 0.103797 1
Cd Cd16 1 0.837731 0.327729 0.221747 1
