#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:10:26 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1162 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001415.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_20001415
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                87.96678269
_cell_angle_beta                 79.42962456
_cell_angle_gamma                65.78222861
_cell_formula_units_Z            1
_cell_length_a                   3.97074303
_cell_length_b                   4.60487412
_cell_length_c                   8.46742242
_cell_volume                     138.666
_cod_data_source_file            0662.cif
_cod_data_source_block           CdH6C5O4
_cod_original_cell_volume        138.666454076
_cod_chemical_formula_sum_orig   'Cd1 H6 C5 O4'
_tcod_database_code              20001415
_tcod_source_structure_database_id 0662
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0662
_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 0.211683 0.411100 0.532083 1
C C2 1 0.377443 0.538584 0.385778 1
C C3 1 0.094263 0.722591 0.278327 1
C C4 1 0.240548 0.904681 0.147853 1
C C5 1 0.447310 0.715371 0.990890 1
H H6 1 0.488934 0.693142 0.428265 1
H H7 1 0.608561 0.338324 0.316876 1
H H8 1 0.844782 0.894948 0.354440 1
H H9 1 0.009730 0.116320 0.118541 1
H H10 1 0.010352 0.560458 0.221629 1
H H11 1 0.427296 0.993425 0.189343 1
O O12 1 0.203235 0.506983 0.674153 1
O O13 1 0.088464 0.200238 0.510545 1
O O14 1 0.595611 0.413596 0.991932 1
O O15 1 0.454700 0.872878 0.860661 1
Cd Cd16 1 0.874080 0.100191 0.762354 1
