#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:12:58 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1176 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001429.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_20001429
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                92.74950646
_cell_angle_beta                 96.10556825
_cell_angle_gamma                103.37613783
_cell_formula_units_Z            1
_cell_length_a                   3.59511291
_cell_length_b                   4.43207276
_cell_length_c                   10.18009849
_cell_volume                     156.470
_cod_data_source_file            0676.cif
_cod_data_source_block           CdH8(C3O2)2
_cod_original_cell_volume        156.469981888
_cod_chemical_formula_sum_orig   'Cd1 H8 C6 O4'
_tcod_database_code              20001429
_tcod_source_structure_database_id 0676
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0676
_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 0.557917 0.323584 0.590195 1
C C2 1 0.695394 0.401920 0.475385 1
C C3 1 0.668744 0.179964 0.356253 1
C C4 1 0.797850 0.347183 0.234385 1
C C5 1 0.791241 0.111018 0.119140 1
C C6 1 0.925557 0.241497 0.993249 1
H H7 1 0.872052 0.634226 0.474108 1
H H8 1 0.421489 0.867896 0.544478 1
H H9 1 0.376334 0.033352 0.331173 1
H H10 1 0.610319 0.499668 0.204578 1
H H11 1 0.506482 0.956059 0.094748 1
H H12 1 0.976496 0.954639 0.147779 1
H H13 1 0.851212 0.017255 0.378118 1
H H14 1 0.087707 0.495553 0.260491 1
O O15 1 0.332141 0.016980 0.600136 1
O O16 1 0.600583 0.500113 0.701663 1
O O17 1 0.143938 0.512405 0.998143 1
O O18 1 0.825640 0.063531 0.883858 1
Cd Cd19 1 0.206873 0.749014 0.801230 1
