#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:06:05 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1138 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001392.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_20001392
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     CdH2C3O4
_chemical_formula_sum            'C3 H2 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                93.78198049
_cell_angle_beta                 91.35169197
_cell_angle_gamma                102.80118776
_cell_formula_units_Z            1
_cell_length_a                   3.58236155
_cell_length_b                   4.29412401
_cell_length_c                   6.56970925
_cell_volume                     98.260
_cod_data_source_file            0639.cif
_cod_data_source_block           CdH2C3O4
_cod_original_cell_volume        98.2601482289
_cod_chemical_formula_sum_orig   'Cd1 H2 C3 O4'
_tcod_database_code              20001392
_tcod_source_structure_database_id 0639
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0639
_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 0.006286 0.025873 0.191286 1
C C2 1 0.927620 0.998669 0.800460 1
C C3 1 0.996321 0.834109 0.988471 1
H H4 1 0.262506 0.755068 0.976070 1
H H5 1 0.775516 0.616065 0.995664 1
O O6 1 0.120539 0.279464 0.772490 1
O O7 1 0.659753 0.856197 0.669299 1
O O8 1 0.845799 0.264449 0.202389 1
O O9 1 0.164901 0.929588 0.343777 1
Cd Cd10 1 0.619165 0.357977 0.515378 1
